rosat:rank4.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank4.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank4.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank4.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank4.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank4.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank4.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank4.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank4.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank4.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank4.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank4.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank9.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank9.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank9.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank9.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank3.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank9.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank3.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank10.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank3.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank3.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank10.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank9.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank9.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank10.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank9.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank10.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank3.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank11.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank10.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank3.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank1.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank9.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank3.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank3.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank11.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank10.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank9.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank1.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank11.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank10.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank9.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank3.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank10.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank1.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank9.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank11.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank1.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank10.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank11.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank3.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank3.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank1.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank3.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank11.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank10.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank1.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank10.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank11.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank1.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank11.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank10.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank1.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank11.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank1.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank11.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank1.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank11.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank1.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank11.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank1.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank6.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank4.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank6.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank6.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank6.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank8.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank4.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank6.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank8.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank0.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank8.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank6.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank6.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank8.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank6.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank2.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank8.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank6.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank0.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank0.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank2.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank0.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank8.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank2.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank6.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank8.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank6.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank2.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank8.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank6.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank0.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank8.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank2.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank0.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank7.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank0.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank0.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank8.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank8.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank5.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank2.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank8.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank2.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank2.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank7.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank7.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank0.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank5.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank7.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank5.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank5.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank2.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank0.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank0.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank7.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank5.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank0.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank2.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank7.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank2.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank7.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank2.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank7.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank5.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank7.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank5.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank5.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank7.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank7.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank7.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank5.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank5.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank5.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank5.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank9.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank3.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank10.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank9.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank3.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank10.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank11.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank11.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank1.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank1.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank6.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank6.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank8.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank8.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank0.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank2.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank0.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank2.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank7.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank7.openmx: Failed to get docker0 (unit 1) cpu set
rosat:rank5.openmx: Failed to get br-534b8aca38dd (unit 0) cpu set
rosat:rank5.openmx: Failed to get docker0 (unit 1) cpu set

The number of threads in each node for OpenMP parallelization is 1.


*******************************************************
*******************************************************
 Welcome to OpenMX   Ver. 3.9.9                           
 Copyright (C), 2002-2019, T. Ozaki                    
 OpenMX comes with ABSOLUTELY NO WARRANTY.             
 This is free software, and you are welcome to         
 redistribute it under the constitution of the GNU-GPL.
*******************************************************
*******************************************************

Automatic determination of Kerker_factor:   2.192571415857


<Input_std>  Your input file was normally read.
<Input_std>  The system includes 1 species and 4 atoms.

*******************************************************
                     PAO and VPS                       
*******************************************************

<SetPara_DFT>  PAOs of species C were normally found.
<SetPara_DFT>  VPSs of species C were normally found.
               C_PBE19.vps is j-dependent.
               In case of scf.SpinOrbit.Coupling=off,
               j-dependent pseudo potentials are averaged by j-degeneracy,
               which corresponds to a scalar relativistic treatment.

*******************************************************
     Fourier transform of PAO and projectors of VNL    
*******************************************************

<FT_PAO>          Fourier transform of pseudo atomic orbitals
<FT_NLP>          Fourier transform of non-local projectors
<FT_ProExpn_VNA>  Fourier transform of VNA separable projectors
<FT_VNA>          Fourier transform of VNA potentials
<FT_ProductPAO>   Fourier transform of product of PAOs

*******************************************************
  Allocation of atoms to processors at MD_iter=    1     
*******************************************************

 proc =   0  # of atoms=   1  estimated weight=         1.00000
 proc =   1  # of atoms=   1  estimated weight=         1.00000
 proc =   2  # of atoms=   1  estimated weight=         1.00000
 proc =   3  # of atoms=   1  estimated weight=         1.00000
 proc =   4  # of atoms=   0  estimated weight=         0.00000
 proc =   5  # of atoms=   0  estimated weight=         0.00000
 proc =   6  # of atoms=   0  estimated weight=         0.00000
 proc =   7  # of atoms=   0  estimated weight=         0.00000
 proc =   8  # of atoms=   0  estimated weight=         0.00000
 proc =   9  # of atoms=   0  estimated weight=         0.00000
 proc =  10  # of atoms=   0  estimated weight=         0.00000
 proc =  11  # of atoms=   0  estimated weight=         0.00000




*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.662504491005,  0.000000000000,  0.000000000000
B  = -2.331252151016,  4.037847250686,  0.000000000000
C  =  0.000000000000,  0.000000000000, 12.666971251442
reciprocal lattice vectors (bohr^-1)
RA =  1.347598767851,  0.778036495988, -0.000000000000
RB =  0.000000000000,  1.556073055045,  0.000000000000
RC =  0.000000000000, -0.000000000000,  0.496029017707
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.474492836751 (Bohr^3)
GridVol     =      0.003379740545 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.474492836751 (Bohr^3)
GridVol     =      0.003379740545 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.662504491005,  0.000000000000,  0.000000000000
B  = -2.331252151016,  4.037847250686,  0.000000000000
C  =  0.000000000000,  0.000000000000, 12.666971251442
reciprocal lattice vectors (bohr^-1)
RA =  1.347598767851,  0.778036495988, -0.000000000000
RB =  0.000000000000,  1.556073055045,  0.000000000000
RC =  0.000000000000, -0.000000000000,  0.496029017707
Required cutoff energy (Ryd) for 3D-grids = 482.4717
    Used cutoff energy (Ryd) for 3D-grids = 474.5872, 474.5872, 498.2407
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.474492836751 (Bohr^3)
GridVol     =      0.003379740545 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166518017536,  0.000000000000,  0.000000000000
  gtv_b = -0.083259005393,  0.144208830382,  0.000000000000
  gtv_c =  0.000000000000,  0.000000000000,  0.140744125016
  |gtv_a| =  0.166518017536
  |gtv_b| =  0.166518013257
  |gtv_c| =  0.140744125016
Num. of grids overlapping with atom    1 = 267710
Num. of grids overlapping with atom    2 = 267710
Num. of grids overlapping with atom    3 = 267708
Num. of grids overlapping with atom    4 = 267708

*******************************************************
             SCF calculation at MD = 1                
*******************************************************

<MD= 1>  Calculation of the overlap matrix
<MD= 1>  Calculation of the nonlocal matrix
<MD= 1>  Calculation of the VNA projector matrix

******************* MD= 1  SCF= 1 *******************
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.080481
<Band_DFT>  DM, time=0.236132
    1    C  MulP   1.9961  1.9961 sum   3.9922
    2    C  MulP   1.9961  1.9961 sum   3.9922
    3    C  MulP   2.0039  2.0039 sum   4.0078
    4    C  MulP   2.0039  2.0039 sum   4.0078
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.050000000000
<DFT>  Uele   =   -6.468032715020  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD= 1  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066158
<Band_DFT>  DM, time=0.214176
    1    C  MulP   1.9961  1.9961 sum   3.9922
    2    C  MulP   1.9961  1.9961 sum   3.9922
    3    C  MulP   2.0039  2.0039 sum   4.0078
    4    C  MulP   2.0039  2.0039 sum   4.0078
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.010000000000
<DFT>  Uele   =   -6.468032715020  dUele     =   0.000000000000
<DFT>  NormRD =    2.555842463088  Criterion =   0.000000010000

******************* MD= 1  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067713
<Band_DFT>  DM, time=0.215687
    1    C  MulP   1.9962  1.9962 sum   3.9924
    2    C  MulP   1.9962  1.9962 sum   3.9924
    3    C  MulP   2.0038  2.0038 sum   4.0076
    4    C  MulP   2.0038  2.0038 sum   4.0076
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -6.475105365944  dUele     =   0.007072650923
<DFT>  NormRD =    2.529468567497  Criterion =   0.000000010000

******************* MD= 1  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066718
<Band_DFT>  DM, time=0.213830
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -6.683207500207  dUele     =   0.208102134263
<DFT>  NormRD =    1.748473397194  Criterion =   0.000000010000

******************* MD= 1  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066708
<Band_DFT>  DM, time=0.217349
    1    C  MulP   1.9998  1.9998 sum   3.9996
    2    C  MulP   1.9998  1.9998 sum   3.9996
    3    C  MulP   2.0002  2.0002 sum   4.0004
    4    C  MulP   2.0002  2.0002 sum   4.0004
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -6.819208001645  dUele     =   0.136000501438
<DFT>  NormRD =    1.213078263202  Criterion =   0.000000010000

******************* MD= 1  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067063
<Band_DFT>  DM, time=0.213992
    1    C  MulP   1.9999  1.9999 sum   3.9999
    2    C  MulP   1.9999  1.9999 sum   3.9999
    3    C  MulP   2.0001  2.0001 sum   4.0001
    4    C  MulP   2.0001  2.0001 sum   4.0001
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -6.908794628400  dUele     =   0.089586626755
<DFT>  NormRD =    0.844375197461  Criterion =   0.000000010000

******************* MD= 1  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066848
<Band_DFT>  DM, time=0.212565
    1    C  MulP   1.9999  1.9999 sum   3.9999
    2    C  MulP   1.9999  1.9999 sum   3.9999
    3    C  MulP   2.0001  2.0001 sum   4.0001
    4    C  MulP   2.0001  2.0001 sum   4.0001
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -6.968192423361  dUele     =   0.059397794961
<DFT>  NormRD =    0.589489815298  Criterion =   0.000000010000

******************* MD= 1  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066558
<Band_DFT>  DM, time=0.212142
    1    C  MulP   1.9999  1.9999 sum   3.9998
    2    C  MulP   1.9999  1.9999 sum   3.9998
    3    C  MulP   2.0001  2.0001 sum   4.0002
    4    C  MulP   2.0001  2.0001 sum   4.0002
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.007799718133  dUele     =   0.039607294771
<DFT>  NormRD =    0.412685662949  Criterion =   0.000000010000

******************* MD= 1  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.076216
<Band_DFT>  DM, time=0.218695
    1    C  MulP   1.9998  1.9998 sum   3.9997
    2    C  MulP   1.9998  1.9998 sum   3.9997
    3    C  MulP   2.0002  2.0002 sum   4.0003
    4    C  MulP   2.0002  2.0002 sum   4.0003
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.034350886202  dUele     =   0.026551168070
<DFT>  NormRD =    0.289662729222  Criterion =   0.000000010000

******************* MD= 1  SCF=10 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068577
<Band_DFT>  DM, time=0.218258
    1    C  MulP   1.9998  1.9998 sum   3.9996
    2    C  MulP   1.9998  1.9998 sum   3.9996
    3    C  MulP   2.0002  2.0002 sum   4.0004
    4    C  MulP   2.0002  2.0002 sum   4.0004
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.052242115263  dUele     =   0.017891229061
<DFT>  NormRD =    0.203816166692  Criterion =   0.000000010000

******************* MD= 1  SCF=11 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068331
<Band_DFT>  DM, time=0.216984
    1    C  MulP   1.9998  1.9998 sum   3.9996
    2    C  MulP   1.9998  1.9998 sum   3.9996
    3    C  MulP   2.0002  2.0002 sum   4.0004
    4    C  MulP   2.0002  2.0002 sum   4.0004
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.064361309285  dUele     =   0.012119194022
<DFT>  NormRD =    0.143751287930  Criterion =   0.000000010000

******************* MD= 1  SCF=12 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067524
<Band_DFT>  DM, time=0.217007
    1    C  MulP   1.9998  1.9998 sum   3.9996
    2    C  MulP   1.9998  1.9998 sum   3.9996
    3    C  MulP   2.0002  2.0002 sum   4.0004
    4    C  MulP   2.0002  2.0002 sum   4.0004
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.072615469992  dUele     =   0.008254160708
<DFT>  NormRD =    0.101619321139  Criterion =   0.000000010000

******************* MD= 1  SCF=13 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066954
<Band_DFT>  DM, time=0.213526
    1    C  MulP   1.9998  1.9998 sum   3.9996
    2    C  MulP   1.9998  1.9998 sum   3.9996
    3    C  MulP   2.0002  2.0002 sum   4.0004
    4    C  MulP   2.0002  2.0002 sum   4.0004
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.078269602739  dUele     =   0.005654132746
<DFT>  NormRD =    0.071995552314  Criterion =   0.000000010000

******************* MD= 1  SCF=14 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067229
<Band_DFT>  DM, time=0.249557
    1    C  MulP   1.9998  1.9998 sum   3.9996
    2    C  MulP   1.9998  1.9998 sum   3.9996
    3    C  MulP   2.0002  2.0002 sum   4.0004
    4    C  MulP   2.0002  2.0002 sum   4.0004
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.082166361373  dUele     =   0.003896758634
<DFT>  NormRD =    0.051118952602  Criterion =   0.000000010000

******************* MD= 1  SCF=15 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067014
<Band_DFT>  DM, time=0.213525
    1    C  MulP   1.9998  1.9998 sum   3.9996
    2    C  MulP   1.9998  1.9998 sum   3.9996
    3    C  MulP   2.0002  2.0002 sum   4.0004
    4    C  MulP   2.0002  2.0002 sum   4.0004
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.084869338537  dUele     =   0.002702977164
<DFT>  NormRD =    0.036493859988  Criterion =   0.000000010000

******************* MD= 1  SCF=16 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066598
<Band_DFT>  DM, time=0.214347
    1    C  MulP   1.9998  1.9998 sum   3.9996
    2    C  MulP   1.9998  1.9998 sum   3.9996
    3    C  MulP   2.0002  2.0002 sum   4.0004
    4    C  MulP   2.0002  2.0002 sum   4.0004
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091672335113  dUele     =   0.006802996576
<DFT>  NormRD =    0.001553870779  Criterion =   0.000000010000

******************* MD= 1  SCF=17 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067018
<Band_DFT>  DM, time=0.213668
    1    C  MulP   1.9998  1.9998 sum   3.9996
    2    C  MulP   1.9998  1.9998 sum   3.9996
    3    C  MulP   2.0002  2.0002 sum   4.0004
    4    C  MulP   2.0002  2.0002 sum   4.0004
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091343282912  dUele     =   0.000329052202
<DFT>  NormRD =    0.000333804517  Criterion =   0.000000010000

******************* MD= 1  SCF=18 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067568
<Band_DFT>  DM, time=0.216762
    1    C  MulP   1.9998  1.9998 sum   3.9996
    2    C  MulP   1.9998  1.9998 sum   3.9996
    3    C  MulP   2.0002  2.0002 sum   4.0004
    4    C  MulP   2.0002  2.0002 sum   4.0004
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091478050135  dUele     =   0.000134767223
<DFT>  NormRD =    0.000091683651  Criterion =   0.000000010000

******************* MD= 1  SCF=19 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067006
<Band_DFT>  DM, time=0.213871
    1    C  MulP   1.9998  1.9998 sum   3.9996
    2    C  MulP   1.9998  1.9998 sum   3.9996
    3    C  MulP   2.0002  2.0002 sum   4.0004
    4    C  MulP   2.0002  2.0002 sum   4.0004
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091532856196  dUele     =   0.000054806062
<DFT>  NormRD =    0.000002576384  Criterion =   0.000000010000

******************* MD= 1  SCF=20 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066949
<Band_DFT>  DM, time=0.214282
    1    C  MulP   1.9998  1.9998 sum   3.9996
    2    C  MulP   1.9998  1.9998 sum   3.9996
    3    C  MulP   2.0002  2.0002 sum   4.0004
    4    C  MulP   2.0002  2.0002 sum   4.0004
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091533821838  dUele     =   0.000000965642
<DFT>  NormRD =    0.000002070883  Criterion =   0.000000010000

******************* MD= 1  SCF=21 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066836
<Band_DFT>  DM, time=0.214397
    1    C  MulP   1.9998  1.9998 sum   3.9996
    2    C  MulP   1.9998  1.9998 sum   3.9996
    3    C  MulP   2.0002  2.0002 sum   4.0004
    4    C  MulP   2.0002  2.0002 sum   4.0004
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091534125137  dUele     =   0.000000303299
<DFT>  NormRD =    0.000000181147  Criterion =   0.000000010000

******************* MD= 1  SCF=22 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.069964
<Band_DFT>  DM, time=0.213432
    1    C  MulP   1.9998  1.9998 sum   3.9996
    2    C  MulP   1.9998  1.9998 sum   3.9996
    3    C  MulP   2.0002  2.0002 sum   4.0004
    4    C  MulP   2.0002  2.0002 sum   4.0004
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091534214082  dUele     =   0.000000088946
<DFT>  NormRD =    0.000000038509  Criterion =   0.000000010000

******************* MD= 1  SCF=23 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067166
<Band_DFT>  DM, time=0.217546
    1    C  MulP   1.9998  1.9998 sum   3.9996
    2    C  MulP   1.9998  1.9998 sum   3.9996
    3    C  MulP   2.0002  2.0002 sum   4.0004
    4    C  MulP   2.0002  2.0002 sum   4.0004
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091534232201  dUele     =   0.000000018119
<DFT>  NormRD =    0.000000009461  Criterion =   0.000000010000

******************* MD= 1  SCF=24 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066498
<Band_DFT>  DM, time=0.213948
    1    C  MulP   1.9998  1.9998 sum   3.9996
    2    C  MulP   1.9998  1.9998 sum   3.9996
    3    C  MulP   2.0002  2.0002 sum   4.0004
    4    C  MulP   2.0002  2.0002 sum   4.0004
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091534237647  dUele     =   0.000000005446
<DFT>  NormRD =    0.000000000769  Criterion =   0.000000010000
<MD= 1>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD= 1>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.61251514

                      Dx                Dy                Dz
 Total            -21.80605031      -37.76918373        0.19080602
 Core              23.70182165       41.05275682      257.56996643
 Electron         -45.50787196      -78.82194055     -257.37916042
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00001778       -0.00000244       -0.00000000 
      -0.00000244       -0.00001879        0.00000000 
      -0.00000000        0.00000000       -0.00002298 

*******************************************************
                Total Energy (Hartree) at MD = 1        
*******************************************************

  Uele  =      -7.091534237647

  Ukin  =      16.696354720552
  UH0   =    -481.387138872435
  UH1   =       0.055716739948
  Una   =     -11.726384788639
  Unl   =      -2.147460508006
  Uxc0  =      -3.878767981093
  Uxc1  =      -3.878767981093
  Ucore =     462.895236223390
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014111595022
  Uch   =       0.000000000000
  Utot  =     -23.385324042399

  UpV   =       0.000000000000
  Enpy  =     -23.385324042399
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD = 1            
*******************************************************

  DFT in total      =   34.57012

  Set_OLP_Kin       =    0.73448
  Set_Nonlocal      =    1.07059
  Set_ProExpn_VNA   =    3.81513
  Set_Hamiltonian   =    5.86300
  Poisson           =    0.01238
  diagonalization   =    7.20091
  Mixing_DM         =    0.08330
  Force             =    4.59518
  Total_Energy      =    0.80821
  Set_Aden_Grid     =    0.02420
  Set_Orbitals_Grid =    0.48363
  Set_Density_Grid  =    5.87798
  RestartFileDFT    =    0.00119
  Mulliken_Charge   =    0.00183
  FFT(2D)_Density   =    0.01709

The SCF was achieved at MD=   1

*******************************************************
             MD or geometry opt. at MD = 1              
*******************************************************

<Steepest_Descent>  SD_scaling= 1.259817212198
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.001109763397
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46795    0.00045   -0.00000   dE/da1(a.u.) =  -0.00098   -0.00068    0.00000
 a2(Ang.) =  -1.23355    2.13748   -0.00000   dE/da2(a.u.) =  -0.00014   -0.00111    0.00000
 a3(Ang.) =   0.00000   -0.00000    6.70336   dE/da3(a.u.) =  -0.00000    0.00000   -0.00043

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.663740837152,  0.000856025548, -0.000000000001
B  = -2.331070890669,  4.039245349715, -0.000000000009
C  =  0.000000000001, -0.000000000003, 12.667516247667
reciprocal lattice vectors (bohr^-1)
RA =  1.347098828324,  0.777418204067,  0.000000000000
RB = -0.000285486746,  1.555369697406,  0.000000000000
RC =  0.000000000000,  0.000000000001,  0.496007676985
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.655866066347 (Bohr^3)
GridVol     =      0.003382311027 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.655866066347 (Bohr^3)
GridVol     =      0.003382311027 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.663740837152,  0.000856025548, -0.000000000001
B  = -2.331070890669,  4.039245349715, -0.000000000009
C  =  0.000000000001, -0.000000000003, 12.667516247667
reciprocal lattice vectors (bohr^-1)
RA =  1.347098828324,  0.777418204067,  0.000000000000
RB = -0.000285486746,  1.555369697406,  0.000000000000
RC =  0.000000000000,  0.000000000001,  0.496007676985
Required cutoff energy (Ryd) for 3D-grids = 482.1636
    Used cutoff energy (Ryd) for 3D-grids = 474.1346, 474.1583, 498.1978
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.655866066347 (Bohr^3)
GridVol     =      0.003382311027 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166562172755,  0.000030572341, -0.000000000000
  gtv_b = -0.083252531810,  0.144258762490, -0.000000000000
  gtv_c =  0.000000000000, -0.000000000000,  0.140750180530
  |gtv_a| =  0.166562175561
  |gtv_b| =  0.166558021746
  |gtv_c| =  0.140750180530
Num. of grids overlapping with atom    1 = 267520
Num. of grids overlapping with atom    2 = 267520
Num. of grids overlapping with atom    3 = 267506
Num. of grids overlapping with atom    4 = 267506

*******************************************************
             SCF calculation at MD = 2                
*******************************************************

<MD= 2>  Calculation of the overlap matrix
<MD= 2>  Calculation of the nonlocal matrix
<MD= 2>  Calculation of the VNA projector matrix

******************* MD= 2  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.069973
<Band_DFT>  DM, time=0.216479
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.088379416761  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD= 2  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066923
<Band_DFT>  DM, time=0.219099
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.088832341257  dUele     =   0.000452924496
<DFT>  NormRD =    0.002312962060  Criterion =   0.000000010000

******************* MD= 2  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066538
<Band_DFT>  DM, time=0.215689
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089136305035  dUele     =   0.000303963777
<DFT>  NormRD =    0.001552568982  Criterion =   0.000000010000

******************* MD= 2  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067255
<Band_DFT>  DM, time=0.216237
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089790762105  dUele     =   0.000654457071
<DFT>  NormRD =    0.000069984170  Criterion =   0.000000010000

******************* MD= 2  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067216
<Band_DFT>  DM, time=0.215619
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089760824377  dUele     =   0.000029937728
<DFT>  NormRD =    0.000029974396  Criterion =   0.000000010000

******************* MD= 2  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067190
<Band_DFT>  DM, time=0.217018
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089767885430  dUele     =   0.000007061053
<DFT>  NormRD =    0.000017318533  Criterion =   0.000000010000

******************* MD= 2  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066912
<Band_DFT>  DM, time=0.214678
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089770638181  dUele     =   0.000002752751
<DFT>  NormRD =    0.000002007123  Criterion =   0.000000010000

******************* MD= 2  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067580
<Band_DFT>  DM, time=0.213866
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089771434474  dUele     =   0.000000796293
<DFT>  NormRD =    0.000000729350  Criterion =   0.000000010000

******************* MD= 2  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.078896
<Band_DFT>  DM, time=0.262217
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089771884786  dUele     =   0.000000450312
<DFT>  NormRD =    0.000000065399  Criterion =   0.000000010000

******************* MD= 2  SCF=10 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066424
<Band_DFT>  DM, time=0.214247
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089771929320  dUele     =   0.000000044534
<DFT>  NormRD =    0.000000001777  Criterion =   0.000000010000

******************* MD= 2  SCF=11 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067261
<Band_DFT>  DM, time=0.217181
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089771928314  dUele     =   0.000000001006
<DFT>  NormRD =    0.000000000264  Criterion =   0.000000010000
<MD= 2>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD= 2>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.63685566

                      Dx                Dy                Dz
 Total            -21.81906686      -37.78977429        0.19092445
 Core              23.71623444       41.07567448      257.58104838
 Electron         -45.53530130      -78.86544878     -257.39012392
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00000513        0.00000359        0.00000000 
       0.00000359        0.00000008       -0.00000000 
       0.00000000       -0.00000000       -0.00002295 

*******************************************************
                Total Energy (Hartree) at MD = 2        
*******************************************************

  Uele  =      -7.089771928314

  Ukin  =      16.690405085485
  UH0   =    -481.265504559369
  UH1   =       0.055862092816
  Una   =     -11.720366500870
  Unl   =      -2.146086660872
  Uxc0  =      -3.877972229683
  Uxc1  =      -3.877972229683
  Ucore =     462.770418446981
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014108915606
  Uch   =       0.000000000000
  Utot  =     -23.385325470800

  UpV   =       0.000000000000
  Enpy  =     -23.385325470800
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD = 2            
*******************************************************

  DFT in total      =   22.79936

  Set_OLP_Kin       =    0.73587
  Set_Nonlocal      =    1.05614
  Set_ProExpn_VNA   =    3.45283
  Set_Hamiltonian   =    2.67608
  Poisson           =    0.00650
  diagonalization   =    3.33363
  Mixing_DM         =    0.04009
  Force             =    3.78995
  Total_Energy      =    0.81703
  Set_Aden_Grid     =    0.02458
  Set_Orbitals_Grid =    0.48449
  Set_Density_Grid  =    2.81980
  RestartFileDFT    =    0.00289
  Mulliken_Charge   =    0.00101
  FFT(2D)_Density   =    0.00799

The SCF was achieved at MD=   2

*******************************************************
             MD or geometry opt. at MD = 2              
*******************************************************

<Steepest_Descent>  SD_scaling= 1.259817212198
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000432439844
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46805    0.00033   -0.00000   dE/da1(a.u.) =  -0.00016    0.00019    0.00000
 a2(Ang.) =  -1.23369    2.13747   -0.00000   dE/da2(a.u.) =   0.00021    0.00000   -0.00000
 a3(Ang.) =  -0.00000   -0.00000    6.70365   dE/da3(a.u.) =   0.00000   -0.00000   -0.00043

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.663938376598,  0.000621770204, -0.000000000007
B  = -2.331337880551,  4.039239241932, -0.000000000004
C  = -0.000000000002, -0.000000000001, 12.668061042826
reciprocal lattice vectors (bohr^-1)
RA =  1.347080809129,  0.777498021381,  0.000000000000
RB = -0.000207359520,  1.555417123317,  0.000000000000
RC =  0.000000000001,  0.000000000001,  0.495986345972
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.668961618789 (Bohr^3)
GridVol     =      0.003382496622 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.668961618789 (Bohr^3)
GridVol     =      0.003382496622 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.663938376598,  0.000621770204, -0.000000000007
B  = -2.331337880551,  4.039239241932, -0.000000000004
C  = -0.000000000002, -0.000000000001, 12.668061042826
reciprocal lattice vectors (bohr^-1)
RA =  1.347080809129,  0.777498021381,  0.000000000000
RB = -0.000207359520,  1.555417123317,  0.000000000000
RC =  0.000000000001,  0.000000000001,  0.495986345972
Required cutoff energy (Ryd) for 3D-grids = 482.1639
    Used cutoff energy (Ryd) for 3D-grids = 474.1495, 474.1872, 498.1550
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.668961618789 (Bohr^3)
GridVol     =      0.003382496622 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166569227736,  0.000022206079, -0.000000000000
  gtv_b = -0.083262067163,  0.144258544355, -0.000000000000
  gtv_c = -0.000000000000, -0.000000000000,  0.140756233809
  |gtv_a| =  0.166569229216
  |gtv_b| =  0.166562599186
  |gtv_c| =  0.140756233809
Num. of grids overlapping with atom    1 = 267516
Num. of grids overlapping with atom    2 = 267516
Num. of grids overlapping with atom    3 = 267482
Num. of grids overlapping with atom    4 = 267482

*******************************************************
             SCF calculation at MD = 3                
*******************************************************

<MD= 3>  Calculation of the overlap matrix
<MD= 3>  Calculation of the nonlocal matrix
<MD= 3>  Calculation of the VNA projector matrix

******************* MD= 3  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068297
<Band_DFT>  DM, time=0.214454
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.089782060830  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD= 3  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067657
<Band_DFT>  DM, time=0.215237
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.089780802235  dUele     =   0.000001258594
<DFT>  NormRD =    0.000304767400  Criterion =   0.000000010000

******************* MD= 3  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066968
<Band_DFT>  DM, time=0.215264
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089779607795  dUele     =   0.000001194440
<DFT>  NormRD =    0.000204119118  Criterion =   0.000000010000

******************* MD= 3  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067539
<Band_DFT>  DM, time=0.214685
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089773627779  dUele     =   0.000005980016
<DFT>  NormRD =    0.000006822153  Criterion =   0.000000010000

******************* MD= 3  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.079181
<Band_DFT>  DM, time=0.265287
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089774042587  dUele     =   0.000000414808
<DFT>  NormRD =    0.000010022036  Criterion =   0.000000010000

******************* MD= 3  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066956
<Band_DFT>  DM, time=0.214865
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089773877699  dUele     =   0.000000164888
<DFT>  NormRD =    0.000000502087  Criterion =   0.000000010000

******************* MD= 3  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066706
<Band_DFT>  DM, time=0.214409
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089773737324  dUele     =   0.000000140374
<DFT>  NormRD =    0.000000083457  Criterion =   0.000000010000

******************* MD= 3  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067475
<Band_DFT>  DM, time=0.214018
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089773733211  dUele     =   0.000000004114
<DFT>  NormRD =    0.000000008290  Criterion =   0.000000010000
<MD= 3>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD= 3>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.63463658

                      Dx                Dy                Dz
 Total            -21.81847270      -37.78755505        0.19089681
 Core              23.71552834       41.07323071      257.59212623
 Electron         -45.53400105      -78.86078577     -257.40122942
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00000382        0.00000209       -0.00000000 
       0.00000209       -0.00000070        0.00000000 
      -0.00000000        0.00000000       -0.00002290 

*******************************************************
                Total Energy (Hartree) at MD = 3        
*******************************************************

  Uele  =      -7.089773733211

  Ukin  =      16.690301718673
  UH0   =    -481.257979681457
  UH1   =       0.055864580576
  Una   =     -11.720266341371
  Unl   =      -2.146063002377
  Uxc0  =      -3.877957727054
  Uxc1  =      -3.877957727054
  Ucore =     462.762840461631
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014108062831
  Uch   =       0.000000000000
  Utot  =     -23.385325781265

  UpV   =       0.000000000000
  Enpy  =     -23.385325781265
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD = 3            
*******************************************************

  DFT in total      =   20.63193

  Set_OLP_Kin       =    0.73400
  Set_Nonlocal      =    1.08833
  Set_ProExpn_VNA   =    3.46276
  Set_Hamiltonian   =    1.95752
  Poisson           =    0.00465
  diagonalization   =    2.43416
  Mixing_DM         =    0.03034
  Force             =    3.79765
  Total_Energy      =    0.85560
  Set_Aden_Grid     =    0.02469
  Set_Orbitals_Grid =    0.48520
  Set_Density_Grid  =    2.12495
  RestartFileDFT    =    0.00816
  Mulliken_Charge   =    0.00086
  FFT(2D)_Density   =    0.00648

The SCF was achieved at MD=   3

*******************************************************
             MD or geometry opt. at MD = 3              
*******************************************************

<Steepest_Descent>  SD_scaling= 1.259817212198
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000431357995
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46814    0.00027   -0.00000   dE/da1(a.u.) =  -0.00013    0.00009   -0.00000
 a2(Ang.) =  -1.23377    2.13750   -0.00000   dE/da2(a.u.) =   0.00012   -0.00004    0.00000
 a3(Ang.) =  -0.00000   -0.00000    6.70394   dE/da3(a.u.) =  -0.00000    0.00000   -0.00043

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664106464133,  0.000512982687, -0.000000000006
B  = -2.331493783449,  4.039291678053, -0.000000000008
C  = -0.000000000001, -0.000000000003, 12.668604475052
reciprocal lattice vectors (bohr^-1)
RA =  1.347050394321,  0.777522365472,  0.000000000000
RB = -0.000171072947,  1.555417868386,  0.000000000000
RC =  0.000000000001,  0.000000000001,  0.495965070151
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.687687619545 (Bohr^3)
GridVol     =      0.003382762013 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.687687619545 (Bohr^3)
GridVol     =      0.003382762013 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664106464133,  0.000512982687, -0.000000000006
B  = -2.331493783449,  4.039291678053, -0.000000000008
C  = -0.000000000001, -0.000000000003, 12.668604475052
reciprocal lattice vectors (bohr^-1)
RA =  1.347050394321,  0.777522365472,  0.000000000000
RB = -0.000171072947,  1.555417868386,  0.000000000000
RC =  0.000000000001,  0.000000000001,  0.495965070151
Required cutoff energy (Ryd) for 3D-grids = 482.1469
    Used cutoff energy (Ryd) for 3D-grids = 474.1408, 474.1877, 498.1122
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.687687619545 (Bohr^3)
GridVol     =      0.003382762013 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166575230862,  0.000018320810, -0.000000000000
  gtv_b = -0.083267635123,  0.144260417073, -0.000000000000
  gtv_c = -0.000000000000, -0.000000000000,  0.140762271945
  |gtv_a| =  0.166575231869
  |gtv_b| =  0.166567004515
  |gtv_c| =  0.140762271945
Num. of grids overlapping with atom    1 = 267464
Num. of grids overlapping with atom    2 = 267464
Num. of grids overlapping with atom    3 = 267476
Num. of grids overlapping with atom    4 = 267476

*******************************************************
             SCF calculation at MD = 4                
*******************************************************

<MD= 4>  Calculation of the overlap matrix
<MD= 4>  Calculation of the nonlocal matrix
<MD= 4>  Calculation of the VNA projector matrix

******************* MD= 4  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067730
<Band_DFT>  DM, time=0.215381
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.089685303000  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD= 4  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067484
<Band_DFT>  DM, time=0.214545
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.089696008586  dUele     =   0.000010705586
<DFT>  NormRD =    0.000088988601  Criterion =   0.000000010000

******************* MD= 4  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068453
<Band_DFT>  DM, time=0.217211
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089703067795  dUele     =   0.000007059209
<DFT>  NormRD =    0.000062166298  Criterion =   0.000000010000

******************* MD= 4  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.076861
<Band_DFT>  DM, time=0.242988
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089716526101  dUele     =   0.000013458306
<DFT>  NormRD =    0.000002394188  Criterion =   0.000000010000

******************* MD= 4  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067741
<Band_DFT>  DM, time=0.214889
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089716490506  dUele     =   0.000000035595
<DFT>  NormRD =    0.000003363994  Criterion =   0.000000010000

******************* MD= 4  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067493
<Band_DFT>  DM, time=0.219335
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089716546630  dUele     =   0.000000056124
<DFT>  NormRD =    0.000000061589  Criterion =   0.000000010000

******************* MD= 4  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067227
<Band_DFT>  DM, time=0.213873
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089716555524  dUele     =   0.000000008894
<DFT>  NormRD =    0.000000008729  Criterion =   0.000000010000
<MD= 4>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD= 4>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.63424602

                      Dx                Dy                Dz
 Total            -21.81861535      -37.78702180        0.19087441
 Core              23.71565222       41.07265779      257.60317637
 Electron         -45.53426758      -78.85967959     -257.41230196
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00000255        0.00000143        0.00000000 
       0.00000143       -0.00000042       -0.00000000 
       0.00000000       -0.00000000       -0.00002284 

*******************************************************
                Total Energy (Hartree) at MD = 4        
*******************************************************

  Uele  =      -7.089716555524

  Ukin  =      16.690002047104
  UH0   =    -481.246635017374
  UH1   =       0.055871900233
  Una   =     -11.719967407054
  Unl   =      -2.145994216557
  Uxc0  =      -3.877916959685
  Uxc1  =      -3.877916959685
  Ucore =     462.751337729789
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014107148822
  Uch   =       0.000000000000
  Utot  =     -23.385326032053

  UpV   =       0.000000000000
  Enpy  =     -23.385326032053
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD = 4            
*******************************************************

  DFT in total      =   19.66350

  Set_OLP_Kin       =    0.72985
  Set_Nonlocal      =    1.05844
  Set_ProExpn_VNA   =    3.44145
  Set_Hamiltonian   =    1.74258
  Poisson           =    0.00416
  diagonalization   =    2.12339
  Mixing_DM         =    0.02714
  Force             =    3.77905
  Total_Energy      =    0.80839
  Set_Aden_Grid     =    0.02447
  Set_Orbitals_Grid =    0.48361
  Set_Density_Grid  =    1.88455
  RestartFileDFT    =    0.00683
  Mulliken_Charge   =    0.00076
  FFT(2D)_Density   =    0.00590

The SCF was achieved at MD=   4

*******************************************************
             MD or geometry opt. at MD = 4              
*******************************************************

<Steepest_Descent>  SD_scaling= 1.259817212198
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000430328635
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46820    0.00023   -0.00000   dE/da1(a.u.) =  -0.00009    0.00006    0.00000
 a2(Ang.) =  -1.23383    2.13752   -0.00000   dE/da2(a.u.) =   0.00008   -0.00002   -0.00000
 a3(Ang.) =  -0.00000   -0.00000    6.70422   dE/da3(a.u.) =   0.00000   -0.00000   -0.00043

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664217405864,  0.000436134602, -0.000000000019
B  = -2.331600383262,  4.039322603796, -0.000000000006
C  = -0.000000000006, -0.000000000002, 12.669146610472
reciprocal lattice vectors (bohr^-1)
RA =  1.347031162571,  0.777540860927,  0.000000000001
RB = -0.000145441936,  1.555420750202,  0.000000000000
RC =  0.000000000002,  0.000000000002,  0.495943846919
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.703137404244 (Bohr^3)
GridVol     =      0.003382980972 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.703137404244 (Bohr^3)
GridVol     =      0.003382980972 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664217405864,  0.000436134602, -0.000000000019
B  = -2.331600383262,  4.039322603796, -0.000000000006
C  = -0.000000000006, -0.000000000002, 12.669146610472
reciprocal lattice vectors (bohr^-1)
RA =  1.347031162571,  0.777540860927,  0.000000000001
RB = -0.000145441936,  1.555420750202,  0.000000000000
RC =  0.000000000002,  0.000000000002,  0.495943846919
Required cutoff energy (Ryd) for 3D-grids = 482.1318
    Used cutoff energy (Ryd) for 3D-grids = 474.1363, 474.1894, 498.0696
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.703137404244 (Bohr^3)
GridVol     =      0.003382980972 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166579193067,  0.000015576236, -0.000000000001
  gtv_b = -0.083271442259,  0.144261521564, -0.000000000000
  gtv_c = -0.000000000000, -0.000000000000,  0.140768295672
  |gtv_a| =  0.166579193795
  |gtv_b| =  0.166569864321
  |gtv_c| =  0.140768295672
Num. of grids overlapping with atom    1 = 267428
Num. of grids overlapping with atom    2 = 267428
Num. of grids overlapping with atom    3 = 267474
Num. of grids overlapping with atom    4 = 267474

*******************************************************
             SCF calculation at MD = 5                
*******************************************************

<MD= 5>  Calculation of the overlap matrix
<MD= 5>  Calculation of the nonlocal matrix
<MD= 5>  Calculation of the VNA projector matrix

******************* MD= 5  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067782
<Band_DFT>  DM, time=0.214345
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.089670754690  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD= 5  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066935
<Band_DFT>  DM, time=0.213348
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.089678217982  dUele     =   0.000007463292
<DFT>  NormRD =    0.000210239957  Criterion =   0.000000010000

******************* MD= 5  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067085
<Band_DFT>  DM, time=0.214873
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089683185036  dUele     =   0.000004967054
<DFT>  NormRD =    0.000149422652  Criterion =   0.000000010000

******************* MD= 5  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.077918
<Band_DFT>  DM, time=0.246824
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089693800584  dUele     =   0.000010615548
<DFT>  NormRD =    0.000002971066  Criterion =   0.000000010000

******************* MD= 5  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067002
<Band_DFT>  DM, time=0.214988
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089693557120  dUele     =   0.000000243464
<DFT>  NormRD =    0.000004539766  Criterion =   0.000000010000

******************* MD= 5  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067565
<Band_DFT>  DM, time=0.214350
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089693621145  dUele     =   0.000000064025
<DFT>  NormRD =    0.000000115842  Criterion =   0.000000010000

******************* MD= 5  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067634
<Band_DFT>  DM, time=0.220524
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089693655935  dUele     =   0.000000034790
<DFT>  NormRD =    0.000000017760  Criterion =   0.000000010000

******************* MD= 5  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067335
<Band_DFT>  DM, time=0.219531
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089693652768  dUele     =   0.000000003167
<DFT>  NormRD =    0.000000000706  Criterion =   0.000000010000
<MD= 5>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD= 5>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.63390186

                      Dx                Dy                Dz
 Total            -21.81867875      -37.78658791        0.19084930
 Core              23.71569637       41.07219090      257.61420015
 Electron         -45.53437511      -78.85877880     -257.42335084
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00000174        0.00000097       -0.00000000 
       0.00000097       -0.00000027       -0.00000000 
      -0.00000000       -0.00000000       -0.00002278 

*******************************************************
                Total Energy (Hartree) at MD = 5        
*******************************************************

  Uele  =      -7.089693652768

  Ukin  =      16.689814810103
  UH0   =    -481.237507630473
  UH1   =       0.055876471585
  Una   =     -11.719782756065
  Unl   =      -2.145951177735
  Uxc0  =      -3.877891257068
  Uxc1  =      -3.877891257068
  Ucore =     462.742112735965
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014106272436
  Uch   =       0.000000000000
  Utot  =     -23.385326333191

  UpV   =       0.000000000000
  Enpy  =     -23.385326333191
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD = 5            
*******************************************************

  DFT in total      =   20.54832

  Set_OLP_Kin       =    0.73410
  Set_Nonlocal      =    1.09008
  Set_ProExpn_VNA   =    3.42236
  Set_Hamiltonian   =    2.02728
  Poisson           =    0.00476
  diagonalization   =    2.42501
  Mixing_DM         =    0.03053
  Force             =    3.75951
  Total_Energy      =    0.81115
  Set_Aden_Grid     =    0.02484
  Set_Orbitals_Grid =    0.48349
  Set_Density_Grid  =    2.12479
  RestartFileDFT    =    0.01021
  Mulliken_Charge   =    0.00086
  FFT(2D)_Density   =    0.00663

The SCF was achieved at MD=   5

*******************************************************
             MD or geometry opt. at MD = 5              
*******************************************************

<Steepest_Descent>  SD_scaling= 3.149543030495
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000429253152
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46830    0.00016    0.00000   dE/da1(a.u.) =  -0.00006    0.00004   -0.00000
 a2(Ang.) =  -1.23393    2.13754    0.00000   dE/da2(a.u.) =   0.00006   -0.00002   -0.00000
 a3(Ang.) =   0.00000    0.00000    6.70494   dE/da3(a.u.) =  -0.00000   -0.00000   -0.00043

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664407150379,  0.000304648030,  0.000000000006
B  = -2.331781259390,  4.039372892140,  0.000000000010
C  =  0.000000000000,  0.000000000003, 12.670498561745
reciprocal lattice vectors (bohr^-1)
RA =  1.346998282672,  0.777572518268, -0.000000000000
RB = -0.000101590119,  1.555426693453, -0.000000000000
RC = -0.000000000001, -0.000000000002,  0.495890929355
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.737409396382 (Bohr^3)
GridVol     =      0.003383466686 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.737409396382 (Bohr^3)
GridVol     =      0.003383466686 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664407150379,  0.000304648030,  0.000000000006
B  = -2.331781259390,  4.039372892140,  0.000000000010
C  =  0.000000000000,  0.000000000003, 12.670498561745
reciprocal lattice vectors (bohr^-1)
RA =  1.346998282672,  0.777572518268, -0.000000000000
RB = -0.000101590119,  1.555426693453, -0.000000000000
RC = -0.000000000001, -0.000000000002,  0.495890929355
Required cutoff energy (Ryd) for 3D-grids = 482.0950
    Used cutoff energy (Ryd) for 3D-grids = 474.1286, 474.1930, 497.9633
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.737409396382 (Bohr^3)
GridVol     =      0.003383466686 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166585969656,  0.000010880287,  0.000000000000
  gtv_b = -0.083277902121,  0.144263317576,  0.000000000000
  gtv_c =  0.000000000000,  0.000000000000,  0.140783317353
  |gtv_a| =  0.166585970012
  |gtv_b| =  0.166574649271
  |gtv_c| =  0.140783317353
Num. of grids overlapping with atom    1 = 267318
Num. of grids overlapping with atom    2 = 267318
Num. of grids overlapping with atom    3 = 267468
Num. of grids overlapping with atom    4 = 267468

*******************************************************
             SCF calculation at MD = 6                
*******************************************************

<MD= 6>  Calculation of the overlap matrix
<MD= 6>  Calculation of the nonlocal matrix
<MD= 6>  Calculation of the VNA projector matrix

******************* MD= 6  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067456
<Band_DFT>  DM, time=0.215613
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.089628770097  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD= 6  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.069459
<Band_DFT>  DM, time=0.215724
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.089646115347  dUele     =   0.000017345250
<DFT>  NormRD =    0.000121887947  Criterion =   0.000000010000

******************* MD= 6  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.077769
<Band_DFT>  DM, time=0.232582
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089657676366  dUele     =   0.000011561019
<DFT>  NormRD =    0.000083876912  Criterion =   0.000000010000

******************* MD= 6  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.069132
<Band_DFT>  DM, time=0.213987
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089681969014  dUele     =   0.000024292648
<DFT>  NormRD =    0.000001628213  Criterion =   0.000000010000

******************* MD= 6  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066754
<Band_DFT>  DM, time=0.215156
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089681129065  dUele     =   0.000000839949
<DFT>  NormRD =    0.000002316044  Criterion =   0.000000010000

******************* MD= 6  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067437
<Band_DFT>  DM, time=0.218411
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089681229202  dUele     =   0.000000100136
<DFT>  NormRD =    0.000000316665  Criterion =   0.000000010000

******************* MD= 6  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.069444
<Band_DFT>  DM, time=0.215704
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089681344746  dUele     =   0.000000115545
<DFT>  NormRD =    0.000000002491  Criterion =   0.000000010000

******************* MD= 6  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067044
<Band_DFT>  DM, time=0.218751
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089681344570  dUele     =   0.000000000176
<DFT>  NormRD =    0.000000000640  Criterion =   0.000000010000
<MD= 6>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD= 6>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.63329990

                      Dx                Dy                Dz
 Total            -21.81880528      -37.78582007        0.19078311
 Core              23.71578653       41.07136535      257.64169070
 Electron         -45.53459181      -78.85718542     -257.45090759
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00000038        0.00000021        0.00000000 
       0.00000021       -0.00000003       -0.00000000 
       0.00000000       -0.00000000       -0.00002263 

*******************************************************
                Total Energy (Hartree) at MD = 6        
*******************************************************

  Uele  =      -7.089681344570

  Ukin  =      16.689496222264
  UH0   =    -481.217631615353
  UH1   =       0.055884282570
  Una   =     -11.719471642655
  Unl   =      -2.145878756482
  Uxc0  =      -3.877846864878
  Uxc1  =      -3.877846864878
  Ucore =     462.722072449075
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014104135706
  Uch   =       0.000000000000
  Utot  =     -23.385326926041

  UpV   =       0.000000000000
  Enpy  =     -23.385326926041
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD = 6            
*******************************************************

  DFT in total      =   20.54187

  Set_OLP_Kin       =    0.73387
  Set_Nonlocal      =    1.07334
  Set_ProExpn_VNA   =    3.44378
  Set_Hamiltonian   =    1.97401
  Poisson           =    0.00458
  diagonalization   =    2.41681
  Mixing_DM         =    0.02982
  Force             =    3.79071
  Total_Energy      =    0.81780
  Set_Aden_Grid     =    0.02448
  Set_Orbitals_Grid =    0.48506
  Set_Density_Grid  =    2.13772
  RestartFileDFT    =    0.00687
  Mulliken_Charge   =    0.00091
  FFT(2D)_Density   =    0.00638

The SCF was achieved at MD=   6

*******************************************************
             MD or geometry opt. at MD = 6              
*******************************************************

<Steepest_Descent>  SD_scaling= 3.149543030495
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000426378454
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46832    0.00014    0.00000   dE/da1(a.u.) =  -0.00001    0.00001    0.00000
 a2(Ang.) =  -1.23395    2.13755    0.00000   dE/da2(a.u.) =   0.00001   -0.00000   -0.00000
 a3(Ang.) =  -0.00000    0.00000    6.70565   dE/da3(a.u.) =   0.00000   -0.00000   -0.00043

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664448535803,  0.000273524813,  0.000000000001
B  = -2.331820354317,  4.039378353640,  0.000000000013
C  = -0.000000000002,  0.000000000004, 12.671841459033
reciprocal lattice vectors (bohr^-1)
RA =  1.346991519226,  0.777580599449, -0.000000000000
RB = -0.000091210966,  1.555430581027, -0.000000000001
RC = -0.000000000000, -0.000000000002,  0.495838377358
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.764233941915 (Bohr^3)
GridVol     =      0.003383846853 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.764233941915 (Bohr^3)
GridVol     =      0.003383846853 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664448535803,  0.000273524813,  0.000000000001
B  = -2.331820354317,  4.039378353640,  0.000000000013
C  = -0.000000000002,  0.000000000004, 12.671841459033
reciprocal lattice vectors (bohr^-1)
RA =  1.346991519226,  0.777580599449, -0.000000000000
RB = -0.000091210966,  1.555430581027, -0.000000000001
RC = -0.000000000000, -0.000000000002,  0.495838377358
Required cutoff energy (Ryd) for 3D-grids = 482.0602
    Used cutoff energy (Ryd) for 3D-grids = 474.1275, 474.1954, 497.8578
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.764233941915 (Bohr^3)
GridVol     =      0.003383846853 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166587447707,  0.000009768743,  0.000000000000
  gtv_b = -0.083279298368,  0.144263512630,  0.000000000000
  gtv_c = -0.000000000000,  0.000000000000,  0.140798238434
  |gtv_a| =  0.166587447994
  |gtv_b| =  0.166575516247
  |gtv_c| =  0.140798238434
Num. of grids overlapping with atom    1 = 267224
Num. of grids overlapping with atom    2 = 267224
Num. of grids overlapping with atom    3 = 267468
Num. of grids overlapping with atom    4 = 267468

*******************************************************
             SCF calculation at MD = 7                
*******************************************************

<MD= 7>  Calculation of the overlap matrix
<MD= 7>  Calculation of the nonlocal matrix
<MD= 7>  Calculation of the VNA projector matrix

******************* MD= 7  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067192
<Band_DFT>  DM, time=0.214461
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.089701925506  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD= 7  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.078764
<Band_DFT>  DM, time=0.228983
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.089716139580  dUele     =   0.000014214074
<DFT>  NormRD =    0.000118956442  Criterion =   0.000000010000

******************* MD= 7  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066193
<Band_DFT>  DM, time=0.215528
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089725631853  dUele     =   0.000009492274
<DFT>  NormRD =    0.000082701323  Criterion =   0.000000010000

******************* MD= 7  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.074374
<Band_DFT>  DM, time=0.219118
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089745652515  dUele     =   0.000020020662
<DFT>  NormRD =    0.000001895503  Criterion =   0.000000010000

******************* MD= 7  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068125
<Band_DFT>  DM, time=0.245346
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089745167568  dUele     =   0.000000484947
<DFT>  NormRD =    0.000003089640  Criterion =   0.000000010000

******************* MD= 7  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067554
<Band_DFT>  DM, time=0.221236
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089745221422  dUele     =   0.000000053854
<DFT>  NormRD =    0.000000153013  Criterion =   0.000000010000

******************* MD= 7  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.069611
<Band_DFT>  DM, time=0.214671
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089745294921  dUele     =   0.000000073498
<DFT>  NormRD =    0.000000005448  Criterion =   0.000000010000

******************* MD= 7  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067029
<Band_DFT>  DM, time=0.213339
    1    C  MulP   1.9998  1.9998 sum   3.9995
    2    C  MulP   1.9998  1.9998 sum   3.9995
    3    C  MulP   2.0002  2.0002 sum   4.0005
    4    C  MulP   2.0002  2.0002 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089745293380  dUele     =   0.000000001541
<DFT>  NormRD =    0.000000001189  Criterion =   0.000000010000
<MD= 7>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD= 7>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.63311311

                      Dx                Dy                Dz
 Total            -21.81884710      -37.78558059        0.19071123
 Core              23.71580982       41.07110445      257.66899715
 Electron         -45.53465692      -78.85668504     -257.47828592
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00000014        0.00000007        0.00000000 
       0.00000007       -0.00000001        0.00000000 
       0.00000000        0.00000000       -0.00002242 

*******************************************************
                Total Energy (Hartree) at MD = 7        
*******************************************************

  Uele  =      -7.089745293380

  Ukin  =      16.689430403337
  UH0   =    -481.202779878167
  UH1   =       0.055885935516
  Una   =     -11.719416193782
  Unl   =      -2.145864985149
  Uxc0  =      -3.877836191839
  Uxc1  =      -3.877836191839
  Ucore =     462.707191665140
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014102093537
  Uch   =       0.000000000000
  Utot  =     -23.385327530323

  UpV   =       0.000000000000
  Enpy  =     -23.385327530323
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD = 7            
*******************************************************

  DFT in total      =   20.52352

  Set_OLP_Kin       =    0.73882
  Set_Nonlocal      =    1.06174
  Set_ProExpn_VNA   =    3.46015
  Set_Hamiltonian   =    1.98291
  Poisson           =    0.00502
  diagonalization   =    2.44934
  Mixing_DM         =    0.03035
  Force             =    3.75340
  Total_Energy      =    0.84046
  Set_Aden_Grid     =    0.02480
  Set_Orbitals_Grid =    0.48327
  Set_Density_Grid  =    2.11352
  RestartFileDFT    =    0.01521
  Mulliken_Charge   =    0.00084
  FFT(2D)_Density   =    0.00671

The SCF was achieved at MD=   7

*******************************************************
             MD or geometry opt. at MD = 7              
*******************************************************

<Steepest_Descent>  SD_scaling= 3.149543030495
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000422534061
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46833    0.00014   -0.00000   dE/da1(a.u.) =  -0.00001    0.00000    0.00000
 a2(Ang.) =  -1.23395    2.13755    0.00000   dE/da2(a.u.) =   0.00000   -0.00000    0.00000
 a3(Ang.) =  -0.00000    0.00000    6.70635   dE/da3(a.u.) =   0.00000    0.00000   -0.00042

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664464557527,  0.000263232023, -0.000000000024
B  = -2.331833404330,  4.039380368961,  0.000000000000
C  = -0.000000000009,  0.000000000000, 12.673172248239
reciprocal lattice vectors (bohr^-1)
RA =  1.346988608226,  0.777582882773,  0.000000000001
RB = -0.000087778447,  1.555431786207, -0.000000000000
RC =  0.000000000003,  0.000000000001,  0.495786310176
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.789944007095 (Bohr^3)
GridVol     =      0.003384211225 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.789944007095 (Bohr^3)
GridVol     =      0.003384211225 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664464557527,  0.000263232023, -0.000000000024
B  = -2.331833404330,  4.039380368961,  0.000000000000
C  = -0.000000000009,  0.000000000000, 12.673172248239
reciprocal lattice vectors (bohr^-1)
RA =  1.346988608226,  0.777582882773,  0.000000000001
RB = -0.000087778447,  1.555431786207, -0.000000000000
RC =  0.000000000003,  0.000000000001,  0.495786310176
Required cutoff energy (Ryd) for 3D-grids = 482.0253
    Used cutoff energy (Ryd) for 3D-grids = 474.1266, 474.1961, 497.7532
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.789944007095 (Bohr^3)
GridVol     =      0.003384211225 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166588019912,  0.000009401144, -0.000000000001
  gtv_b = -0.083279764440,  0.144263584606,  0.000000000000
  gtv_c = -0.000000000000,  0.000000000000,  0.140813024980
  |gtv_a| =  0.166588020177
  |gtv_b| =  0.166575811595
  |gtv_c| =  0.140813024980
Num. of grids overlapping with atom    1 = 267200
Num. of grids overlapping with atom    2 = 267200
Num. of grids overlapping with atom    3 = 267460
Num. of grids overlapping with atom    4 = 267460

*******************************************************
             SCF calculation at MD = 8                
*******************************************************

<MD= 8>  Calculation of the overlap matrix
<MD= 8>  Calculation of the nonlocal matrix
<MD= 8>  Calculation of the VNA projector matrix

******************* MD= 8  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.085008
<Band_DFT>  DM, time=0.227606
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.089804154966  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD= 8  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067513
<Band_DFT>  DM, time=0.222256
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.089808608820  dUele     =   0.000004453854
<DFT>  NormRD =    0.000026377349  Criterion =   0.000000010000

******************* MD= 8  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067046
<Band_DFT>  DM, time=0.214147
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089811585376  dUele     =   0.000002976556
<DFT>  NormRD =    0.000017808619  Criterion =   0.000000010000

******************* MD= 8  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067676
<Band_DFT>  DM, time=0.223707
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089817966458  dUele     =   0.000006381082
<DFT>  NormRD =    0.000000494713  Criterion =   0.000000010000

******************* MD= 8  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067967
<Band_DFT>  DM, time=0.215233
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089817627124  dUele     =   0.000000339335
<DFT>  NormRD =    0.000000388639  Criterion =   0.000000010000

******************* MD= 8  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067482
<Band_DFT>  DM, time=0.220673
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089817672138  dUele     =   0.000000045014
<DFT>  NormRD =    0.000000183087  Criterion =   0.000000010000

******************* MD= 8  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067463
<Band_DFT>  DM, time=0.217504
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089817697705  dUele     =   0.000000025567
<DFT>  NormRD =    0.000000007909  Criterion =   0.000000010000

******************* MD= 8  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068980
<Band_DFT>  DM, time=0.217276
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089817699883  dUele     =   0.000000002178
<DFT>  NormRD =    0.000000000304  Criterion =   0.000000010000
<MD= 8>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD= 8>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.63307373

                      Dx                Dy                Dz
 Total            -21.81888770      -37.78551203        0.19063935
 Core              23.71584004       41.07102029      257.69605739
 Electron         -45.53472774      -78.85653232     -257.50541805
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00000006        0.00000004        0.00000000 
       0.00000004       -0.00000001       -0.00000000 
       0.00000000       -0.00000000       -0.00002228 

*******************************************************
                Total Energy (Hartree) at MD = 8        
*******************************************************

  Uele  =      -7.089817699883

  Ukin  =      16.689394481942
  UH0   =    -481.188654333147
  UH1   =       0.055886834941
  Una   =     -11.719391771943
  Unl   =      -2.145857472551
  Uxc0  =      -3.877829659066
  Uxc1  =      -3.877829659066
  Ucore =     462.693053538490
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014100079292
  Uch   =       0.000000000000
  Utot  =     -23.385328119691

  UpV   =       0.000000000000
  Enpy  =     -23.385328119691
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD = 8            
*******************************************************

  DFT in total      =   20.24763

  Set_OLP_Kin       =    0.73019
  Set_Nonlocal      =    1.07125
  Set_ProExpn_VNA   =    3.42710
  Set_Hamiltonian   =    1.90044
  Poisson           =    0.00475
  diagonalization   =    2.43672
  Mixing_DM         =    0.03076
  Force             =    3.72207
  Total_Energy      =    0.79773
  Set_Aden_Grid     =    0.02469
  Set_Orbitals_Grid =    0.48696
  Set_Density_Grid  =    2.04987
  RestartFileDFT    =    0.00277
  Mulliken_Charge   =    0.00082
  FFT(2D)_Density   =    0.00640

The SCF was achieved at MD=   8

*******************************************************
             MD or geometry opt. at MD = 8              
*******************************************************

<Steepest_Descent>  SD_scaling= 3.149543030495
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000419765490
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46833    0.00014   -0.00000   dE/da1(a.u.) =  -0.00000    0.00000    0.00000
 a2(Ang.) =  -1.23396    2.13755    0.00000   dE/da2(a.u.) =   0.00000   -0.00000   -0.00000
 a3(Ang.) =  -0.00000    0.00000    6.70705   dE/da3(a.u.) =   0.00000   -0.00000   -0.00042

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664470563421,  0.000257975454, -0.000000000035
B  = -2.331840126596,  4.039381498171,  0.000000000011
C  = -0.000000000015,  0.000000000003, 12.674494317711
reciprocal lattice vectors (bohr^-1)
RA =  1.346987750069,  0.777584411640,  0.000000000001
RB = -0.000086025491,  1.555432363181, -0.000000000000
RC =  0.000000000004,  0.000000000001,  0.495734594981
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.815073560264 (Bohr^3)
GridVol     =      0.003384567369 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.815073560264 (Bohr^3)
GridVol     =      0.003384567369 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664470563421,  0.000257975454, -0.000000000035
B  = -2.331840126596,  4.039381498171,  0.000000000011
C  = -0.000000000015,  0.000000000003, 12.674494317711
reciprocal lattice vectors (bohr^-1)
RA =  1.346987750069,  0.777584411640,  0.000000000001
RB = -0.000086025491,  1.555432363181, -0.000000000000
RC =  0.000000000004,  0.000000000001,  0.495734594981
Required cutoff energy (Ryd) for 3D-grids = 481.9908
    Used cutoff energy (Ryd) for 3D-grids = 474.1266, 474.1965, 497.6494
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.815073560264 (Bohr^3)
GridVol     =      0.003384567369 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166588234408,  0.000009213409, -0.000000000001
  gtv_b = -0.083280004521,  0.144263624935,  0.000000000000
  gtv_c = -0.000000000000,  0.000000000000,  0.140827714641
  |gtv_a| =  0.166588234663
  |gtv_b| =  0.166575966551
  |gtv_c| =  0.140827714641
Num. of grids overlapping with atom    1 = 267182
Num. of grids overlapping with atom    2 = 267182
Num. of grids overlapping with atom    3 = 267416
Num. of grids overlapping with atom    4 = 267416

*******************************************************
             SCF calculation at MD = 9                
*******************************************************

<MD= 9>  Calculation of the overlap matrix
<MD= 9>  Calculation of the nonlocal matrix
<MD= 9>  Calculation of the VNA projector matrix

******************* MD= 9  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066971
<Band_DFT>  DM, time=0.216340
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.089978860639  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD= 9  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068394
<Band_DFT>  DM, time=0.221994
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.089950872049  dUele     =   0.000027988590
<DFT>  NormRD =    0.000246222867  Criterion =   0.000000010000

******************* MD= 9  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068031
<Band_DFT>  DM, time=0.215710
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089932216789  dUele     =   0.000018655260
<DFT>  NormRD =    0.000171441157  Criterion =   0.000000010000

******************* MD= 9  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067403
<Band_DFT>  DM, time=0.215365
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089892933677  dUele     =   0.000039283112
<DFT>  NormRD =    0.000003805451  Criterion =   0.000000010000

******************* MD= 9  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067577
<Band_DFT>  DM, time=0.216505
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089894406112  dUele     =   0.000001472435
<DFT>  NormRD =    0.000005167246  Criterion =   0.000000010000

******************* MD= 9  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067239
<Band_DFT>  DM, time=0.217480
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089894162396  dUele     =   0.000000243717
<DFT>  NormRD =    0.000000491647  Criterion =   0.000000010000

******************* MD= 9  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066941
<Band_DFT>  DM, time=0.215180
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089893936018  dUele     =   0.000000226378
<DFT>  NormRD =    0.000000081423  Criterion =   0.000000010000

******************* MD= 9  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066704
<Band_DFT>  DM, time=0.217384
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089893877562  dUele     =   0.000000058456
<DFT>  NormRD =    0.000000007785  Criterion =   0.000000010000

******************* MD= 9  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068162
<Band_DFT>  DM, time=0.214449
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089893882584  dUele     =   0.000000005022
<DFT>  NormRD =    0.000000000339  Criterion =   0.000000010000
<MD= 9>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD= 9>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.63305343

                      Dx                Dy                Dz
 Total            -21.81889285      -37.78548598        0.19056778
 Core              23.71583275       41.07097833      257.72294033
 Electron         -45.53472560      -78.85646431     -257.53237255
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00000004        0.00000002        0.00000000 
       0.00000002       -0.00000001        0.00000000 
       0.00000000        0.00000000       -0.00002213 

*******************************************************
                Total Energy (Hartree) at MD = 9        
*******************************************************

  Uele  =      -7.089893882584

  Ukin  =      16.689373516773
  UH0   =    -481.174901562509
  UH1   =       0.055887372512
  Una   =     -11.719382049475
  Unl   =      -2.145853631684
  Uxc0  =      -3.877825080084
  Uxc1  =      -3.877825080084
  Ucore =     462.679295917602
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014098081344
  Uch   =       0.000000000000
  Utot  =     -23.385328678292

  UpV   =       0.000000000000
  Enpy  =     -23.385328678292
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD = 9            
*******************************************************

  DFT in total      =   21.07790

  Set_OLP_Kin       =    0.72805
  Set_Nonlocal      =    1.07506
  Set_ProExpn_VNA   =    3.41360
  Set_Hamiltonian   =    2.16203
  Poisson           =    0.00527
  diagonalization   =    2.68794
  Mixing_DM         =    0.03427
  Force             =    3.74209
  Total_Energy      =    0.79331
  Set_Aden_Grid     =    0.02445
  Set_Orbitals_Grid =    0.50509
  Set_Density_Grid  =    2.31664
  RestartFileDFT    =    0.07104
  Mulliken_Charge   =    0.00094
  FFT(2D)_Density   =    0.00725

The SCF was achieved at MD=   9

*******************************************************
             MD or geometry opt. at MD = 9              
*******************************************************

<Steepest_Descent>  SD_scaling= 7.873857576238
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000416910315
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46834    0.00013   -0.00000   dE/da1(a.u.) =  -0.00000    0.00000    0.00000
 a2(Ang.) =  -1.23396    2.13755   -0.00000   dE/da2(a.u.) =   0.00000   -0.00000    0.00000
 a3(Ang.) =  -0.00000   -0.00000    6.70879   dE/da3(a.u.) =   0.00000    0.00000   -0.00042

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664482065719,  0.000254737093, -0.000000000099
B  = -2.331847191293,  4.039387257057, -0.000000000083
C  = -0.000000000021, -0.000000000026, 12.677777010154
reciprocal lattice vectors (bohr^-1)
RA =  1.346984968354,  0.777584053047,  0.000000000004
RB = -0.000084945318,  1.555430769036,  0.000000000003
RC =  0.000000000010,  0.000000000016,  0.495606233029
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.877760513287 (Bohr^3)
GridVol     =      0.003385455790 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.877760513287 (Bohr^3)
GridVol     =      0.003385455790 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664482065719,  0.000254737093, -0.000000000099
B  = -2.331847191293,  4.039387257057, -0.000000000083
C  = -0.000000000021, -0.000000000026, 12.677777010154
reciprocal lattice vectors (bohr^-1)
RA =  1.346984968354,  0.777584053047,  0.000000000004
RB = -0.000084945318,  1.555430769036,  0.000000000003
RC =  0.000000000010,  0.000000000016,  0.495606233029
Required cutoff energy (Ryd) for 3D-grids = 481.9041
    Used cutoff energy (Ryd) for 3D-grids = 474.1251, 474.1955, 497.3917
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.877760513287 (Bohr^3)
GridVol     =      0.003385455790 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166588645204,  0.000009097753, -0.000000000004
  gtv_b = -0.083280256832,  0.144263830609, -0.000000000003
  gtv_c = -0.000000000000, -0.000000000000,  0.140864189002
  |gtv_a| =  0.166588645453
  |gtv_b| =  0.166576270819
  |gtv_c| =  0.140864189002
Num. of grids overlapping with atom    1 = 267074
Num. of grids overlapping with atom    2 = 267074
Num. of grids overlapping with atom    3 = 267320
Num. of grids overlapping with atom    4 = 267320

*******************************************************
             SCF calculation at MD =10                
*******************************************************

<MD=10>  Calculation of the overlap matrix
<MD=10>  Calculation of the nonlocal matrix
<MD=10>  Calculation of the VNA projector matrix

******************* MD=10  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066767
<Band_DFT>  DM, time=0.214210
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.090105865421  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=10  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067571
<Band_DFT>  DM, time=0.215436
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.090097391752  dUele     =   0.000008473669
<DFT>  NormRD =    0.000088968159  Criterion =   0.000000010000

******************* MD=10  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067702
<Band_DFT>  DM, time=0.216465
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090091733008  dUele     =   0.000005658744
<DFT>  NormRD =    0.000062371098  Criterion =   0.000000010000

******************* MD=10  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067298
<Band_DFT>  DM, time=0.216301
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090079852613  dUele     =   0.000011880395
<DFT>  NormRD =    0.000001291880  Criterion =   0.000000010000

******************* MD=10  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067076
<Band_DFT>  DM, time=0.214945
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090080009636  dUele     =   0.000000157023
<DFT>  NormRD =    0.000002109254  Criterion =   0.000000010000

******************* MD=10  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.069741
<Band_DFT>  DM, time=0.216938
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090079988814  dUele     =   0.000000020823
<DFT>  NormRD =    0.000000049766  Criterion =   0.000000010000

******************* MD=10  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066890
<Band_DFT>  DM, time=0.220312
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090079966256  dUele     =   0.000000022558
<DFT>  NormRD =    0.000000004781  Criterion =   0.000000010000

******************* MD=10  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067925
<Band_DFT>  DM, time=0.216122
    1    C  MulP   1.9997  1.9997 sum   3.9995
    2    C  MulP   1.9997  1.9997 sum   3.9995
    3    C  MulP   2.0003  2.0003 sum   4.0005
    4    C  MulP   2.0003  2.0003 sum   4.0005
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090079968142  dUele     =   0.000000001887
<DFT>  NormRD =    0.000000000648  Criterion =   0.000000010000
<MD=10>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=10>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.63313597

                      Dx                Dy                Dz
 Total            -21.81896093      -37.78554287        0.19039025
 Core              23.71587789       41.07100395      257.78969054
 Electron         -45.53483881      -78.85654682     -257.59930029
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00000001        0.00000002       -0.00000000 
       0.00000002        0.00000002        0.00000000 
      -0.00000000        0.00000000       -0.00002176 

*******************************************************
                Total Energy (Hartree) at MD =10        
*******************************************************

  Uele  =      -7.090079968142

  Ukin  =      16.689310955297
  UH0   =    -481.140561928823
  UH1   =       0.055888964003
  Una   =     -11.719347599212
  Unl   =      -2.145841418832
  Uxc0  =      -3.877812381249
  Uxc1  =      -3.877812381249
  Ucore =     462.644938857386
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014093122697
  Uch   =       0.000000000000
  Utot  =     -23.385330055375

  UpV   =       0.000000000000
  Enpy  =     -23.385330055375
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =10            
*******************************************************

  DFT in total      =   20.08363

  Set_OLP_Kin       =    0.72706
  Set_Nonlocal      =    1.05619
  Set_ProExpn_VNA   =    3.41146
  Set_Hamiltonian   =    1.89927
  Poisson           =    0.00456
  diagonalization   =    2.38757
  Mixing_DM         =    0.03021
  Force             =    3.69786
  Total_Energy      =    0.80372
  Set_Aden_Grid     =    0.02625
  Set_Orbitals_Grid =    0.48111
  Set_Density_Grid  =    2.05478
  RestartFileDFT    =    0.01549
  Mulliken_Charge   =    0.00082
  FFT(2D)_Density   =    0.00636

The SCF was achieved at MD=  10

*******************************************************
             MD or geometry opt. at MD =10              
*******************************************************

<Steepest_Descent>  SD_scaling= 7.873857576238
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000409946134
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46833    0.00013    0.00000   dE/da1(a.u.) =   0.00000    0.00000   -0.00000
 a2(Ang.) =  -1.23396    2.13755   -0.00000   dE/da2(a.u.) =   0.00000    0.00000    0.00000
 a3(Ang.) =   0.00000   -0.00000    6.71050   dE/da3(a.u.) =  -0.00000    0.00000   -0.00041

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664473309069,  0.000242434348,  0.000000000028
B  = -2.331855518592,  4.039377073491, -0.000000000133
C  =  0.000000000035, -0.000000000042, 12.681004867623
reciprocal lattice vectors (bohr^-1)
RA =  1.346989547586,  0.777591433748, -0.000000000001
RB = -0.000080843290,  1.555437058238,  0.000000000005
RC = -0.000000000003,  0.000000000015,  0.495480080070
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.937165914691 (Bohr^3)
GridVol     =      0.003386297703 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.937165914691 (Bohr^3)
GridVol     =      0.003386297703 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664473309069,  0.000242434348,  0.000000000028
B  = -2.331855518592,  4.039377073491, -0.000000000133
C  =  0.000000000035, -0.000000000042, 12.681004867623
reciprocal lattice vectors (bohr^-1)
RA =  1.346989547586,  0.777591433748, -0.000000000001
RB = -0.000080843290,  1.555437058238,  0.000000000005
RC = -0.000000000003,  0.000000000015,  0.495480080070
Required cutoff energy (Ryd) for 3D-grids = 481.8225
    Used cutoff energy (Ryd) for 3D-grids = 474.1297, 474.1994, 497.1385
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.937165914691 (Bohr^3)
GridVol     =      0.003386297703 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166588332467,  0.000008658370,  0.000000000001
  gtv_b = -0.083280554235,  0.144263466910, -0.000000000005
  gtv_c =  0.000000000000, -0.000000000000,  0.140900054085
  |gtv_a| =  0.166588332692
  |gtv_b| =  0.166576104525
  |gtv_c| =  0.140900054085
Num. of grids overlapping with atom    1 = 266990
Num. of grids overlapping with atom    2 = 266990
Num. of grids overlapping with atom    3 = 267220
Num. of grids overlapping with atom    4 = 267220

*******************************************************
             SCF calculation at MD =11                
*******************************************************

<MD=11>  Calculation of the overlap matrix
<MD=11>  Calculation of the nonlocal matrix
<MD=11>  Calculation of the VNA projector matrix

******************* MD=11  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068018
<Band_DFT>  DM, time=0.216545
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.090482229864  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=11  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068720
<Band_DFT>  DM, time=0.216242
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.090427084715  dUele     =   0.000055145149
<DFT>  NormRD =    0.000498632797  Criterion =   0.000000010000

******************* MD=11  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068811
<Band_DFT>  DM, time=0.223996
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090388006624  dUele     =   0.000039078092
<DFT>  NormRD =    0.000356667873  Criterion =   0.000000010000

******************* MD=11  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068368
<Band_DFT>  DM, time=0.217010
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090283265983  dUele     =   0.000104740641
<DFT>  NormRD =    0.000036990641  Criterion =   0.000000010000

******************* MD=11  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067839
<Band_DFT>  DM, time=0.215654
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090285765765  dUele     =   0.000002499782
<DFT>  NormRD =    0.000020683124  Criterion =   0.000000010000

******************* MD=11  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067664
<Band_DFT>  DM, time=0.215483
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090287063944  dUele     =   0.000001298180
<DFT>  NormRD =    0.000001343874  Criterion =   0.000000010000

******************* MD=11  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067255
<Band_DFT>  DM, time=0.215263
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090286358774  dUele     =   0.000000705171
<DFT>  NormRD =    0.000000060575  Criterion =   0.000000010000

******************* MD=11  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067514
<Band_DFT>  DM, time=0.219970
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090286337421  dUele     =   0.000000021353
<DFT>  NormRD =    0.000000010041  Criterion =   0.000000010000

******************* MD=11  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066688
<Band_DFT>  DM, time=0.216150
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090286331550  dUele     =   0.000000005871
<DFT>  NormRD =    0.000000000750  Criterion =   0.000000010000
<MD=11>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=11>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.63292573

                      Dx                Dy                Dz
 Total            -21.81883174      -37.78537559        0.19021356
 Core              23.71570422       41.07077532      257.85532574
 Electron         -45.53453597      -78.85615091     -257.66511218
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00000012       -0.00000007        0.00000000 
      -0.00000007       -0.00000017       -0.00000000 
       0.00000000       -0.00000000       -0.00002137 

*******************************************************
                Total Energy (Hartree) at MD =11        
*******************************************************

  Uele  =      -7.090286331550

  Ukin  =      16.689327427528
  UH0   =    -481.108314727636
  UH1   =       0.055888629009
  Una   =     -11.719392225240
  Unl   =      -2.145847732394
  Uxc0  =      -3.877810266871
  Uxc1  =      -3.877810266871
  Ucore =     462.612715984470
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014088272369
  Uch   =       0.000000000000
  Utot  =     -23.385331450374

  UpV   =       0.000000000000
  Enpy  =     -23.385331450374
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =11            
*******************************************************

  DFT in total      =   20.93148

  Set_OLP_Kin       =    0.72895
  Set_Nonlocal      =    1.05340
  Set_ProExpn_VNA   =    3.42667
  Set_Hamiltonian   =    2.14678
  Poisson           =    0.00528
  diagonalization   =    2.69835
  Mixing_DM         =    0.03426
  Force             =    3.67596
  Total_Energy      =    0.80281
  Set_Aden_Grid     =    0.02421
  Set_Orbitals_Grid =    0.49218
  Set_Density_Grid  =    2.33632
  RestartFileDFT    =    0.00287
  Mulliken_Charge   =    0.00096
  FFT(2D)_Density   =    0.00708

The SCF was achieved at MD=  11

*******************************************************
             MD or geometry opt. at MD =11              
*******************************************************

<Steepest_Descent>  SD_scaling= 7.873857576238
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000402695271
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46837    0.00016   -0.00000   dE/da1(a.u.) =  -0.00001   -0.00001    0.00000
 a2(Ang.) =  -1.23395    2.13759   -0.00000   dE/da2(a.u.) =  -0.00000   -0.00001   -0.00000
 a3(Ang.) =  -0.00000   -0.00000    6.71218   dE/da3(a.u.) =   0.00000   -0.00000   -0.00040

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664535422059,  0.000309457278, -0.000000000109
B  = -2.331824395345,  4.039457221287, -0.000000000126
C  = -0.000000000017, -0.000000000040, 12.684175632832
reciprocal lattice vectors (bohr^-1)
RA =  1.346960440974,  0.777548824946,  0.000000000004
RB = -0.000103188792,  1.555393297874,  0.000000000005
RC =  0.000000000012,  0.000000000022,  0.495356220937
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.006816589406 (Bohr^3)
GridVol     =      0.003387284816 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.006816589406 (Bohr^3)
GridVol     =      0.003387284816 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664535422059,  0.000309457278, -0.000000000109
B  = -2.331824395345,  4.039457221287, -0.000000000126
C  = -0.000000000017, -0.000000000040, 12.684175632832
reciprocal lattice vectors (bohr^-1)
RA =  1.346960440974,  0.777548824946,  0.000000000004
RB = -0.000103188792,  1.555393297874,  0.000000000005
RC =  0.000000000012,  0.000000000022,  0.495356220937
Required cutoff energy (Ryd) for 3D-grids = 481.7214
    Used cutoff energy (Ryd) for 3D-grids = 474.1014, 474.1727, 496.8900
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.006816589406 (Bohr^3)
GridVol     =      0.003387284816 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166590550788,  0.000011052046, -0.000000000004
  gtv_b = -0.083279442691,  0.144266329332, -0.000000000005
  gtv_c = -0.000000000000, -0.000000000000,  0.140935284809
  |gtv_a| =  0.166590551154
  |gtv_b| =  0.166578027824
  |gtv_c| =  0.140935284809
Num. of grids overlapping with atom    1 = 266886
Num. of grids overlapping with atom    2 = 266886
Num. of grids overlapping with atom    3 = 267148
Num. of grids overlapping with atom    4 = 267148

*******************************************************
             SCF calculation at MD =12                
*******************************************************

<MD=12>  Calculation of the overlap matrix
<MD=12>  Calculation of the nonlocal matrix
<MD=12>  Calculation of the VNA projector matrix

******************* MD=12  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068371
<Band_DFT>  DM, time=0.216279
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.090816903055  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=12  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068383
<Band_DFT>  DM, time=0.217095
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.090670215468  dUele     =   0.000146687586
<DFT>  NormRD =    0.001346980219  Criterion =   0.000000010000

******************* MD=12  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068167
<Band_DFT>  DM, time=0.216214
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090572396062  dUele     =   0.000097819406
<DFT>  NormRD =    0.000939637821  Criterion =   0.000000010000

******************* MD=12  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067688
<Band_DFT>  DM, time=0.219464
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090365958001  dUele     =   0.000206438061
<DFT>  NormRD =    0.000020963701  Criterion =   0.000000010000

******************* MD=12  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067513
<Band_DFT>  DM, time=0.216173
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090372851023  dUele     =   0.000006893022
<DFT>  NormRD =    0.000025464023  Criterion =   0.000000010000

******************* MD=12  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067866
<Band_DFT>  DM, time=0.216566
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090371922731  dUele     =   0.000000928292
<DFT>  NormRD =    0.000002047131  Criterion =   0.000000010000

******************* MD=12  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068044
<Band_DFT>  DM, time=0.217335
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090370966906  dUele     =   0.000000955825
<DFT>  NormRD =    0.000000309202  Criterion =   0.000000010000

******************* MD=12  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067112
<Band_DFT>  DM, time=0.220554
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090370771814  dUele     =   0.000000195091
<DFT>  NormRD =    0.000000012427  Criterion =   0.000000010000

******************* MD=12  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067689
<Band_DFT>  DM, time=0.216458
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090370766200  dUele     =   0.000000005614
<DFT>  NormRD =    0.000000002652  Criterion =   0.000000010000
<MD=12>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=12>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.63456170

                      Dx                Dy                Dz
 Total            -21.81971034      -37.78675821        0.19005023
 Core              23.71665216       41.07227163      257.91980002
 Electron         -45.53636249      -78.85902985     -257.72974978
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00000052        0.00000042       -0.00000000 
       0.00000042        0.00000095       -0.00000000 
      -0.00000000       -0.00000000       -0.00002102 

*******************************************************
                Total Energy (Hartree) at MD =12        
*******************************************************

  Uele  =      -7.090370766200

  Ukin  =      16.688951891315
  UH0   =    -481.069004083964
  UH1   =       0.055897882114
  Una   =     -11.719039804139
  Unl   =      -2.145763174468
  Uxc0  =      -3.877755900060
  Uxc1  =      -3.877755900060
  Ucore =     462.573219741621
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014083456607
  Uch   =       0.000000000000
  Utot  =     -23.385332804249

  UpV   =       0.000000000000
  Enpy  =     -23.385332804249
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =12            
*******************************************************

  DFT in total      =   20.91469

  Set_OLP_Kin       =    0.73272
  Set_Nonlocal      =    1.07561
  Set_ProExpn_VNA   =    3.42344
  Set_Hamiltonian   =    2.13253
  Poisson           =    0.00564
  diagonalization   =    2.69724
  Mixing_DM         =    0.03432
  Force             =    3.67725
  Total_Energy      =    0.80653
  Set_Aden_Grid     =    0.02513
  Set_Orbitals_Grid =    0.48844
  Set_Density_Grid  =    2.32628
  RestartFileDFT    =    0.00265
  Mulliken_Charge   =    0.00092
  FFT(2D)_Density   =    0.00724

The SCF was achieved at MD=  12

*******************************************************
             MD or geometry opt. at MD =12              
*******************************************************

<Steepest_Descent>  SD_scaling= 7.873857576238
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000396011363
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46820   -0.00004   -0.00000   dE/da1(a.u.) =   0.00004    0.00005   -0.00000
 a2(Ang.) =  -1.23405    2.13735   -0.00000   dE/da2(a.u.) =   0.00002    0.00006   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.71383   dE/da3(a.u.) =  -0.00000   -0.00000   -0.00040

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664229435349, -0.000080938442, -0.000000000034
B  = -2.332018930071,  4.039013317675, -0.000000000123
C  =  0.000000000010, -0.000000000039, 12.687293769899
reciprocal lattice vectors (bohr^-1)
RA =  1.347113890344,  0.777787753136,  0.000000000001
RB =  0.000026995033,  1.555639401487,  0.000000000005
RC =  0.000000000004,  0.000000000017,  0.495234477985
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.012071105443 (Bohr^3)
GridVol     =      0.003387359284 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.012071105443 (Bohr^3)
GridVol     =      0.003387359284 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664229435349, -0.000080938442, -0.000000000034
B  = -2.332018930071,  4.039013317675, -0.000000000123
C  =  0.000000000010, -0.000000000039, 12.687293769899
reciprocal lattice vectors (bohr^-1)
RA =  1.347113890344,  0.777787753136,  0.000000000001
RB =  0.000026995033,  1.555639401487,  0.000000000005
RC =  0.000000000004,  0.000000000017,  0.495234477985
Required cutoff energy (Ryd) for 3D-grids = 481.7413
    Used cutoff energy (Ryd) for 3D-grids = 474.2552, 474.3227, 496.6458
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.012071105443 (Bohr^3)
GridVol     =      0.003387359284 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166579622691, -0.000002890659, -0.000000000001
  gtv_b = -0.083286390360,  0.144250475631, -0.000000000004
  gtv_c =  0.000000000000, -0.000000000000,  0.140969930777
  |gtv_a| =  0.166579622716
  |gtv_b| =  0.166567771610
  |gtv_c| =  0.140969930777
Num. of grids overlapping with atom    1 = 266888
Num. of grids overlapping with atom    2 = 266888
Num. of grids overlapping with atom    3 = 267124
Num. of grids overlapping with atom    4 = 267124

*******************************************************
             SCF calculation at MD =13                
*******************************************************

<MD=13>  Calculation of the overlap matrix
<MD=13>  Calculation of the nonlocal matrix
<MD=13>  Calculation of the VNA projector matrix

******************* MD=13  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067209
<Band_DFT>  DM, time=0.214893
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.091737180076  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=13  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067494
<Band_DFT>  DM, time=0.214172
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.091543184187  dUele     =   0.000193995889
<DFT>  NormRD =    0.000982969504  Criterion =   0.000000010000

******************* MD=13  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067377
<Band_DFT>  DM, time=0.213714
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091410907899  dUele     =   0.000132276288
<DFT>  NormRD =    0.000666581252  Criterion =   0.000000010000

******************* MD=13  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067207
<Band_DFT>  DM, time=0.217775
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091103718761  dUele     =   0.000307189138
<DFT>  NormRD =    0.000044513585  Criterion =   0.000000010000

******************* MD=13  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.073814
<Band_DFT>  DM, time=0.217861
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091115232407  dUele     =   0.000011513646
<DFT>  NormRD =    0.000044375588  Criterion =   0.000000010000

******************* MD=13  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067844
<Band_DFT>  DM, time=0.215483
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091116472189  dUele     =   0.000001239782
<DFT>  NormRD =    0.000005816003  Criterion =   0.000000010000

******************* MD=13  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068102
<Band_DFT>  DM, time=0.219580
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091114395789  dUele     =   0.000002076400
<DFT>  NormRD =    0.000000509113  Criterion =   0.000000010000

******************* MD=13  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067541
<Band_DFT>  DM, time=0.231315
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091114190704  dUele     =   0.000000205085
<DFT>  NormRD =    0.000000090286  Criterion =   0.000000010000

******************* MD=13  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067831
<Band_DFT>  DM, time=0.218377
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091114130834  dUele     =   0.000000059870
<DFT>  NormRD =    0.000000004314  Criterion =   0.000000010000

******************* MD=13  SCF=10 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067265
<Band_DFT>  DM, time=0.214356
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091114128074  dUele     =   0.000000002760
<DFT>  NormRD =    0.000000000440  Criterion =   0.000000010000
<MD=13>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=13>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.62571187

                      Dx                Dy                Dz
 Total            -21.81516458      -37.77916480        0.18983505
 Core              23.71156333       41.06378927      257.98320416
 Electron         -45.52672791      -78.84295407     -257.79336911
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00000295       -0.00000228        0.00000000 
      -0.00000228       -0.00000545       -0.00000000 
       0.00000000       -0.00000000       -0.00002062 

*******************************************************
                Total Energy (Hartree) at MD =13        
*******************************************************

  Uele  =      -7.091114128074

  Ukin  =      16.690775279303
  UH0   =    -481.073113902654
  UH1   =       0.055853303778
  Una   =     -11.720911961941
  Unl   =      -2.146186669458
  Uxc0  =      -3.877995327323
  Uxc1  =      -3.877995327323
  Ucore =     462.578320036125
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014079351484
  Uch   =       0.000000000000
  Utot  =     -23.385333920978

  UpV   =       0.000000000000
  Enpy  =     -23.385333920978
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =13            
*******************************************************

  DFT in total      =   21.83216

  Set_OLP_Kin       =    0.74198
  Set_Nonlocal      =    1.12144
  Set_ProExpn_VNA   =    3.39279
  Set_Hamiltonian   =    2.41537
  Poisson           =    0.00595
  diagonalization   =    3.00334
  Mixing_DM         =    0.03759
  Force             =    3.68577
  Total_Energy      =    0.80323
  Set_Aden_Grid     =    0.02450
  Set_Orbitals_Grid =    0.48155
  Set_Density_Grid  =    2.59925
  RestartFileDFT    =    0.00516
  Mulliken_Charge   =    0.00100
  FFT(2D)_Density   =    0.00784

The SCF was achieved at MD=  13

*******************************************************
             MD or geometry opt. at MD =13              
*******************************************************

<Steepest_Descent>  SD_scaling=19.684643940594
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000388539553
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.47048    0.00285    0.00000   dE/da1(a.u.) =  -0.00022   -0.00028   -0.00000
 a2(Ang.) =  -1.23265    2.14072    0.00000   dE/da2(a.u.) =  -0.00013   -0.00032   -0.00000
 a3(Ang.) =  -0.00000    0.00000    6.71787   dE/da3(a.u.) =   0.00000   -0.00000   -0.00039

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.668533640301,  0.005391312448,  0.000000000036
B  = -2.329368361187,  4.045367682489,  0.000000000115
C  = -0.000000000008,  0.000000000037, 12.694942032650
reciprocal lattice vectors (bohr^-1)
RA =  1.344964075091,  0.774445491571, -0.000000000001
RB = -0.001792450558,  1.552148166096, -0.000000000004
RC = -0.000000000004, -0.000000000016,  0.494936116370
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.915279051839 (Bohr^3)
GridVol     =      0.003400159851 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.915279051839 (Bohr^3)
GridVol     =      0.003400159851 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.668533640301,  0.005391312448,  0.000000000036
B  = -2.329368361187,  4.045367682489,  0.000000000115
C  = -0.000000000008,  0.000000000037, 12.694942032650
reciprocal lattice vectors (bohr^-1)
RA =  1.344964075091,  0.774445491571, -0.000000000001
RB = -0.001792450558,  1.552148166096, -0.000000000004
RC = -0.000000000004, -0.000000000016,  0.494936116370
Required cutoff energy (Ryd) for 3D-grids = 480.1161
    Used cutoff energy (Ryd) for 3D-grids = 472.1041, 472.1968, 496.0476
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.915279051839 (Bohr^3)
GridVol     =      0.003400159851 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166733344296,  0.000192546873,  0.000000000001
  gtv_b = -0.083191727185,  0.144477417232,  0.000000000004
  gtv_c = -0.000000000000,  0.000000000000,  0.141054911474
  |gtv_a| =  0.166733455475
  |gtv_b| =  0.166717088392
  |gtv_c| =  0.141054911474
Num. of grids overlapping with atom    1 = 265954
Num. of grids overlapping with atom    2 = 265954
Num. of grids overlapping with atom    3 = 266016
Num. of grids overlapping with atom    4 = 266016

*******************************************************
             SCF calculation at MD =14                
*******************************************************

<MD=14>  Calculation of the overlap matrix
<MD=14>  Calculation of the nonlocal matrix
<MD=14>  Calculation of the VNA projector matrix

******************* MD=14  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067032
<Band_DFT>  DM, time=0.215411
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.077830561765  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=14  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066482
<Band_DFT>  DM, time=0.214803
    1    C  MulP   1.9996  1.9996 sum   3.9993
    2    C  MulP   1.9996  1.9996 sum   3.9993
    3    C  MulP   2.0004  2.0004 sum   4.0007
    4    C  MulP   2.0004  2.0004 sum   4.0007
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.079742846756  dUele     =   0.001912284991
<DFT>  NormRD =    0.011149979683  Criterion =   0.000000010000

******************* MD=14  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.071695
<Band_DFT>  DM, time=0.222314
    1    C  MulP   1.9996  1.9996 sum   3.9993
    2    C  MulP   1.9996  1.9996 sum   3.9993
    3    C  MulP   2.0004  2.0004 sum   4.0007
    4    C  MulP   2.0004  2.0004 sum   4.0007
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.081022612951  dUele     =   0.001279766194
<DFT>  NormRD =    0.007481608053  Criterion =   0.000000010000

******************* MD=14  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066986
<Band_DFT>  DM, time=0.221505
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.083748266772  dUele     =   0.002725653822
<DFT>  NormRD =    0.000319143448  Criterion =   0.000000010000

******************* MD=14  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068669
<Band_DFT>  DM, time=0.214696
    1    C  MulP   1.9996  1.9996 sum   3.9993
    2    C  MulP   1.9996  1.9996 sum   3.9993
    3    C  MulP   2.0004  2.0004 sum   4.0007
    4    C  MulP   2.0004  2.0004 sum   4.0007
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.083622748128  dUele     =   0.000125518644
<DFT>  NormRD =    0.000081686172  Criterion =   0.000000010000

******************* MD=14  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067997
<Band_DFT>  DM, time=0.216334
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.083657967005  dUele     =   0.000035218876
<DFT>  NormRD =    0.000028030227  Criterion =   0.000000010000

******************* MD=14  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067950
<Band_DFT>  DM, time=0.215834
    1    C  MulP   1.9996  1.9996 sum   3.9993
    2    C  MulP   1.9996  1.9996 sum   3.9993
    3    C  MulP   2.0004  2.0004 sum   4.0007
    4    C  MulP   2.0004  2.0004 sum   4.0007
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.083661214285  dUele     =   0.000003247280
<DFT>  NormRD =    0.000006995312  Criterion =   0.000000010000

******************* MD=14  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068037
<Band_DFT>  DM, time=0.215082
    1    C  MulP   1.9996  1.9996 sum   3.9993
    2    C  MulP   1.9996  1.9996 sum   3.9993
    3    C  MulP   2.0004  2.0004 sum   4.0007
    4    C  MulP   2.0004  2.0004 sum   4.0007
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.083663912088  dUele     =   0.000002697803
<DFT>  NormRD =    0.000002016142  Criterion =   0.000000010000

******************* MD=14  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068038
<Band_DFT>  DM, time=0.217111
    1    C  MulP   1.9996  1.9996 sum   3.9993
    2    C  MulP   1.9996  1.9996 sum   3.9993
    3    C  MulP   2.0004  2.0004 sum   4.0007
    4    C  MulP   2.0004  2.0004 sum   4.0007
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.083665113485  dUele     =   0.000001201397
<DFT>  NormRD =    0.000000224491  Criterion =   0.000000010000

******************* MD=14  SCF=10 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067721
<Band_DFT>  DM, time=0.215361
    1    C  MulP   1.9996  1.9996 sum   3.9993
    2    C  MulP   1.9996  1.9996 sum   3.9993
    3    C  MulP   2.0004  2.0004 sum   4.0007
    4    C  MulP   2.0004  2.0004 sum   4.0007
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.083665260235  dUele     =   0.000000146750
<DFT>  NormRD =    0.000000005716  Criterion =   0.000000010000

******************* MD=14  SCF=11 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067537
<Band_DFT>  DM, time=0.214939
    1    C  MulP   1.9996  1.9996 sum   3.9993
    2    C  MulP   1.9996  1.9996 sum   3.9993
    3    C  MulP   2.0004  2.0004 sum   4.0007
    4    C  MulP   2.0004  2.0004 sum   4.0007
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.083665256783  dUele     =   0.000000003452
<DFT>  NormRD =    0.000000000650  Criterion =   0.000000010000
<MD=14>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=14>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.75127968

                      Dx                Dy                Dz
 Total            -21.87880643      -37.88741447        0.19007128
 Core              23.78227241       41.18403045      258.13872379
 Electron         -45.66107885      -79.07144492     -257.94865252
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00004476        0.00003497       -0.00000000 
       0.00003497        0.00008403        0.00000000 
      -0.00000000        0.00000000       -0.00001991 

*******************************************************
                Total Energy (Hartree) at MD =14        
*******************************************************

  Uele  =      -7.083665256783

  Ukin  =      16.664518208269
  UH0   =    -480.482390051414
  UH1   =       0.056501623507
  Una   =     -11.694406094914
  Unl   =      -2.140124583587
  Uxc0  =      -3.874472475623
  Uxc1  =      -3.874472475623
  Ucore =     461.973602411991
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014058582612
  Uch   =       0.000000000000
  Utot  =     -23.385302020003

  UpV   =       0.000000000000
  Enpy  =     -23.385302020003
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =14            
*******************************************************

  DFT in total      =   22.51819

  Set_OLP_Kin       =    0.72660
  Set_Nonlocal      =    1.06885
  Set_ProExpn_VNA   =    3.40222
  Set_Hamiltonian   =    2.67111
  Poisson           =    0.00656
  diagonalization   =    3.29156
  Mixing_DM         =    0.04151
  Force             =    3.64408
  Total_Energy      =    0.80371
  Set_Aden_Grid     =    0.02459
  Set_Orbitals_Grid =    0.49015
  Set_Density_Grid  =    2.84710
  RestartFileDFT    =    0.00289
  Mulliken_Charge   =    0.00104
  FFT(2D)_Density   =    0.00870

The SCF was achieved at MD=  14

*******************************************************
             MD or geometry opt. at MD =14              
*******************************************************

<Steepest_Descent>  SD_scaling=19.684643940594
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.004977676322
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.43577   -0.04174    0.00000   dE/da1(a.u.) =   0.00333    0.00428   -0.00000
 a2(Ang.) =  -1.25421    2.08887   -0.00000   dE/da2(a.u.) =   0.00207    0.00498    0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72179   dE/da3(a.u.) =  -0.00000    0.00000   -0.00038

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     488   Average FNAN= 122.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 123   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 123   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 121   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 121   0
TFNAN=     488   Average FNAN= 122.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 123   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 123   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 121   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 121   0
TFNAN=     488   Average FNAN= 122.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 123   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 123   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 121   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 121   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.602930771982, -0.078875423588,  0.000000000137
B  = -2.370108310730,  3.947383896446, -0.000000000264
C  =  0.000000000099, -0.000000000083, 12.702348769597
reciprocal lattice vectors (bohr^-1)
RA =  1.379230823754,  0.828124784300, -0.000000000005
RB =  0.027559370536,  1.608281374923,  0.000000000010
RC = -0.000000000014,  0.000000000024,  0.494647519222
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    228.421149126202 (Bohr^3)
GridVol     =      0.003237261184 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    228.421149126202 (Bohr^3)
GridVol     =      0.003237261184 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.602930771982, -0.078875423588,  0.000000000137
B  = -2.370108310730,  3.947383896446, -0.000000000264
C  =  0.000000000099, -0.000000000083, 12.702348769597
reciprocal lattice vectors (bohr^-1)
RA =  1.379230823754,  0.828124784300, -0.000000000005
RB =  0.027559370536,  1.608281374923,  0.000000000010
RC = -0.000000000014,  0.000000000024,  0.494647519222
Required cutoff energy (Ryd) for 3D-grids = 503.2823
    Used cutoff energy (Ryd) for 3D-grids = 507.2614, 507.1164, 495.4692
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    228.421149126202 (Bohr^3)
GridVol     =      0.003237261184 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.164390384714, -0.002816979414,  0.000000000005
  gtv_b = -0.084646725383,  0.140977996302, -0.000000000009
  gtv_c =  0.000000000001, -0.000000000001,  0.141137208551
  |gtv_a| =  0.164414518700
  |gtv_b| =  0.164438023460
  |gtv_c| =  0.141137208551
Num. of grids overlapping with atom    1 = 279258
Num. of grids overlapping with atom    2 = 279258
Num. of grids overlapping with atom    3 = 279498
Num. of grids overlapping with atom    4 = 279498

*******************************************************
             SCF calculation at MD =15                
*******************************************************

<MD=15>  Calculation of the overlap matrix
<MD=15>  Calculation of the nonlocal matrix
<MD=15>  Calculation of the VNA projector matrix

******************* MD=15  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068464
<Band_DFT>  DM, time=0.221925
    1    C  MulP   2.0006  2.0006 sum   4.0012
    2    C  MulP   2.0006  2.0006 sum   4.0012
    3    C  MulP   1.9994  1.9994 sum   3.9988
    4    C  MulP   1.9994  1.9994 sum   3.9988
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.315275300981  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=15  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.076545
<Band_DFT>  DM, time=0.224952
    1    C  MulP   2.0004  2.0004 sum   4.0007
    2    C  MulP   2.0004  2.0004 sum   4.0007
    3    C  MulP   1.9996  1.9996 sum   3.9993
    4    C  MulP   1.9996  1.9996 sum   3.9993
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.280579887194  dUele     =   0.034695413786
<DFT>  NormRD =    0.186731032411  Criterion =   0.000000010000

******************* MD=15  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068626
<Band_DFT>  DM, time=0.226420
    1    C  MulP   2.0003  2.0003 sum   4.0006
    2    C  MulP   2.0003  2.0003 sum   4.0006
    3    C  MulP   1.9997  1.9997 sum   3.9994
    4    C  MulP   1.9997  1.9997 sum   3.9994
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.257322625268  dUele     =   0.023257261926
<DFT>  NormRD =    0.123662564421  Criterion =   0.000000010000

******************* MD=15  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.069223
<Band_DFT>  DM, time=0.222778
    1    C  MulP   2.0003  2.0003 sum   4.0006
    2    C  MulP   2.0003  2.0003 sum   4.0006
    3    C  MulP   1.9997  1.9997 sum   3.9994
    4    C  MulP   1.9997  1.9997 sum   3.9994
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.241702912446  dUele     =   0.015619712822
<DFT>  NormRD =    0.082129755233  Criterion =   0.000000010000

******************* MD=15  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068902
<Band_DFT>  DM, time=0.227552
    1    C  MulP   2.0003  2.0003 sum   4.0006
    2    C  MulP   2.0003  2.0003 sum   4.0006
    3    C  MulP   1.9997  1.9997 sum   3.9994
    4    C  MulP   1.9997  1.9997 sum   3.9994
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.231188693243  dUele     =   0.010514219203
<DFT>  NormRD =    0.055114211891  Criterion =   0.000000010000

******************* MD=15  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068617
<Band_DFT>  DM, time=0.226904
    1    C  MulP   2.0002  2.0002 sum   4.0004
    2    C  MulP   2.0002  2.0002 sum   4.0004
    3    C  MulP   1.9998  1.9998 sum   3.9996
    4    C  MulP   1.9998  1.9998 sum   3.9996
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.209284585352  dUele     =   0.021904107891
<DFT>  NormRD =    0.001241870397  Criterion =   0.000000010000

******************* MD=15  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068577
<Band_DFT>  DM, time=0.222023
    1    C  MulP   2.0003  2.0003 sum   4.0006
    2    C  MulP   2.0003  2.0003 sum   4.0006
    3    C  MulP   1.9997  1.9997 sum   3.9994
    4    C  MulP   1.9997  1.9997 sum   3.9994
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.209532436499  dUele     =   0.000247851147
<DFT>  NormRD =    0.001098415061  Criterion =   0.000000010000

******************* MD=15  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067908
<Band_DFT>  DM, time=0.223149
    1    C  MulP   2.0003  2.0003 sum   4.0006
    2    C  MulP   2.0003  2.0003 sum   4.0006
    3    C  MulP   1.9997  1.9997 sum   3.9994
    4    C  MulP   1.9997  1.9997 sum   3.9994
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208874862475  dUele     =   0.000657574024
<DFT>  NormRD =    0.000223230604  Criterion =   0.000000010000

******************* MD=15  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068428
<Band_DFT>  DM, time=0.222493
    1    C  MulP   2.0003  2.0003 sum   4.0006
    2    C  MulP   2.0003  2.0003 sum   4.0006
    3    C  MulP   1.9997  1.9997 sum   3.9994
    4    C  MulP   1.9997  1.9997 sum   3.9994
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208806845967  dUele     =   0.000068016508
<DFT>  NormRD =    0.000029999137  Criterion =   0.000000010000

******************* MD=15  SCF=10 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067960
<Band_DFT>  DM, time=0.222081
    1    C  MulP   2.0003  2.0003 sum   4.0006
    2    C  MulP   2.0003  2.0003 sum   4.0006
    3    C  MulP   1.9997  1.9997 sum   3.9994
    4    C  MulP   1.9997  1.9997 sum   3.9994
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208804725199  dUele     =   0.000002120768
<DFT>  NormRD =    0.000000890590  Criterion =   0.000000010000

******************* MD=15  SCF=11 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068701
<Band_DFT>  DM, time=0.225564
    1    C  MulP   2.0003  2.0003 sum   4.0006
    2    C  MulP   2.0003  2.0003 sum   4.0006
    3    C  MulP   1.9997  1.9997 sum   3.9994
    4    C  MulP   1.9997  1.9997 sum   3.9994
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208804916275  dUele     =   0.000000191075
<DFT>  NormRD =    0.000000014783  Criterion =   0.000000010000

******************* MD=15  SCF=12 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068107
<Band_DFT>  DM, time=0.223840
    1    C  MulP   2.0003  2.0003 sum   4.0006
    2    C  MulP   2.0003  2.0003 sum   4.0006
    3    C  MulP   1.9997  1.9997 sum   3.9994
    4    C  MulP   1.9997  1.9997 sum   3.9994
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208804921920  dUele     =   0.000000005646
<DFT>  NormRD =    0.000000002828  Criterion =   0.000000010000
<MD=15>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=15>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       41.82010057

                      Dx                Dy                Dz
 Total            -20.90571932      -36.21932548        0.17936891
 Core              22.70108573       39.33109101      258.28933224
 Electron         -43.60680504      -75.55041649     -258.10996333
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00081201       -0.00062818       -0.00000000 
      -0.00062818       -0.00152572       -0.00000000 
      -0.00000000       -0.00000000       -0.00001654 

*******************************************************
                Total Energy (Hartree) at MD =15        
*******************************************************

  Uele  =      -7.208804921920

  Ukin  =      17.093523412373
  UH0   =    -499.199075624508
  UH1   =       0.047284860273
  Una   =     -12.129625161975
  Unl   =      -2.238066208862
  Uxc0  =      -3.930685555131
  Uxc1  =      -3.930685555131
  Ucore =     480.925270738922
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.013917057981
  Uch   =       0.000000000000
  Utot  =     -23.375976152019

  UpV   =       0.000000000000
  Enpy  =     -23.375976152019
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =15            
*******************************************************

  DFT in total      =   24.64240

  Set_OLP_Kin       =    0.75954
  Set_Nonlocal      =    1.10022
  Set_ProExpn_VNA   =    3.55291
  Set_Hamiltonian   =    3.17884
  Poisson           =    0.00737
  diagonalization   =    3.69498
  Mixing_DM         =    0.04367
  Force             =    3.89494
  Total_Energy      =    0.83568
  Set_Aden_Grid     =    0.02643
  Set_Orbitals_Grid =    0.53475
  Set_Density_Grid  =    3.33505
  RestartFileDFT    =    0.00277
  Mulliken_Charge   =    0.00113
  FFT(2D)_Density   =    0.00894

The SCF was achieved at MD=  15

*******************************************************
             MD or geometry opt. at MD =15              
*******************************************************

<Steepest_Descent>  SD_scaling=19.684643940594
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.089835084273
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.50601    0.04948    0.00000   dE/da1(a.u.) =  -0.05963   -0.07743   -0.00000
 a2(Ang.) =  -1.20998    2.19470   -0.00000   dE/da2(a.u.) =  -0.03754   -0.08984   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72214   dE/da3(a.u.) =  -0.00000   -0.00000   -0.00030

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     428   Average FNAN= 107.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 108   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 108   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 106   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 106   0
TFNAN=     464   Average FNAN= 116.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 115   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 115   0
TFNAN=     464   Average FNAN= 116.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 115   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 115   0
TFNAN=     464   Average FNAN= 116.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 115   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 115   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.735677659857,  0.093508373338,  0.000000000160
B  = -2.286529034687,  4.147383896446, -0.000000000256
C  =  0.000000000107, -0.000000000078, 12.703011141883
reciprocal lattice vectors (bohr^-1)
RA =  1.312488556075,  0.723599084650, -0.000000000007
RB = -0.029591827756,  1.498661056950,  0.000000000010
RC = -0.000000000017,  0.000000000021,  0.494621726849
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    252.211717188596 (Bohr^3)
GridVol     =      0.003574429098 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    252.211717188596 (Bohr^3)
GridVol     =      0.003574429098 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.735677659857,  0.093508373338,  0.000000000160
B  = -2.286529034687,  4.147383896446, -0.000000000256
C  =  0.000000000107, -0.000000000078, 12.703011141883
reciprocal lattice vectors (bohr^-1)
RA =  1.312488556075,  0.723599084650, -0.000000000007
RB = -0.029591827756,  1.498661056950,  0.000000000010
RC = -0.000000000017,  0.000000000021,  0.494621726849
Required cutoff energy (Ryd) for 3D-grids = 458.6872
    Used cutoff energy (Ryd) for 3D-grids = 440.2595, 440.3847, 495.4176
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    252.211717188596 (Bohr^3)
GridVol     =      0.003574429098 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.169131344995,  0.003339584762,  0.000000000006
  gtv_b = -0.081661751239,  0.148120853445, -0.000000000009
  gtv_c =  0.000000000001, -0.000000000001,  0.141144568243
  |gtv_a| =  0.169164312685
  |gtv_b| =  0.169140263806
  |gtv_c| =  0.141144568243
Num. of grids overlapping with atom    1 = 253034
Num. of grids overlapping with atom    2 = 253034
Num. of grids overlapping with atom    3 = 253134
Num. of grids overlapping with atom    4 = 253134

*******************************************************
             SCF calculation at MD =16                
*******************************************************

<MD=16>  Calculation of the overlap matrix
<MD=16>  Calculation of the nonlocal matrix
<MD=16>  Calculation of the VNA projector matrix

******************* MD=16  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066562
<Band_DFT>  DM, time=0.211781
    1    C  MulP   1.9992  1.9992 sum   3.9983
    2    C  MulP   1.9992  1.9992 sum   3.9983
    3    C  MulP   2.0008  2.0008 sum   4.0017
    4    C  MulP   2.0008  2.0008 sum   4.0017
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -6.980434281958  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=16  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.069339
<Band_DFT>  DM, time=0.211949
    1    C  MulP   1.9991  1.9991 sum   3.9982
    2    C  MulP   1.9991  1.9991 sum   3.9982
    3    C  MulP   2.0009  2.0009 sum   4.0018
    4    C  MulP   2.0009  2.0009 sum   4.0018
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -6.974843779706  dUele     =   0.005590502252
<DFT>  NormRD =    0.030150452994  Criterion =   0.000000010000

******************* MD=16  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067041
<Band_DFT>  DM, time=0.219735
    1    C  MulP   1.9991  1.9991 sum   3.9982
    2    C  MulP   1.9991  1.9991 sum   3.9982
    3    C  MulP   2.0009  2.0009 sum   4.0018
    4    C  MulP   2.0009  2.0009 sum   4.0018
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.971048110005  dUele     =   0.003795669701
<DFT>  NormRD =    0.020386118727  Criterion =   0.000000010000

******************* MD=16  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068742
<Band_DFT>  DM, time=0.222342
    1    C  MulP   1.9991  1.9991 sum   3.9982
    2    C  MulP   1.9991  1.9991 sum   3.9982
    3    C  MulP   2.0009  2.0009 sum   4.0018
    4    C  MulP   2.0009  2.0009 sum   4.0018
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.962646299104  dUele     =   0.008401810901
<DFT>  NormRD =    0.001145210470  Criterion =   0.000000010000

******************* MD=16  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066731
<Band_DFT>  DM, time=0.215413
    1    C  MulP   1.9990  1.9990 sum   3.9980
    2    C  MulP   1.9990  1.9990 sum   3.9980
    3    C  MulP   2.0010  2.0010 sum   4.0020
    4    C  MulP   2.0010  2.0010 sum   4.0020
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.962888078908  dUele     =   0.000241779804
<DFT>  NormRD =    0.000530024541  Criterion =   0.000000010000

******************* MD=16  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067002
<Band_DFT>  DM, time=0.213394
    1    C  MulP   1.9991  1.9991 sum   3.9982
    2    C  MulP   1.9991  1.9991 sum   3.9982
    3    C  MulP   2.0009  2.0009 sum   4.0018
    4    C  MulP   2.0009  2.0009 sum   4.0018
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.962829321201  dUele     =   0.000058757706
<DFT>  NormRD =    0.000244214807  Criterion =   0.000000010000

******************* MD=16  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067002
<Band_DFT>  DM, time=0.212172
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.962765684800  dUele     =   0.000063636401
<DFT>  NormRD =    0.000029319836  Criterion =   0.000000010000

******************* MD=16  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067385
<Band_DFT>  DM, time=0.217209
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.962748957283  dUele     =   0.000016727517
<DFT>  NormRD =    0.000003940223  Criterion =   0.000000010000

******************* MD=16  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066898
<Band_DFT>  DM, time=0.212747
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.962746386600  dUele     =   0.000002570683
<DFT>  NormRD =    0.000000221309  Criterion =   0.000000010000

******************* MD=16  SCF=10 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.077420
<Band_DFT>  DM, time=0.259856
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.962746265113  dUele     =   0.000000121487
<DFT>  NormRD =    0.000000039639  Criterion =   0.000000010000

******************* MD=16  SCF=11 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067819
<Band_DFT>  DM, time=0.211656
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.962746246797  dUele     =   0.000000018315
<DFT>  NormRD =    0.000000011904  Criterion =   0.000000010000

******************* MD=16  SCF=12 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066589
<Band_DFT>  DM, time=0.210557
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.962746241952  dUele     =   0.000000004846
<DFT>  NormRD =    0.000000004626  Criterion =   0.000000010000
<MD=16>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=16>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       45.75695821

                      Dx                Dy                Dz
 Total            -22.88299633      -39.62357711        0.19960008
 Core              24.90047190       43.11711373      258.30280091
 Electron         -47.78346823      -82.74069084     -258.10320083
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00066523        0.00054188        0.00000000 
       0.00054188        0.00128700        0.00000000 
       0.00000000        0.00000000       -0.00002259 

*******************************************************
                Total Energy (Hartree) at MD =16        
*******************************************************

  Uele  =      -6.962746241952

  Ukin  =      16.277635769870
  UH0   =    -467.217451133512
  UH1   =       0.067429876385
  Una   =     -11.304646009074
  Unl   =      -2.048995139635
  Uxc0  =      -3.821526625127
  Uxc1  =      -3.821526625127
  Ucore =     448.507930127230
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.013747031854
  Uch   =       0.000000000000
  Utot  =     -23.374896790845

  UpV   =       0.000000000000
  Enpy  =     -23.374896790845
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =16            
*******************************************************

  DFT in total      =   22.03889

  Set_OLP_Kin       =    0.71968
  Set_Nonlocal      =    1.04591
  Set_ProExpn_VNA   =    3.27636
  Set_Hamiltonian   =    2.50342
  Poisson           =    0.00706
  diagonalization   =    3.61363
  Mixing_DM         =    0.04423
  Force             =    3.52692
  Total_Energy      =    0.79643
  Set_Aden_Grid     =    0.02306
  Set_Orbitals_Grid =    0.43528
  Set_Density_Grid  =    2.73088
  RestartFileDFT    =    0.01679
  Mulliken_Charge   =    0.00115
  FFT(2D)_Density   =    0.00862

The SCF was achieved at MD=  16

*******************************************************
             MD or geometry opt. at MD =16              
*******************************************************

<Steepest_Descent>  SD_scaling= 3.936928788119
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.076779068732
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.43601   -0.04140    0.00000   dE/da1(a.u.) =   0.05079    0.06593    0.00000
 a2(Ang.) =  -1.25382    2.08887   -0.00000   dE/da2(a.u.) =   0.03181    0.07678    0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72276   dE/da3(a.u.) =   0.00000    0.00000   -0.00045

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     488   Average FNAN= 122.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 123   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 123   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 121   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 121   0
TFNAN=     488   Average FNAN= 122.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 123   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 123   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 121   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 121   0
TFNAN=     488   Average FNAN= 122.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 123   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 123   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 121   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 121   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.603385373583, -0.078232870257,  0.000000000099
B  = -2.369384862775,  3.947383896446, -0.000000000356
C  =  0.000000000102, -0.000000000113, 12.704179429658
reciprocal lattice vectors (bohr^-1)
RA =  1.378972092451,  0.827716707510, -0.000000000004
RB =  0.027329732204,  1.608138485513,  0.000000000014
RC = -0.000000000010,  0.000000000039,  0.494576240990
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    228.496933108753 (Bohr^3)
GridVol     =      0.003238335220 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    228.496933108753 (Bohr^3)
GridVol     =      0.003238335220 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.603385373583, -0.078232870257,  0.000000000099
B  = -2.369384862775,  3.947383896446, -0.000000000356
C  =  0.000000000102, -0.000000000113, 12.704179429658
reciprocal lattice vectors (bohr^-1)
RA =  1.378972092451,  0.827716707510, -0.000000000004
RB =  0.027329732204,  1.608138485513,  0.000000000014
RC = -0.000000000010,  0.000000000039,  0.494576240990
Required cutoff energy (Ryd) for 3D-grids = 503.1131
    Used cutoff energy (Ryd) for 3D-grids = 506.9891, 507.0238, 495.3265
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    228.496933108753 (Bohr^3)
GridVol     =      0.003238335220 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.164406620485, -0.002794031081,  0.000000000004
  gtv_b = -0.084620887956,  0.140977996302, -0.000000000013
  gtv_c =  0.000000000001, -0.000000000001,  0.141157549218
  |gtv_a| =  0.164430360545
  |gtv_b| =  0.164424724782
  |gtv_c| =  0.141157549218
Num. of grids overlapping with atom    1 = 279194
Num. of grids overlapping with atom    2 = 279194
Num. of grids overlapping with atom    3 = 279396
Num. of grids overlapping with atom    4 = 279396

*******************************************************
             SCF calculation at MD =17                
*******************************************************

<MD=17>  Calculation of the overlap matrix
<MD=17>  Calculation of the nonlocal matrix
<MD=17>  Calculation of the VNA projector matrix

******************* MD=17  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068086
<Band_DFT>  DM, time=0.221033
    1    C  MulP   2.0002  2.0002 sum   4.0005
    2    C  MulP   2.0002  2.0002 sum   4.0005
    3    C  MulP   1.9998  1.9998 sum   3.9995
    4    C  MulP   1.9998  1.9998 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.199486606406  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=17  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068241
<Band_DFT>  DM, time=0.221077
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.202224267866  dUele     =   0.002737661460
<DFT>  NormRD =    0.014561684537  Criterion =   0.000000010000

******************* MD=17  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068043
<Band_DFT>  DM, time=0.228189
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.204072821921  dUele     =   0.001848554056
<DFT>  NormRD =    0.009789951478  Criterion =   0.000000010000

******************* MD=17  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.071142
<Band_DFT>  DM, time=0.223808
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208155128488  dUele     =   0.004082306567
<DFT>  NormRD =    0.000461568304  Criterion =   0.000000010000

******************* MD=17  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067606
<Band_DFT>  DM, time=0.226611
    1    C  MulP   2.0003  2.0003 sum   4.0006
    2    C  MulP   2.0003  2.0003 sum   4.0006
    3    C  MulP   1.9997  1.9997 sum   3.9994
    4    C  MulP   1.9997  1.9997 sum   3.9994
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208008019114  dUele     =   0.000147109374
<DFT>  NormRD =    0.000215593974  Criterion =   0.000000010000

******************* MD=17  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.069571
<Band_DFT>  DM, time=0.223704
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208036862648  dUele     =   0.000028843534
<DFT>  NormRD =    0.000092775341  Criterion =   0.000000010000

******************* MD=17  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068622
<Band_DFT>  DM, time=0.221972
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208055667247  dUele     =   0.000018804600
<DFT>  NormRD =    0.000007488354  Criterion =   0.000000010000

******************* MD=17  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068416
<Band_DFT>  DM, time=0.222412
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208059687005  dUele     =   0.000004019757
<DFT>  NormRD =    0.000001369030  Criterion =   0.000000010000

******************* MD=17  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068641
<Band_DFT>  DM, time=0.222660
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208060523731  dUele     =   0.000000836726
<DFT>  NormRD =    0.000000167257  Criterion =   0.000000010000

******************* MD=17  SCF=10 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068503
<Band_DFT>  DM, time=0.225066
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208060631862  dUele     =   0.000000108131
<DFT>  NormRD =    0.000000007066  Criterion =   0.000000010000

******************* MD=17  SCF=11 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068184
<Band_DFT>  DM, time=0.223886
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208060635767  dUele     =   0.000000003905
<DFT>  NormRD =    0.000000001219  Criterion =   0.000000010000
<MD=17>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=17>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       41.82933834

                      Dx                Dy                Dz
 Total            -20.91563858      -36.22426599        0.17933992
 Core              22.71306295       39.33762386      258.32655685
 Electron         -43.62870153      -75.56188985     -258.14721693
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00080723       -0.00061214       -0.00000000 
      -0.00061214       -0.00151230        0.00000000 
      -0.00000000        0.00000000       -0.00001633 

*******************************************************
                Total Energy (Hartree) at MD =17        
*******************************************************

  Uele  =      -7.208060635767

  Ukin  =      17.090971220132
  UH0   =    -499.147001990695
  UH1   =       0.047321375547
  Una   =     -12.126773853661
  Unl   =      -2.237534877078
  Uxc0  =      -3.930358702112
  Uxc1  =      -3.930358702112
  Ucore =     480.871459623351
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.013916213367
  Uch   =       0.000000000000
  Utot  =     -23.376192119996

  UpV   =       0.000000000000
  Enpy  =     -23.376192119996
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =17            
*******************************************************

  DFT in total      =   23.73885

  Set_OLP_Kin       =    0.75090
  Set_Nonlocal      =    1.10029
  Set_ProExpn_VNA   =    3.54199
  Set_Hamiltonian   =    2.80629
  Poisson           =    0.00673
  diagonalization   =    3.37666
  Mixing_DM         =    0.04113
  Force             =    3.90313
  Total_Energy      =    0.87457
  Set_Aden_Grid     =    0.02595
  Set_Orbitals_Grid =    0.52428
  Set_Density_Grid  =    3.06100
  RestartFileDFT    =    0.00956
  Mulliken_Charge   =    0.00105
  FFT(2D)_Density   =    0.00807

The SCF was achieved at MD=  17

*******************************************************
             MD or geometry opt. at MD =17              
*******************************************************

<Steepest_Descent>  SD_scaling= 3.936928788119
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.089050927020
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.50602    0.04919    0.00000   dE/da1(a.u.) =  -0.05891   -0.07622   -0.00000
 a2(Ang.) =  -1.21032    2.19470   -0.00000   dE/da2(a.u.) =  -0.03660   -0.08905    0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72311   dE/da3(a.u.) =  -0.00000    0.00000   -0.00029

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     428   Average FNAN= 107.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 108   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 108   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 106   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 106   0
TFNAN=     464   Average FNAN= 116.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 115   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 115   0
TFNAN=     464   Average FNAN= 116.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 115   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 115   0
TFNAN=     464   Average FNAN= 116.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 115   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 115   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.735685690593,  0.092948720592,  0.000000000134
B  = -2.287181534942,  4.147383896446, -0.000000000370
C  =  0.000000000119, -0.000000000114, 12.704838941429
reciprocal lattice vectors (bohr^-1)
RA =  1.312566942370,  0.723848804191, -0.000000000006
RB = -0.029416475791,  1.498753103674,  0.000000000014
RC = -0.000000000015,  0.000000000036,  0.494550567398
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    252.232942991402 (Bohr^3)
GridVol     =      0.003574729918 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    252.232942991402 (Bohr^3)
GridVol     =      0.003574729918 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.735685690593,  0.092948720592,  0.000000000134
B  = -2.287181534942,  4.147383896446, -0.000000000370
C  =  0.000000000119, -0.000000000114, 12.704838941429
reciprocal lattice vectors (bohr^-1)
RA =  1.312566942370,  0.723848804191, -0.000000000006
RB = -0.029416475791,  1.498753103674,  0.000000000014
RC = -0.000000000015,  0.000000000036,  0.494550567398
Required cutoff energy (Ryd) for 3D-grids = 458.6941
    Used cutoff energy (Ryd) for 3D-grids = 440.3707, 440.4367, 495.2750
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    252.232942991402 (Bohr^3)
GridVol     =      0.003574729918 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.169131631807,  0.003319597164,  0.000000000005
  gtv_b = -0.081685054819,  0.148120853445, -0.000000000013
  gtv_c =  0.000000000001, -0.000000000001,  0.141164877127
  |gtv_a| =  0.169164206034
  |gtv_b| =  0.169151516121
  |gtv_c| =  0.141164877127
Num. of grids overlapping with atom    1 = 253014
Num. of grids overlapping with atom    2 = 253014
Num. of grids overlapping with atom    3 = 253126
Num. of grids overlapping with atom    4 = 253126

*******************************************************
             SCF calculation at MD =18                
*******************************************************

<MD=18>  Calculation of the overlap matrix
<MD=18>  Calculation of the nonlocal matrix
<MD=18>  Calculation of the VNA projector matrix

******************* MD=18  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067287
<Band_DFT>  DM, time=0.225455
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -6.963060000336  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=18  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066599
<Band_DFT>  DM, time=0.213901
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -6.963122899618  dUele     =   0.000062899282
<DFT>  NormRD =    0.000907553345  Criterion =   0.000000010000

******************* MD=18  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067091
<Band_DFT>  DM, time=0.212204
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.963162723553  dUele     =   0.000039823934
<DFT>  NormRD =    0.000610378670  Criterion =   0.000000010000

******************* MD=18  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067466
<Band_DFT>  DM, time=0.214644
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.963226321490  dUele     =   0.000063597937
<DFT>  NormRD =    0.000016925725  Criterion =   0.000000010000

******************* MD=18  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066826
<Band_DFT>  DM, time=0.212668
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.963224550570  dUele     =   0.000001770920
<DFT>  NormRD =    0.000013163546  Criterion =   0.000000010000

******************* MD=18  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067448
<Band_DFT>  DM, time=0.212753
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.963224621050  dUele     =   0.000000070480
<DFT>  NormRD =    0.000001229198  Criterion =   0.000000010000

******************* MD=18  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.069487
<Band_DFT>  DM, time=0.215534
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.963224687761  dUele     =   0.000000066712
<DFT>  NormRD =    0.000000127190  Criterion =   0.000000010000

******************* MD=18  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067146
<Band_DFT>  DM, time=0.215850
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.963224724373  dUele     =   0.000000036612
<DFT>  NormRD =    0.000000018298  Criterion =   0.000000010000

******************* MD=18  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066248
<Band_DFT>  DM, time=0.212587
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.963224717099  dUele     =   0.000000007274
<DFT>  NormRD =    0.000000003084  Criterion =   0.000000010000
<MD=18>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=18>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       45.74897622

                      Dx                Dy                Dz
 Total            -22.87685993      -39.61790398        0.19947306
 Core              24.89391958       43.11142375      258.33996736
 Electron         -47.77077951      -82.72932774     -258.14049430
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00066266        0.00054005        0.00000000 
       0.00054005        0.00128488       -0.00000000 
       0.00000000       -0.00000000       -0.00002237 

*******************************************************
                Total Energy (Hartree) at MD =18        
*******************************************************

  Uele  =      -6.963224717099

  Ukin  =      16.278388606863
  UH0   =    -467.209119339178
  UH1   =       0.067407924161
  Una   =     -11.305559439010
  Unl   =      -2.049160701309
  Uxc0  =      -3.821630688867
  Uxc1  =      -3.821630688867
  Ucore =     448.500130655303
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.013744941043
  Uch   =       0.000000000000
  Utot  =     -23.374918611948

  UpV   =       0.000000000000
  Enpy  =     -23.374918611948
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =18            
*******************************************************

  DFT in total      =   19.84592

  Set_OLP_Kin       =    0.72252
  Set_Nonlocal      =    1.04416
  Set_ProExpn_VNA   =    3.28966
  Set_Hamiltonian   =    1.88522
  Poisson           =    0.00512
  diagonalization   =    2.67425
  Mixing_DM         =    0.03310
  Force             =    3.42769
  Total_Energy      =    0.80139
  Set_Aden_Grid     =    0.02271
  Set_Orbitals_Grid =    0.43769
  Set_Density_Grid  =    2.10403
  RestartFileDFT    =    0.00296
  Mulliken_Charge   =    0.00092
  FFT(2D)_Density   =    0.00687

The SCF was achieved at MD=  18

*******************************************************
             MD or geometry opt. at MD =18              
*******************************************************

<Steepest_Descent>  SD_scaling= 3.936928788119
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.076668524353
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.43615   -0.04164    0.00000   dE/da1(a.u.) =   0.05061    0.06579    0.00000
 a2(Ang.) =  -1.25410    2.08887   -0.00000   dE/da2(a.u.) =   0.03171    0.07667   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72372   dE/da3(a.u.) =   0.00000    0.00000   -0.00044

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     488   Average FNAN= 122.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 123   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 123   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 121   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 121   0
TFNAN=     488   Average FNAN= 122.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 123   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 123   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 121   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 121   0
TFNAN=     488   Average FNAN= 122.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 123   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 123   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 121   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 121   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.603663761068, -0.078679772307,  0.000000000129
B  = -2.369901396439,  3.947383896446, -0.000000000358
C  =  0.000000000113, -0.000000000114, 12.705997715705
reciprocal lattice vectors (bohr^-1)
RA =  1.378972140095,  0.827897181068, -0.000000000005
RB =  0.027485853124,  1.608235792469,  0.000000000014
RC = -0.000000000013,  0.000000000037,  0.494505464881
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    228.529628843095 (Bohr^3)
GridVol     =      0.003238798595 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    228.529628843095 (Bohr^3)
GridVol     =      0.003238798595 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.603663761068, -0.078679772307,  0.000000000129
B  = -2.369901396439,  3.947383896446, -0.000000000358
C  =  0.000000000113, -0.000000000114, 12.705997715705
reciprocal lattice vectors (bohr^-1)
RA =  1.378972140095,  0.827897181068, -0.000000000005
RB =  0.027485853124,  1.608235792469,  0.000000000014
RC = -0.000000000013,  0.000000000037,  0.494505464881
Required cutoff energy (Ryd) for 3D-grids = 503.1064
    Used cutoff energy (Ryd) for 3D-grids = 507.0477, 507.0869, 495.1847
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    228.529628843095 (Bohr^3)
GridVol     =      0.003238798595 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.164416562895, -0.002809991868,  0.000000000005
  gtv_b = -0.084639335587,  0.140977996302, -0.000000000013
  gtv_c =  0.000000000001, -0.000000000001,  0.141177752397
  |gtv_a| =  0.164440573487
  |gtv_b| =  0.164434219583
  |gtv_c| =  0.141177752397
Num. of grids overlapping with atom    1 = 279126
Num. of grids overlapping with atom    2 = 279126
Num. of grids overlapping with atom    3 = 279366
Num. of grids overlapping with atom    4 = 279366

*******************************************************
             SCF calculation at MD =19                
*******************************************************

<MD=19>  Calculation of the overlap matrix
<MD=19>  Calculation of the nonlocal matrix
<MD=19>  Calculation of the VNA projector matrix

******************* MD=19  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067811
<Band_DFT>  DM, time=0.220836
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.207769136645  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=19  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.086607
<Band_DFT>  DM, time=0.224797
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.207859162361  dUele     =   0.000090025716
<DFT>  NormRD =    0.000533526866  Criterion =   0.000000010000

******************* MD=19  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068137
<Band_DFT>  DM, time=0.220876
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.207919680823  dUele     =   0.000060518462
<DFT>  NormRD =    0.000366398459  Criterion =   0.000000010000

******************* MD=19  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.071790
<Band_DFT>  DM, time=0.228149
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208051532578  dUele     =   0.000131851755
<DFT>  NormRD =    0.000013059033  Criterion =   0.000000010000

******************* MD=19  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068446
<Band_DFT>  DM, time=0.225552
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208045753933  dUele     =   0.000005778644
<DFT>  NormRD =    0.000011982595  Criterion =   0.000000010000

******************* MD=19  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068469
<Band_DFT>  DM, time=0.222638
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208046540462  dUele     =   0.000000786528
<DFT>  NormRD =    0.000002567768  Criterion =   0.000000010000

******************* MD=19  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068567
<Band_DFT>  DM, time=0.227920
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208047247201  dUele     =   0.000000706739
<DFT>  NormRD =    0.000000140761  Criterion =   0.000000010000

******************* MD=19  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068882
<Band_DFT>  DM, time=0.222838
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208047318189  dUele     =   0.000000070988
<DFT>  NormRD =    0.000000017830  Criterion =   0.000000010000

******************* MD=19  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068375
<Band_DFT>  DM, time=0.222182
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208047326424  dUele     =   0.000000008235
<DFT>  NormRD =    0.000000002005  Criterion =   0.000000010000
<MD=19>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=19>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       41.82443699

                      Dx                Dy                Dz
 Total            -20.91332637      -36.21994173        0.17924955
 Core              22.71064171       39.33308020      258.36352985
 Electron         -43.62396808      -75.55302193     -258.18428030
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00080567       -0.00061369        0.00000000 
      -0.00061369       -0.00151268       -0.00000000 
       0.00000000       -0.00000000       -0.00001610 

*******************************************************
                Total Energy (Hartree) at MD =19        
*******************************************************

  Uele  =      -7.208047326424

  Ukin  =      17.090850272774
  UH0   =    -499.128033852527
  UH1   =       0.047324909665
  Una   =     -12.126582795077
  Unl   =      -2.237512317107
  Uxc0  =      -3.930335780509
  Uxc1  =      -3.930335780509
  Ucore =     480.852360921617
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.013912977315
  Uch   =       0.000000000000
  Utot  =     -23.376177398990

  UpV   =       0.000000000000
  Enpy  =     -23.376177398990
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =19            
*******************************************************

  DFT in total      =   22.07192

  Set_OLP_Kin       =    0.75518
  Set_Nonlocal      =    1.09817
  Set_ProExpn_VNA   =    3.53281
  Set_Hamiltonian   =    2.26110
  Poisson           =    0.00555
  diagonalization   =    2.78469
  Mixing_DM         =    0.03415
  Force             =    3.93241
  Total_Energy      =    0.82884
  Set_Aden_Grid     =    0.02612
  Set_Orbitals_Grid =    0.54626
  Set_Density_Grid  =    2.49950
  RestartFileDFT    =    0.07664
  Mulliken_Charge   =    0.00093
  FFT(2D)_Density   =    0.00682

The SCF was achieved at MD=  19

*******************************************************
             MD or geometry opt. at MD =19              
*******************************************************

<Steepest_Descent>  SD_scaling= 3.936928788119
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.089096367975
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.50611    0.04903    0.00000   dE/da1(a.u.) =  -0.05889   -0.07633    0.00000
 a2(Ang.) =  -1.21050    2.19470   -0.00000   dE/da2(a.u.) =  -0.03670   -0.08910   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72407   dE/da3(a.u.) =   0.00000   -0.00000   -0.00029

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     428   Average FNAN= 107.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 108   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 108   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 106   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 106   0
TFNAN=     464   Average FNAN= 116.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 115   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 115   0
TFNAN=     464   Average FNAN= 116.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 115   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 115   0
TFNAN=     464   Average FNAN= 116.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 115   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 115   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.735853344846,  0.092661656913,  0.000000000104
B  = -2.287512983236,  4.147383896446, -0.000000000353
C  =  0.000000000104, -0.000000000108, 12.706647614676
reciprocal lattice vectors (bohr^-1)
RA =  1.312562349340,  0.723951167866, -0.000000000005
RB = -0.029325523059,  1.498800918277,  0.000000000013
RC = -0.000000000012,  0.000000000036,  0.494480172719
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    252.269733879568 (Bohr^3)
GridVol     =      0.003575251330 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    252.269733879568 (Bohr^3)
GridVol     =      0.003575251330 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.735853344846,  0.092661656913,  0.000000000104
B  = -2.287512983236,  4.147383896446, -0.000000000353
C  =  0.000000000104, -0.000000000108, 12.706647614676
reciprocal lattice vectors (bohr^-1)
RA =  1.312562349340,  0.723951167866, -0.000000000005
RB = -0.029325523059,  1.498800918277,  0.000000000013
RC = -0.000000000012,  0.000000000036,  0.494480172719
Required cutoff energy (Ryd) for 3D-grids = 458.6651
    Used cutoff energy (Ryd) for 3D-grids = 440.3973, 440.4638, 495.1340
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    252.269733879568 (Bohr^3)
GridVol     =      0.003575251330 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.169137619459,  0.003309344890,  0.000000000004
  gtv_b = -0.081696892258,  0.148120853445, -0.000000000013
  gtv_c =  0.000000000001, -0.000000000001,  0.141184973496
  |gtv_a| =  0.169169991665
  |gtv_b| =  0.169157232863
  |gtv_c| =  0.141184973496
Num. of grids overlapping with atom    1 = 252988
Num. of grids overlapping with atom    2 = 252988
Num. of grids overlapping with atom    3 = 253106
Num. of grids overlapping with atom    4 = 253106

*******************************************************
             SCF calculation at MD =20                
*******************************************************

<MD=20>  Calculation of the overlap matrix
<MD=20>  Calculation of the nonlocal matrix
<MD=20>  Calculation of the VNA projector matrix

******************* MD=20  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067166
<Band_DFT>  DM, time=0.216832
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -6.963341213752  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=20  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066709
<Band_DFT>  DM, time=0.211493
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -6.963362226215  dUele     =   0.000021012463
<DFT>  NormRD =    0.000323407364  Criterion =   0.000000010000

******************* MD=20  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067199
<Band_DFT>  DM, time=0.211579
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.963375373390  dUele     =   0.000013147174
<DFT>  NormRD =    0.000230435573  Criterion =   0.000000010000

******************* MD=20  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068982
<Band_DFT>  DM, time=0.211520
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.963392615308  dUele     =   0.000017241919
<DFT>  NormRD =    0.000008249839  Criterion =   0.000000010000

******************* MD=20  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066800
<Band_DFT>  DM, time=0.211409
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.963392965064  dUele     =   0.000000349756
<DFT>  NormRD =    0.000011816811  Criterion =   0.000000010000

******************* MD=20  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.076017
<Band_DFT>  DM, time=0.212172
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.963393436875  dUele     =   0.000000471811
<DFT>  NormRD =    0.000000301196  Criterion =   0.000000010000

******************* MD=20  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067377
<Band_DFT>  DM, time=0.211759
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.963393332524  dUele     =   0.000000104351
<DFT>  NormRD =    0.000000037129  Criterion =   0.000000010000

******************* MD=20  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066499
<Band_DFT>  DM, time=0.212625
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.963393339880  dUele     =   0.000000007356
<DFT>  NormRD =    0.000000004789  Criterion =   0.000000010000
<MD=20>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=20>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       45.74581446

                      Dx                Dy                Dz
 Total            -22.87529518      -39.61515698        0.19937022
 Core              24.89225428       43.10850518      258.37674489
 Electron         -47.76754946      -82.72366216     -258.17737466
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00066312        0.00053877        0.00000000 
       0.00053877        0.00128386       -0.00000000 
       0.00000000       -0.00000000       -0.00002219 

*******************************************************
                Total Energy (Hartree) at MD =20        
*******************************************************

  Uele  =      -6.963393339880

  Ukin  =      16.278395065740
  UH0   =    -467.190710013745
  UH1   =       0.067406823142
  Una   =     -11.305619392234
  Unl   =      -2.049164079611
  Uxc0  =      -3.821631300026
  Uxc1  =      -3.821631300026
  Ucore =     448.481765100174
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.013742267520
  Uch   =       0.000000000000
  Utot  =     -23.374931364105

  UpV   =       0.000000000000
  Enpy  =     -23.374931364105
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =20            
*******************************************************

  DFT in total      =   19.05223

  Set_OLP_Kin       =    0.72540
  Set_Nonlocal      =    1.04894
  Set_ProExpn_VNA   =    3.29060
  Set_Hamiltonian   =    1.69170
  Poisson           =    0.00480
  diagonalization   =    2.36163
  Mixing_DM         =    0.02989
  Force             =    3.44729
  Total_Energy      =    0.79611
  Set_Aden_Grid     =    0.02298
  Set_Orbitals_Grid =    0.43659
  Set_Density_Grid  =    1.87673
  RestartFileDFT    =    0.00402
  Mulliken_Charge   =    0.00083
  FFT(2D)_Density   =    0.00630

The SCF was achieved at MD=  20

*******************************************************
             MD or geometry opt. at MD =20              
*******************************************************

<Steepest_Descent>  SD_scaling= 3.936928788119
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.076624500926
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.43621   -0.04173    0.00000   dE/da1(a.u.) =   0.05061    0.06571   -0.00000
 a2(Ang.) =  -1.25420    2.08887   -0.00000   dE/da2(a.u.) =   0.03164    0.07662   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72468   dE/da3(a.u.) =   0.00000   -0.00000   -0.00044

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     488   Average FNAN= 122.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 123   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 123   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 121   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 121   0
TFNAN=     488   Average FNAN= 122.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 123   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 123   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 121   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 121   0
TFNAN=     488   Average FNAN= 122.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 123   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 123   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 121   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 121   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.603764867877, -0.078850720878,  0.000000000118
B  = -2.370098859734,  3.947383896446, -0.000000000293
C  =  0.000000000097, -0.000000000093, 12.707797363357
reciprocal lattice vectors (bohr^-1)
RA =  1.378973795694,  0.827967156608, -0.000000000005
RB =  0.027545605068,  1.608273043840,  0.000000000012
RC = -0.000000000012,  0.000000000029,  0.494435434208
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    228.561722830496 (Bohr^3)
GridVol     =      0.003239253441 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    228.561722830496 (Bohr^3)
GridVol     =      0.003239253441 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.603764867877, -0.078850720878,  0.000000000118
B  = -2.370098859734,  3.947383896446, -0.000000000293
C  =  0.000000000097, -0.000000000093, 12.707797363357
reciprocal lattice vectors (bohr^-1)
RA =  1.378973795694,  0.827967156608, -0.000000000005
RB =  0.027545605068,  1.608273043840,  0.000000000012
RC = -0.000000000012,  0.000000000029,  0.494435434208
Required cutoff energy (Ryd) for 3D-grids = 503.0756
    Used cutoff energy (Ryd) for 3D-grids = 507.0713, 507.1110, 495.0445
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    228.561722830496 (Bohr^3)
GridVol     =      0.003239253441 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.164420173853, -0.002816097174,  0.000000000004
  gtv_b = -0.084646387848,  0.140977996302, -0.000000000010
  gtv_c =  0.000000000001, -0.000000000001,  0.141197748482
  |gtv_a| =  0.164444288356
  |gtv_b| =  0.164437849709
  |gtv_c| =  0.141197748482
Num. of grids overlapping with atom    1 = 279086
Num. of grids overlapping with atom    2 = 279086
Num. of grids overlapping with atom    3 = 279316
Num. of grids overlapping with atom    4 = 279316

*******************************************************
             SCF calculation at MD =21                
*******************************************************

<MD=21>  Calculation of the overlap matrix
<MD=21>  Calculation of the nonlocal matrix
<MD=21>  Calculation of the VNA projector matrix

******************* MD=21  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068916
<Band_DFT>  DM, time=0.221796
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.207972199049  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=21  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068881
<Band_DFT>  DM, time=0.221021
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.208019457267  dUele     =   0.000047258218
<DFT>  NormRD =    0.000406758877  Criterion =   0.000000010000

******************* MD=21  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068439
<Band_DFT>  DM, time=0.220918
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208050770165  dUele     =   0.000031312898
<DFT>  NormRD =    0.000281885800  Criterion =   0.000000010000

******************* MD=21  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.069660
<Band_DFT>  DM, time=0.223686
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208114043732  dUele     =   0.000063273567
<DFT>  NormRD =    0.000011016401  Criterion =   0.000000010000

******************* MD=21  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068286
<Band_DFT>  DM, time=0.222160
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208111935542  dUele     =   0.000002108190
<DFT>  NormRD =    0.000013323594  Criterion =   0.000000010000

******************* MD=21  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067766
<Band_DFT>  DM, time=0.221716
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208112215793  dUele     =   0.000000280251
<DFT>  NormRD =    0.000000621557  Criterion =   0.000000010000

******************* MD=21  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068369
<Band_DFT>  DM, time=0.221734
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208112513883  dUele     =   0.000000298090
<DFT>  NormRD =    0.000000037117  Criterion =   0.000000010000

******************* MD=21  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067772
<Band_DFT>  DM, time=0.222706
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208112527195  dUele     =   0.000000013312
<DFT>  NormRD =    0.000000005309  Criterion =   0.000000010000

******************* MD=21  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068204
<Band_DFT>  DM, time=0.220974
    1    C  MulP   2.0003  2.0003 sum   4.0005
    2    C  MulP   2.0003  2.0003 sum   4.0005
    3    C  MulP   1.9997  1.9997 sum   3.9995
    4    C  MulP   1.9997  1.9997 sum   3.9995
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.208112525770  dUele     =   0.000000001426
<DFT>  NormRD =    0.000000000399  Criterion =   0.000000010000
<MD=21>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=21>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       41.82257846

                      Dx                Dy                Dz
 Total            -20.91241490      -36.21832236        0.17915655
 Core              22.70966206       39.33134217      258.40012385
 Electron         -43.62207697      -75.54966453     -258.22096730
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00080503       -0.00061447       -0.00000000 
      -0.00061447       -0.00151294        0.00000000 
      -0.00000000        0.00000000       -0.00001589 

*******************************************************
                Total Energy (Hartree) at MD =21        
*******************************************************

  Uele  =      -7.208112525770

  Ukin  =      17.090822313688
  UH0   =    -499.109335715294
  UH1   =       0.047326089204
  Una   =     -12.126546903460
  Unl   =      -2.237505857603
  Uxc0  =      -3.930328286952
  Uxc1  =      -3.930328286952
  Ucore =     480.833637738150
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.013910116952
  Uch   =       0.000000000000
  Utot  =     -23.376169026171

  UpV   =       0.000000000000
  Enpy  =     -23.376169026171
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =21            
*******************************************************

  DFT in total      =   22.00441

  Set_OLP_Kin       =    0.75695
  Set_Nonlocal      =    1.10989
  Set_ProExpn_VNA   =    3.55233
  Set_Hamiltonian   =    2.30125
  Poisson           =    0.00529
  diagonalization   =    2.74472
  Mixing_DM         =    0.03358
  Force             =    3.92439
  Total_Energy      =    0.83153
  Set_Aden_Grid     =    0.02602
  Set_Orbitals_Grid =    0.53488
  Set_Density_Grid  =    2.48509
  RestartFileDFT    =    0.00574
  Mulliken_Charge   =    0.00095
  FFT(2D)_Density   =    0.00672

The SCF was achieved at MD=  21

*******************************************************
             MD or geometry opt. at MD =21              
*******************************************************

<Steepest_Descent>  SD_scaling= 3.936928788119
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.089128027337
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.50614    0.04898    0.00000   dE/da1(a.u.) =  -0.05889   -0.07639   -0.00000
 a2(Ang.) =  -1.21056    2.19470   -0.00000   dE/da2(a.u.) =  -0.03676   -0.08913    0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72502   dE/da3(a.u.) =  -0.00000    0.00000   -0.00029

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     428   Average FNAN= 107.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 108   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 108   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 106   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 106   0
TFNAN=     464   Average FNAN= 116.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 115   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 115   0
TFNAN=     464   Average FNAN= 116.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 115   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 115   0
TFNAN=     464   Average FNAN= 116.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 115   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 115   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.735909983085,  0.092567558659,  0.000000000138
B  = -2.287621597012,  4.147383896446, -0.000000000325
C  =  0.000000000112, -0.000000000100, 12.708438809803
reciprocal lattice vectors (bohr^-1)
RA =  1.312560385550,  0.723984458719, -0.000000000006
RB = -0.029295699052,  1.498816600666,  0.000000000012
RC = -0.000000000015,  0.000000000030,  0.494410478047
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    252.305672620188 (Bohr^3)
GridVol     =      0.003575760666 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    252.305672620188 (Bohr^3)
GridVol     =      0.003575760666 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.735909983085,  0.092567558659,  0.000000000138
B  = -2.287621597012,  4.147383896446, -0.000000000325
C  =  0.000000000112, -0.000000000100, 12.708438809803
reciprocal lattice vectors (bohr^-1)
RA =  1.312560385550,  0.723984458719, -0.000000000006
RB = -0.029295699052,  1.498816600666,  0.000000000012
RC = -0.000000000015,  0.000000000030,  0.494410478047
Required cutoff energy (Ryd) for 3D-grids = 458.6243
    Used cutoff energy (Ryd) for 3D-grids = 440.4058, 440.4727, 494.9945
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    252.305672620188 (Bohr^3)
GridVol     =      0.003575760666 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.169139642253,  0.003305984238,  0.000000000005
  gtv_b = -0.081700771322,  0.148120853445, -0.000000000012
  gtv_c =  0.000000000001, -0.000000000001,  0.141204875664
  |gtv_a| =  0.169171948364
  |gtv_b| =  0.169159106346
  |gtv_c| =  0.141204875664
Num. of grids overlapping with atom    1 = 252944
Num. of grids overlapping with atom    2 = 252944
Num. of grids overlapping with atom    3 = 253046
Num. of grids overlapping with atom    4 = 253046

*******************************************************
             SCF calculation at MD =22                
*******************************************************

<MD=22>  Calculation of the overlap matrix
<MD=22>  Calculation of the nonlocal matrix
<MD=22>  Calculation of the VNA projector matrix

******************* MD=22  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066428
<Band_DFT>  DM, time=0.211244
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -6.963553145677  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=22  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067031
<Band_DFT>  DM, time=0.211267
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -6.963545971674  dUele     =   0.000007174003
<DFT>  NormRD =    0.000154879420  Criterion =   0.000000010000

******************* MD=22  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066949
<Band_DFT>  DM, time=0.211467
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.963540625311  dUele     =   0.000005346363
<DFT>  NormRD =    0.000109723207  Criterion =   0.000000010000

******************* MD=22  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066449
<Band_DFT>  DM, time=0.212925
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.963523361295  dUele     =   0.000017264016
<DFT>  NormRD =    0.000002948918  Criterion =   0.000000010000

******************* MD=22  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067528
<Band_DFT>  DM, time=0.212662
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.963524437292  dUele     =   0.000001075997
<DFT>  NormRD =    0.000003291124  Criterion =   0.000000010000

******************* MD=22  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066795
<Band_DFT>  DM, time=0.211108
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.963524193086  dUele     =   0.000000244205
<DFT>  NormRD =    0.000001130301  Criterion =   0.000000010000

******************* MD=22  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066371
<Band_DFT>  DM, time=0.210746
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.963523996334  dUele     =   0.000000196752
<DFT>  NormRD =    0.000000032022  Criterion =   0.000000010000

******************* MD=22  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067034
<Band_DFT>  DM, time=0.210406
    1    C  MulP   1.9991  1.9991 sum   3.9981
    2    C  MulP   1.9991  1.9991 sum   3.9981
    3    C  MulP   2.0009  2.0009 sum   4.0019
    4    C  MulP   2.0009  2.0009 sum   4.0019
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -6.963524002942  dUele     =   0.000000006608
<DFT>  NormRD =    0.000000002421  Criterion =   0.000000010000
<MD=22>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=22>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       45.74480250

                      Dx                Dy                Dz
 Total            -22.87480576      -39.61427153        0.19927007
 Core              24.89172586       43.10754848      258.41316701
 Electron         -47.76653161      -82.72182002     -258.21389694
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00066324        0.00053828       -0.00000000 
       0.00053828        0.00128341        0.00000000 
      -0.00000000        0.00000000       -0.00002200 

*******************************************************
                Total Energy (Hartree) at MD =22        
*******************************************************

  Uele  =      -6.963524002942

  Ukin  =      16.278378411436
  UH0   =    -467.172699889517
  UH1   =       0.067407040025
  Una   =     -11.305627554735
  Unl   =      -2.049163080711
  Uxc0  =      -3.821627124458
  Uxc1  =      -3.821627124458
  Ucore =     448.463762418441
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.013739600472
  Uch   =       0.000000000000
  Utot  =     -23.374936504449

  UpV   =       0.000000000000
  Enpy  =     -23.374936504449
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =22            
*******************************************************

  DFT in total      =   18.95398

  Set_OLP_Kin       =    0.72256
  Set_Nonlocal      =    1.05716
  Set_ProExpn_VNA   =    3.30943
  Set_Hamiltonian   =    1.65295
  Poisson           =    0.00476
  diagonalization   =    2.34218
  Mixing_DM         =    0.03071
  Force             =    3.44048
  Total_Energy      =    0.78771
  Set_Aden_Grid     =    0.02344
  Set_Orbitals_Grid =    0.43451
  Set_Density_Grid  =    1.83087
  RestartFileDFT    =    0.00454
  Mulliken_Charge   =    0.00085
  FFT(2D)_Density   =    0.00632

The SCF was achieved at MD=  22

*******************************************************
             MD or geometry opt. at MD =22              
*******************************************************

<Steepest_Descent>  SD_scaling= 0.787385757624
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.076609885306
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.48505    0.02162    0.00000   dE/da1(a.u.) =   0.05061    0.06568   -0.00000
 a2(Ang.) =  -1.22373    2.16278   -0.00000   dE/da2(a.u.) =   0.03162    0.07661    0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72520   dE/da3(a.u.) =  -0.00000    0.00000   -0.00044

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.696063436610,  0.040850445643,  0.000000000158
B  = -2.312515905370,  4.087062363863, -0.000000000327
C  =  0.000000000119, -0.000000000101, 12.708782713659
reciprocal lattice vectors (bohr^-1)
RA =  1.331415428852,  0.753333098878, -0.000000000006
RB = -0.013307581036,  1.529805703396,  0.000000000012
RC = -0.000000000017,  0.000000000030,  0.494397099136
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    245.121554446334 (Bohr^3)
GridVol     =      0.003473944933 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    245.121554446334 (Bohr^3)
GridVol     =      0.003473944933 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.696063436610,  0.040850445643,  0.000000000158
B  = -2.312515905370,  4.087062363863, -0.000000000327
C  =  0.000000000119, -0.000000000101, 12.708782713659
reciprocal lattice vectors (bohr^-1)
RA =  1.331415428852,  0.753333098878, -0.000000000006
RB = -0.013307581036,  1.529805703396,  0.000000000012
RC = -0.000000000017,  0.000000000030,  0.494397099136
Required cutoff energy (Ryd) for 3D-grids = 470.7924
    Used cutoff energy (Ryd) for 3D-grids = 458.6748, 458.7346, 494.9677
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    245.121554446334 (Bohr^3)
GridVol     =      0.003473944933 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.167716551308,  0.001458944487,  0.000000000006
  gtv_b = -0.082589853763,  0.145966512995, -0.000000000012
  gtv_c =  0.000000000001, -0.000000000001,  0.141208696818
  |gtv_a| =  0.167722896772
  |gtv_b| =  0.167711975901
  |gtv_c| =  0.141208696818
Num. of grids overlapping with atom    1 = 260462
Num. of grids overlapping with atom    2 = 260462
Num. of grids overlapping with atom    3 = 260430
Num. of grids overlapping with atom    4 = 260430

*******************************************************
             SCF calculation at MD =23                
*******************************************************

<MD=23>  Calculation of the overlap matrix
<MD=23>  Calculation of the nonlocal matrix
<MD=23>  Calculation of the VNA projector matrix

******************* MD=23  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067473
<Band_DFT>  DM, time=0.213950
    1    C  MulP   1.9993  1.9993 sum   3.9986
    2    C  MulP   1.9993  1.9993 sum   3.9986
    3    C  MulP   2.0007  2.0007 sum   4.0014
    4    C  MulP   2.0007  2.0007 sum   4.0014
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.026864051848  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=23  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067035
<Band_DFT>  DM, time=0.214185
    1    C  MulP   1.9993  1.9993 sum   3.9987
    2    C  MulP   1.9993  1.9993 sum   3.9987
    3    C  MulP   2.0007  2.0007 sum   4.0013
    4    C  MulP   2.0007  2.0007 sum   4.0013
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.029196789986  dUele     =   0.002332738138
<DFT>  NormRD =    0.012804616716  Criterion =   0.000000010000

******************* MD=23  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067152
<Band_DFT>  DM, time=0.214621
    1    C  MulP   1.9993  1.9993 sum   3.9987
    2    C  MulP   1.9993  1.9993 sum   3.9987
    3    C  MulP   2.0007  2.0007 sum   4.0013
    4    C  MulP   2.0007  2.0007 sum   4.0013
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.030775928710  dUele     =   0.001579138724
<DFT>  NormRD =    0.008630279353  Criterion =   0.000000010000

******************* MD=23  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068588
<Band_DFT>  DM, time=0.217129
    1    C  MulP   1.9993  1.9993 sum   3.9987
    2    C  MulP   1.9993  1.9993 sum   3.9987
    3    C  MulP   2.0007  2.0007 sum   4.0013
    4    C  MulP   2.0007  2.0007 sum   4.0013
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.034279391546  dUele     =   0.003503462836
<DFT>  NormRD =    0.000389171330  Criterion =   0.000000010000

******************* MD=23  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066775
<Band_DFT>  DM, time=0.213286
    1    C  MulP   1.9994  1.9994 sum   3.9987
    2    C  MulP   1.9994  1.9994 sum   3.9987
    3    C  MulP   2.0006  2.0006 sum   4.0013
    4    C  MulP   2.0006  2.0006 sum   4.0013
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.034147182515  dUele     =   0.000132209031
<DFT>  NormRD =    0.000176365517  Criterion =   0.000000010000

******************* MD=23  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067661
<Band_DFT>  DM, time=0.215617
    1    C  MulP   1.9993  1.9993 sum   3.9987
    2    C  MulP   1.9993  1.9993 sum   3.9987
    3    C  MulP   2.0007  2.0007 sum   4.0013
    4    C  MulP   2.0007  2.0007 sum   4.0013
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.034174745671  dUele     =   0.000027563156
<DFT>  NormRD =    0.000090919886  Criterion =   0.000000010000

******************* MD=23  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067317
<Band_DFT>  DM, time=0.215782
    1    C  MulP   1.9993  1.9993 sum   3.9987
    2    C  MulP   1.9993  1.9993 sum   3.9987
    3    C  MulP   2.0007  2.0007 sum   4.0013
    4    C  MulP   2.0007  2.0007 sum   4.0013
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.034190278919  dUele     =   0.000015533249
<DFT>  NormRD =    0.000007536657  Criterion =   0.000000010000

******************* MD=23  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.080981
<Band_DFT>  DM, time=0.251856
    1    C  MulP   1.9993  1.9993 sum   3.9987
    2    C  MulP   1.9993  1.9993 sum   3.9987
    3    C  MulP   2.0007  2.0007 sum   4.0013
    4    C  MulP   2.0007  2.0007 sum   4.0013
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.034193809241  dUele     =   0.000003530322
<DFT>  NormRD =    0.000001771801  Criterion =   0.000000010000

******************* MD=23  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067993
<Band_DFT>  DM, time=0.216664
    1    C  MulP   1.9993  1.9993 sum   3.9987
    2    C  MulP   1.9993  1.9993 sum   3.9987
    3    C  MulP   2.0007  2.0007 sum   4.0013
    4    C  MulP   2.0007  2.0007 sum   4.0013
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.034194880012  dUele     =   0.000001070771
<DFT>  NormRD =    0.000000239616  Criterion =   0.000000010000

******************* MD=23  SCF=10 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067293
<Band_DFT>  DM, time=0.215726
    1    C  MulP   1.9993  1.9993 sum   3.9987
    2    C  MulP   1.9993  1.9993 sum   3.9987
    3    C  MulP   2.0007  2.0007 sum   4.0013
    4    C  MulP   2.0007  2.0007 sum   4.0013
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.034195037606  dUele     =   0.000000157594
<DFT>  NormRD =    0.000000002163  Criterion =   0.000000010000

******************* MD=23  SCF=11 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067674
<Band_DFT>  DM, time=0.214875
    1    C  MulP   1.9993  1.9993 sum   3.9987
    2    C  MulP   1.9993  1.9993 sum   3.9987
    3    C  MulP   2.0007  2.0007 sum   4.0013
    4    C  MulP   2.0007  2.0007 sum   4.0013
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.034195038729  dUele     =   0.000000001123
<DFT>  NormRD =    0.000000001131  Criterion =   0.000000010000
<MD=23>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=23>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       44.56326866

                      Dx                Dy                Dz
 Total            -22.28365603      -38.59127047        0.19347037
 Core              24.23350617       41.96845257      258.42015995
 Electron         -46.51716219      -80.55972305     -258.22668958
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00032184        0.00026352        0.00000000 
       0.00026352        0.00062578       -0.00000000 
       0.00000000       -0.00000000       -0.00001962 

*******************************************************
                Total Energy (Hartree) at MD =23        
*******************************************************

  Uele  =      -7.034195038729

  Ukin  =      16.500308400619
  UH0   =    -477.046896455424
  UH1   =       0.060823113398
  Una   =     -11.528794108365
  Unl   =      -2.101853781349
  Uxc0  =      -3.852259766177
  Uxc1  =      -3.852259766177
  Ucore =     458.451723455168
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.013943417950
  Uch   =       0.000000000000
  Utot  =     -23.383152326258

  UpV   =       0.000000000000
  Enpy  =     -23.383152326258
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =23            
*******************************************************

  DFT in total      =   21.95766

  Set_OLP_Kin       =    0.73103
  Set_Nonlocal      =    1.06914
  Set_ProExpn_VNA   =    3.36889
  Set_Hamiltonian   =    2.46194
  Poisson           =    0.00653
  diagonalization   =    3.31914
  Mixing_DM         =    0.04184
  Force             =    3.57715
  Total_Energy      =    0.80384
  Set_Aden_Grid     =    0.02380
  Set_Orbitals_Grid =    0.46197
  Set_Density_Grid  =    2.62016
  RestartFileDFT    =    0.00343
  Mulliken_Charge   =    0.00103
  FFT(2D)_Density   =    0.00839

The SCF was achieved at MD=  23

*******************************************************
             MD or geometry opt. at MD =23              
*******************************************************

<Steepest_Descent>  SD_scaling= 0.787385757624
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.037210231537
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.47486    0.00825    0.00000   dE/da1(a.u.) =   0.02446    0.03208   -0.00000
 a2(Ang.) =  -1.23021    2.14728   -0.00000   dE/da2(a.u.) =   0.01556    0.03721   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72536   dE/da3(a.u.) =   0.00000   -0.00000   -0.00038

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.676802830018,  0.015592253872,  0.000000000158
B  = -2.324767568383,  4.057763557513, -0.000000000308
C  =  0.000000000115, -0.000000000095, 12.709080689748
reciprocal lattice vectors (bohr^-1)
RA =  1.340917502552,  0.768236364102, -0.000000000006
RB = -0.005152573782,  1.545483535911,  0.000000000012
RC = -0.000000000017,  0.000000000028,  0.494385507541
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    241.645484063436 (Bohr^3)
GridVol     =      0.003424680897 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    241.645484063436 (Bohr^3)
GridVol     =      0.003424680897 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.676802830018,  0.015592253872,  0.000000000158
B  = -2.324767568383,  4.057763557513, -0.000000000308
C  =  0.000000000115, -0.000000000095, 12.709080689748
reciprocal lattice vectors (bohr^-1)
RA =  1.340917502552,  0.768236364102, -0.000000000006
RB = -0.005152573782,  1.545483535911,  0.000000000012
RC = -0.000000000017,  0.000000000028,  0.494385507541
Required cutoff energy (Ryd) for 3D-grids = 477.0653
    Used cutoff energy (Ryd) for 3D-grids = 468.0964, 468.1550, 494.9445
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    241.645484063436 (Bohr^3)
GridVol     =      0.003424680897 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.167028672501,  0.000556866210,  0.000000000006
  gtv_b = -0.083027413157,  0.144920127054, -0.000000000011
  gtv_c =  0.000000000001, -0.000000000001,  0.141212007664
  |gtv_a| =  0.167029600782
  |gtv_b| =  0.167019144294
  |gtv_c| =  0.141212007664
Num. of grids overlapping with atom    1 = 264250
Num. of grids overlapping with atom    2 = 264250
Num. of grids overlapping with atom    3 = 264120
Num. of grids overlapping with atom    4 = 264120

*******************************************************
             SCF calculation at MD =24                
*******************************************************

<MD=24>  Calculation of the overlap matrix
<MD=24>  Calculation of the nonlocal matrix
<MD=24>  Calculation of the VNA projector matrix

******************* MD=24  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066734
<Band_DFT>  DM, time=0.232040
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.095472296606  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=24  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067132
<Band_DFT>  DM, time=0.216155
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.087187229848  dUele     =   0.008285066757
<DFT>  NormRD =    0.045497826509  Criterion =   0.000000010000

******************* MD=24  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066957
<Band_DFT>  DM, time=0.213755
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.081584233956  dUele     =   0.005602995892
<DFT>  NormRD =    0.030625413727  Criterion =   0.000000010000

******************* MD=24  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067180
<Band_DFT>  DM, time=0.221149
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.069345931748  dUele     =   0.012238302208
<DFT>  NormRD =    0.001669064370  Criterion =   0.000000010000

******************* MD=24  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.070091
<Band_DFT>  DM, time=0.216161
    1    C  MulP   1.9995  1.9995 sum   3.9989
    2    C  MulP   1.9995  1.9995 sum   3.9989
    3    C  MulP   2.0005  2.0005 sum   4.0011
    4    C  MulP   2.0005  2.0005 sum   4.0011
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.069716523665  dUele     =   0.000370591917
<DFT>  NormRD =    0.000541881180  Criterion =   0.000000010000

******************* MD=24  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067323
<Band_DFT>  DM, time=0.222790
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.069577399937  dUele     =   0.000139123729
<DFT>  NormRD =    0.000295010351  Criterion =   0.000000010000

******************* MD=24  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066965
<Band_DFT>  DM, time=0.233155
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.069526178036  dUele     =   0.000051221901
<DFT>  NormRD =    0.000036022531  Criterion =   0.000000010000

******************* MD=24  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067829
<Band_DFT>  DM, time=0.215871
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.069502019588  dUele     =   0.000024158448
<DFT>  NormRD =    0.000002536115  Criterion =   0.000000010000

******************* MD=24  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.070991
<Band_DFT>  DM, time=0.215047
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.069502144940  dUele     =   0.000000125352
<DFT>  NormRD =    0.000000122550  Criterion =   0.000000010000

******************* MD=24  SCF=10 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067425
<Band_DFT>  DM, time=0.217363
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.069502213828  dUele     =   0.000000068888
<DFT>  NormRD =    0.000000016016  Criterion =   0.000000010000

******************* MD=24  SCF=11 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067593
<Band_DFT>  DM, time=0.225437
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.069502222144  dUele     =   0.000000008317
<DFT>  NormRD =    0.000000004346  Criterion =   0.000000010000
<MD=24>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=24>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.98772744

                      Dx                Dy                Dz
 Total            -21.99579409      -38.09289831        0.19054141
 Core              23.91312120       41.41377206      258.42621899
 Electron         -45.90891529      -79.50667038     -258.23567758
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00012919        0.00010779        0.00000000 
       0.00010779        0.00025380        0.00000000 
       0.00000000        0.00000000       -0.00001863 

*******************************************************
                Total Energy (Hartree) at MD =24        
*******************************************************

  Uele  =      -7.069502222144

  Ukin  =      16.614821386234
  UH0   =    -479.356542062073
  UH1   =       0.057762152531
  Una   =     -11.644331865353
  Unl   =      -2.128607391880
  Uxc0  =      -3.867777052998
  Uxc1  =      -3.867777052998
  Ucore =     460.821471896467
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014015155657
  Uch   =       0.000000000000
  Utot  =     -23.384995145726

  UpV   =       0.000000000000
  Enpy  =     -23.384995145726
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =24            
*******************************************************

  DFT in total      =   22.30375

  Set_OLP_Kin       =    0.80428
  Set_Nonlocal      =    1.05916
  Set_ProExpn_VNA   =    3.36712
  Set_Hamiltonian   =    2.53110
  Poisson           =    0.00632
  diagonalization   =    3.33768
  Mixing_DM         =    0.04093
  Force             =    3.63063
  Total_Energy      =    0.80483
  Set_Aden_Grid     =    0.02452
  Set_Orbitals_Grid =    0.50147
  Set_Density_Grid  =    2.71592
  RestartFileDFT    =    0.00279
  Mulliken_Charge   =    0.00107
  FFT(2D)_Density   =    0.00835

The SCF was achieved at MD=  24

*******************************************************
             MD or geometry opt. at MD =24              
*******************************************************

<Steepest_Descent>  SD_scaling= 0.787385757624
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.015064053108
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.47075    0.00281    0.00000   dE/da1(a.u.) =   0.00985    0.01306    0.00000
 a2(Ang.) =  -1.23287    2.14100   -0.00000   dE/da2(a.u.) =   0.00638    0.01506    0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72550   dE/da3(a.u.) =   0.00000    0.00000   -0.00035

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.669049253128,  0.005310887529,  0.000000000148
B  = -2.329792120845,  4.045902336643, -0.000000000320
C  =  0.000000000114, -0.000000000100, 12.709359557103
reciprocal lattice vectors (bohr^-1)
RA =  1.344828932517,  0.774406199202, -0.000000000006
RB = -0.001765300942,  1.551958500354,  0.000000000012
RC = -0.000000000016,  0.000000000030,  0.494374659789
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    240.243632631062 (Bohr^3)
GridVol     =      0.003404813388 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    240.243632631062 (Bohr^3)
GridVol     =      0.003404813388 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.669049253128,  0.005310887529,  0.000000000148
B  = -2.329792120845,  4.045902336643, -0.000000000320
C  =  0.000000000114, -0.000000000100, 12.709359557103
reciprocal lattice vectors (bohr^-1)
RA =  1.344828932517,  0.774406199202, -0.000000000006
RB = -0.001765300942,  1.551958500354,  0.000000000012
RC = -0.000000000016,  0.000000000030,  0.494374659789
Required cutoff energy (Ryd) for 3D-grids = 479.6750
    Used cutoff energy (Ryd) for 3D-grids = 472.0209, 472.0813, 494.9228
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    240.243632631062 (Bohr^3)
GridVol     =      0.003404813388 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166751759040,  0.000189674555,  0.000000000005
  gtv_b = -0.083206861459,  0.144496512023, -0.000000000011
  gtv_c =  0.000000000001, -0.000000000001,  0.141215106190
  |gtv_a| =  0.166751866914
  |gtv_b| =  0.166741188015
  |gtv_c| =  0.141215106190
Num. of grids overlapping with atom    1 = 265696
Num. of grids overlapping with atom    2 = 265696
Num. of grids overlapping with atom    3 = 265662
Num. of grids overlapping with atom    4 = 265662

*******************************************************
             SCF calculation at MD =25                
*******************************************************

<MD=25>  Calculation of the overlap matrix
<MD=25>  Calculation of the nonlocal matrix
<MD=25>  Calculation of the VNA projector matrix

******************* MD=25  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067304
<Band_DFT>  DM, time=0.212876
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.083027111593  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=25  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.069513
<Band_DFT>  DM, time=0.219131
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.083331556392  dUele     =   0.000304444799
<DFT>  NormRD =    0.001705665399  Criterion =   0.000000010000

******************* MD=25  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067814
<Band_DFT>  DM, time=0.217568
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.083537363220  dUele     =   0.000205806828
<DFT>  NormRD =    0.001145931350  Criterion =   0.000000010000

******************* MD=25  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.089853
<Band_DFT>  DM, time=0.260470
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.083992087275  dUele     =   0.000454724055
<DFT>  NormRD =    0.000049946462  Criterion =   0.000000010000

******************* MD=25  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066407
<Band_DFT>  DM, time=0.213929
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.083972625457  dUele     =   0.000019461818
<DFT>  NormRD =    0.000013804877  Criterion =   0.000000010000

******************* MD=25  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067171
<Band_DFT>  DM, time=0.221328
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.083979716472  dUele     =   0.000007091015
<DFT>  NormRD =    0.000002302735  Criterion =   0.000000010000

******************* MD=25  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066482
<Band_DFT>  DM, time=0.218484
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.083980648486  dUele     =   0.000000932014
<DFT>  NormRD =    0.000000765149  Criterion =   0.000000010000

******************* MD=25  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066496
<Band_DFT>  DM, time=0.214381
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.083981015266  dUele     =   0.000000366781
<DFT>  NormRD =    0.000000395580  Criterion =   0.000000010000

******************* MD=25  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067452
<Band_DFT>  DM, time=0.215983
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.083981117467  dUele     =   0.000000102200
<DFT>  NormRD =    0.000000049987  Criterion =   0.000000010000

******************* MD=25  SCF=10 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068094
<Band_DFT>  DM, time=0.221249
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.083981150772  dUele     =   0.000000033305
<DFT>  NormRD =    0.000000002064  Criterion =   0.000000010000

******************* MD=25  SCF=11 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068270
<Band_DFT>  DM, time=0.221703
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.083981150645  dUele     =   0.000000000126
<DFT>  NormRD =    0.000000000645  Criterion =   0.000000010000
<MD=25>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=25>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.75423823

                      Dx                Dy                Dz
 Total            -21.87909568      -37.89066753        0.18933885
 Core              23.78320608       41.18864858      258.43188947
 Electron         -45.66230176      -79.07931611     -258.24255062
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00004599        0.00003945        0.00000000 
       0.00003945        0.00009176       -0.00000000 
       0.00000000       -0.00000000       -0.00001829 

*******************************************************
                Total Energy (Hartree) at MD =25        
*******************************************************

  Uele  =      -7.083981150645

  Ukin  =      16.662507295607
  UH0   =    -480.297061001385
  UH1   =       0.056552839532
  Una   =     -11.692520463731
  Unl   =      -2.139665572381
  Uxc0  =      -3.874183825960
  Uxc1  =      -3.874183825960
  Ucore =     461.787297663939
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014036148415
  Uch   =       0.000000000000
  Utot  =     -23.385293038754

  UpV   =       0.000000000000
  Enpy  =     -23.385293038754
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =25            
*******************************************************

  DFT in total      =   22.35923

  Set_OLP_Kin       =    0.73004
  Set_Nonlocal      =    1.05829
  Set_ProExpn_VNA   =    3.37470
  Set_Hamiltonian   =    2.55142
  Poisson           =    0.00664
  diagonalization   =    3.36255
  Mixing_DM         =    0.04196
  Force             =    3.64841
  Total_Energy      =    0.80976
  Set_Aden_Grid     =    0.02422
  Set_Orbitals_Grid =    0.47830
  Set_Density_Grid  =    2.75683
  RestartFileDFT    =    0.00278
  Mulliken_Charge   =    0.00107
  FFT(2D)_Density   =    0.00850

The SCF was achieved at MD=  25

*******************************************************
             MD or geometry opt. at MD =25              
*******************************************************

<Steepest_Descent>  SD_scaling= 1.968464394059
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.005442324413
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46707   -0.00213    0.00000   dE/da1(a.u.) =   0.00353    0.00475    0.00000
 a2(Ang.) =  -1.23531    2.13533   -0.00000   dE/da2(a.u.) =   0.00234    0.00544   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72586   dE/da3(a.u.) =   0.00000   -0.00000   -0.00035

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.662095171947, -0.004030446621,  0.000000000111
B  = -2.334394086364,  4.035189314815, -0.000000000313
C  =  0.000000000099, -0.000000000097, 12.710039985542
reciprocal lattice vectors (bohr^-1)
RA =  1.348391453369,  0.780056842263, -0.000000000005
RB =  0.001346806644,  1.557877163672,  0.000000000012
RC = -0.000000000012,  0.000000000032,  0.494348193580
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.987237370008 (Bohr^3)
GridVol     =      0.003387007332 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.987237370008 (Bohr^3)
GridVol     =      0.003387007332 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.662095171947, -0.004030446621,  0.000000000111
B  = -2.334394086364,  4.035189314815, -0.000000000313
C  =  0.000000000099, -0.000000000097, 12.710039985542
reciprocal lattice vectors (bohr^-1)
RA =  1.348391453369,  0.780056842263, -0.000000000005
RB =  0.001346806644,  1.557877163672,  0.000000000012
RC = -0.000000000012,  0.000000000032,  0.494348193580
Required cutoff energy (Ryd) for 3D-grids = 482.0605
    Used cutoff energy (Ryd) for 3D-grids = 475.6230, 475.6887, 494.8698
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    238.987237370008 (Bohr^3)
GridVol     =      0.003387007332 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166503398998, -0.000143944522,  0.000000000004
  gtv_b = -0.083371217370,  0.144113904101, -0.000000000011
  gtv_c =  0.000000000001, -0.000000000001,  0.141222666506
  |gtv_a| =  0.166503461219
  |gtv_b| =  0.166491973503
  |gtv_c| =  0.141222666506
Num. of grids overlapping with atom    1 = 266992
Num. of grids overlapping with atom    2 = 266992
Num. of grids overlapping with atom    3 = 267028
Num. of grids overlapping with atom    4 = 267028

*******************************************************
             SCF calculation at MD =26                
*******************************************************

<MD=26>  Calculation of the overlap matrix
<MD=26>  Calculation of the nonlocal matrix
<MD=26>  Calculation of the VNA projector matrix

******************* MD=26  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067314
<Band_DFT>  DM, time=0.220493
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.096514709575  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=26  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067408
<Band_DFT>  DM, time=0.214898
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.096726221290  dUele     =   0.000211511715
<DFT>  NormRD =    0.001215899535  Criterion =   0.000000010000

******************* MD=26  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.070707
<Band_DFT>  DM, time=0.215379
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.096869122674  dUele     =   0.000142901384
<DFT>  NormRD =    0.000816589663  Criterion =   0.000000010000

******************* MD=26  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067348
<Band_DFT>  DM, time=0.215585
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.097187960504  dUele     =   0.000318837830
<DFT>  NormRD =    0.000030829619  Criterion =   0.000000010000

******************* MD=26  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067289
<Band_DFT>  DM, time=0.219186
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.097172891185  dUele     =   0.000015069319
<DFT>  NormRD =    0.000018284742  Criterion =   0.000000010000

******************* MD=26  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067253
<Band_DFT>  DM, time=0.215891
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.097174902634  dUele     =   0.000002011449
<DFT>  NormRD =    0.000009428685  Criterion =   0.000000010000

******************* MD=26  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067594
<Band_DFT>  DM, time=0.218892
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.097176245638  dUele     =   0.000001343003
<DFT>  NormRD =    0.000000591228  Criterion =   0.000000010000

******************* MD=26  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067396
<Band_DFT>  DM, time=0.216986
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.097176485017  dUele     =   0.000000239379
<DFT>  NormRD =    0.000000110968  Criterion =   0.000000010000

******************* MD=26  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.069014
<Band_DFT>  DM, time=0.215537
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.097176556847  dUele     =   0.000000071831
<DFT>  NormRD =    0.000000004049  Criterion =   0.000000010000

******************* MD=26  SCF=10 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067354
<Band_DFT>  DM, time=0.219147
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.097176558802  dUele     =   0.000000001954
<DFT>  NormRD =    0.000000004146  Criterion =   0.000000010000
<MD=26>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=26>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.54309595

                      Dx                Dy                Dz
 Total            -21.77369529      -37.70771767        0.18821744
 Core              23.66571585       40.98475613      258.44572529
 Electron         -45.43941114      -78.69247381     -258.25750785
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00003110       -0.00002607       -0.00000000 
      -0.00002607       -0.00006106        0.00000000 
      -0.00000000        0.00000000       -0.00001794 

*******************************************************
                Total Energy (Hartree) at MD =26        
*******************************************************

  Uele  =      -7.097176558802

  Ukin  =      16.706265419066
  UH0   =    -481.145315902702
  UH1   =       0.055476771217
  Una   =     -11.736783398761
  Unl   =      -2.149775501795
  Uxc0  =      -3.880033208409
  Uxc1  =      -3.880033208409
  Ucore =     462.658925797656
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014049720995
  Uch   =       0.000000000000
  Utot  =     -23.385322953131

  UpV   =       0.000000000000
  Enpy  =     -23.385322953131
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =26            
*******************************************************

  DFT in total      =   21.59084

  Set_OLP_Kin       =    0.73103
  Set_Nonlocal      =    1.08075
  Set_ProExpn_VNA   =    3.39079
  Set_Hamiltonian   =    2.36071
  Poisson           =    0.00613
  diagonalization   =    2.99710
  Mixing_DM         =    0.03806
  Force             =    3.65837
  Total_Energy      =    0.79693
  Set_Aden_Grid     =    0.02439
  Set_Orbitals_Grid =    0.50602
  Set_Density_Grid  =    2.52065
  RestartFileDFT    =    0.00296
  Mulliken_Charge   =    0.00096
  FFT(2D)_Density   =    0.00774

The SCF was achieved at MD=  26

*******************************************************
             MD or geometry opt. at MD =26              
*******************************************************

<Steepest_Descent>  SD_scaling= 1.968464394059
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.003619266685
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46954    0.00115    0.00000   dE/da1(a.u.) =  -0.00237   -0.00315   -0.00000
 a2(Ang.) =  -1.23370    2.13910   -0.00000   dE/da2(a.u.) =  -0.00155   -0.00362    0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72622   dE/da3(a.u.) =  -0.00000    0.00000   -0.00034

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.666757584494,  0.002167406473,  0.000000000115
B  = -2.331350209112,  4.042313712417, -0.000000000323
C  =  0.000000000103, -0.000000000101, 12.710703994737
reciprocal lattice vectors (bohr^-1)
RA =  1.346010083107,  0.776293259743, -0.000000000005
RB = -0.000721703256,  1.553937475176,  0.000000000012
RC = -0.000000000012,  0.000000000032,  0.494322368752
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.845279306538 (Bohr^3)
GridVol     =      0.003399167791 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.845279306538 (Bohr^3)
GridVol     =      0.003399167791 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.666757584494,  0.002167406473,  0.000000000115
B  = -2.331350209112,  4.042313712417, -0.000000000323
C  =  0.000000000103, -0.000000000101, 12.710703994737
reciprocal lattice vectors (bohr^-1)
RA =  1.346010083107,  0.776293259743, -0.000000000005
RB = -0.000721703256,  1.553937475176,  0.000000000012
RC = -0.000000000012,  0.000000000032,  0.494322368752
Required cutoff energy (Ryd) for 3D-grids = 480.4403
    Used cutoff energy (Ryd) for 3D-grids = 473.2174, 473.2856, 494.8181
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.845279306538 (Bohr^3)
GridVol     =      0.003399167791 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166669913732,  0.000077407374,  0.000000000004
  gtv_b = -0.083262507468,  0.144368346872, -0.000000000012
  gtv_c =  0.000000000001, -0.000000000001,  0.141230044386
  |gtv_a| =  0.166669931707
  |gtv_b| =  0.166657927290
  |gtv_c| =  0.141230044386
Num. of grids overlapping with atom    1 = 266166
Num. of grids overlapping with atom    2 = 266166
Num. of grids overlapping with atom    3 = 266110
Num. of grids overlapping with atom    4 = 266110

*******************************************************
             SCF calculation at MD =27                
*******************************************************

<MD=27>  Calculation of the overlap matrix
<MD=27>  Calculation of the nonlocal matrix
<MD=27>  Calculation of the VNA projector matrix

******************* MD=27  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068311
<Band_DFT>  DM, time=0.214961
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.087945691310  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=27  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067770
<Band_DFT>  DM, time=0.215936
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.088098670316  dUele     =   0.000152979007
<DFT>  NormRD =    0.000947338452  Criterion =   0.000000010000

******************* MD=27  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067105
<Band_DFT>  DM, time=0.215729
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.088202105098  dUele     =   0.000103434782
<DFT>  NormRD =    0.000635463195  Criterion =   0.000000010000

******************* MD=27  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066794
<Band_DFT>  DM, time=0.217067
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.088433820557  dUele     =   0.000231715458
<DFT>  NormRD =    0.000024143351  Criterion =   0.000000010000

******************* MD=27  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067841
<Band_DFT>  DM, time=0.214347
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.088422658260  dUele     =   0.000011162297
<DFT>  NormRD =    0.000017437693  Criterion =   0.000000010000

******************* MD=27  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067088
<Band_DFT>  DM, time=0.215694
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.088423884492  dUele     =   0.000001226232
<DFT>  NormRD =    0.000007148847  Criterion =   0.000000010000

******************* MD=27  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067636
<Band_DFT>  DM, time=0.215102
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.088425094909  dUele     =   0.000001210417
<DFT>  NormRD =    0.000000435749  Criterion =   0.000000010000

******************* MD=27  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.069135
<Band_DFT>  DM, time=0.216326
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.088425269880  dUele     =   0.000000174970
<DFT>  NormRD =    0.000000074385  Criterion =   0.000000010000

******************* MD=27  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067932
<Band_DFT>  DM, time=0.217934
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.088425318064  dUele     =   0.000000048185
<DFT>  NormRD =    0.000000001913  Criterion =   0.000000010000

******************* MD=27  SCF=10 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067982
<Band_DFT>  DM, time=0.215313
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.088425318633  dUele     =   0.000000000568
<DFT>  NormRD =    0.000000002668  Criterion =   0.000000010000
<MD=27>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=27>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.68413682

                      Dx                Dy                Dz
 Total            -21.84433287      -37.82979310        0.18890537
 Core              23.74406563       41.12020333      258.45922724
 Electron         -45.58839850      -78.94999643     -258.27032188
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00002250        0.00001489       -0.00000000 
       0.00001489        0.00003974        0.00000000 
      -0.00000000        0.00000000       -0.00001810 

*******************************************************
                Total Energy (Hartree) at MD =27        
*******************************************************

  Uele  =      -7.088425318633

  Ukin  =      16.677007155764
  UH0   =    -480.568324296289
  UH1   =       0.056192184582
  Una   =     -11.707182965749
  Unl   =      -2.143021969279
  Uxc0  =      -3.876123864401
  Uxc1  =      -3.876123864401
  Ucore =     462.066282760467
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014039535225
  Uch   =       0.000000000000
  Utot  =     -23.385334394531

  UpV   =       0.000000000000
  Enpy  =     -23.385334394531
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =27            
*******************************************************

  DFT in total      =   21.61928

  Set_OLP_Kin       =    0.73126
  Set_Nonlocal      =    1.06126
  Set_ProExpn_VNA   =    3.44438
  Set_Hamiltonian   =    2.35601
  Poisson           =    0.00558
  diagonalization   =    2.98286
  Mixing_DM         =    0.03747
  Force             =    3.66495
  Total_Energy      =    0.80420
  Set_Aden_Grid     =    0.02430
  Set_Orbitals_Grid =    0.48217
  Set_Density_Grid  =    2.53122
  RestartFileDFT    =    0.01483
  Mulliken_Charge   =    0.00095
  FFT(2D)_Density   =    0.00781

The SCF was achieved at MD=  27

*******************************************************
             MD or geometry opt. at MD =27              
*******************************************************

<Steepest_Descent>  SD_scaling= 1.968464394059
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.002356686821
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46788   -0.00088    0.00000   dE/da1(a.u.) =   0.00160    0.00194   -0.00000
 a2(Ang.) =  -1.23462    2.13665   -0.00000   dE/da2(a.u.) =   0.00088    0.00236    0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72657   dE/da3(a.u.) =  -0.00000    0.00000   -0.00034

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.663613764352, -0.001656246198,  0.000000000119
B  = -2.333087329714,  4.037674658321, -0.000000000331
C  =  0.000000000105, -0.000000000103, 12.711376159302
reciprocal lattice vectors (bohr^-1)
RA =  1.347554765927,  0.778656830114, -0.000000000005
RB =  0.000552764313,  1.556458973643,  0.000000000013
RC = -0.000000000013,  0.000000000033,  0.494296229491
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.308065892722 (Bohr^3)
GridVol     =      0.003391554222 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.308065892722 (Bohr^3)
GridVol     =      0.003391554222 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.663613764352, -0.001656246198,  0.000000000119
B  = -2.333087329714,  4.037674658321, -0.000000000331
C  =  0.000000000105, -0.000000000103, 12.711376159302
reciprocal lattice vectors (bohr^-1)
RA =  1.347554765927,  0.778656830114, -0.000000000005
RB =  0.000552764313,  1.556458973643,  0.000000000013
RC = -0.000000000013,  0.000000000033,  0.494296229491
Required cutoff energy (Ryd) for 3D-grids = 481.4472
    Used cutoff energy (Ryd) for 3D-grids = 474.7532, 474.8227, 494.7657
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.308065892722 (Bohr^3)
GridVol     =      0.003391554222 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166557634441, -0.000059151650,  0.000000000004
  gtv_b = -0.083324547490,  0.144202666369, -0.000000000012
  gtv_c =  0.000000000001, -0.000000000001,  0.141237512881
  |gtv_a| =  0.166557644945
  |gtv_b| =  0.166545456864
  |gtv_c| =  0.141237512881
Num. of grids overlapping with atom    1 = 266662
Num. of grids overlapping with atom    2 = 266662
Num. of grids overlapping with atom    3 = 266722
Num. of grids overlapping with atom    4 = 266722

*******************************************************
             SCF calculation at MD =28                
*******************************************************

<MD=28>  Calculation of the overlap matrix
<MD=28>  Calculation of the nonlocal matrix
<MD=28>  Calculation of the VNA projector matrix

******************* MD=28  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067931
<Band_DFT>  DM, time=0.216553
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.094277531247  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=28  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.078176
<Band_DFT>  DM, time=0.215327
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.094246034024  dUele     =   0.000031497223
<DFT>  NormRD =    0.000254280527  Criterion =   0.000000010000

******************* MD=28  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067292
<Band_DFT>  DM, time=0.218461
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.094224636532  dUele     =   0.000021397493
<DFT>  NormRD =    0.000172365759  Criterion =   0.000000010000

******************* MD=28  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066966
<Band_DFT>  DM, time=0.214431
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.094175556232  dUele     =   0.000049080299
<DFT>  NormRD =    0.000007262795  Criterion =   0.000000010000

******************* MD=28  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066823
<Band_DFT>  DM, time=0.214471
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.094178227380  dUele     =   0.000002671148
<DFT>  NormRD =    0.000009366068  Criterion =   0.000000010000

******************* MD=28  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067058
<Band_DFT>  DM, time=0.215086
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.094177864293  dUele     =   0.000000363087
<DFT>  NormRD =    0.000001685110  Criterion =   0.000000010000

******************* MD=28  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.069527
<Band_DFT>  DM, time=0.216324
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.094177325099  dUele     =   0.000000539194
<DFT>  NormRD =    0.000000118859  Criterion =   0.000000010000

******************* MD=28  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066718
<Band_DFT>  DM, time=0.218539
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.094177274354  dUele     =   0.000000050745
<DFT>  NormRD =    0.000000021195  Criterion =   0.000000010000

******************* MD=28  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.072861
<Band_DFT>  DM, time=0.271882
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.094177260635  dUele     =   0.000000013718
<DFT>  NormRD =    0.000000000611  Criterion =   0.000000010000

******************* MD=28  SCF=10 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067451
<Band_DFT>  DM, time=0.215738
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.094177260786  dUele     =   0.000000000151
<DFT>  NormRD =    0.000000000848  Criterion =   0.000000010000
<MD=28>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=28>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.59497653

                      Dx                Dy                Dz
 Total            -21.79979261      -37.75255657        0.18839810
 Core              23.69444115       41.03416307      258.47289503
 Electron         -45.49423376      -78.78671964     -258.28449692
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00001206       -0.00001184       -0.00000000 
      -0.00001184       -0.00002570       -0.00000000 
      -0.00000000       -0.00000000       -0.00001789 

*******************************************************
                Total Energy (Hartree) at MD =28        
*******************************************************

  Uele  =      -7.094177260786

  Ukin  =      16.695994842459
  UH0   =    -480.932003152308
  UH1   =       0.055726213477
  Una   =     -11.726402187408
  Unl   =      -2.147406701672
  Uxc0  =      -3.878660750929
  Uxc1  =      -3.878660750929
  Ucore =     462.440118138854
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014044768987
  Uch   =       0.000000000000
  Utot  =     -23.385339117442

  UpV   =       0.000000000000
  Enpy  =     -23.385339117442
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =28            
*******************************************************

  DFT in total      =   21.66606

  Set_OLP_Kin       =    0.73033
  Set_Nonlocal      =    1.06067
  Set_ProExpn_VNA   =    3.44024
  Set_Hamiltonian   =    2.36429
  Poisson           =    0.00558
  diagonalization   =    3.05478
  Mixing_DM         =    0.03768
  Force             =    3.63444
  Total_Energy      =    0.80745
  Set_Aden_Grid     =    0.02455
  Set_Orbitals_Grid =    0.49186
  Set_Density_Grid  =    2.53311
  RestartFileDFT    =    0.00259
  Mulliken_Charge   =    0.00101
  FFT(2D)_Density   =    0.00778

The SCF was achieved at MD=  28

*******************************************************
             MD or geometry opt. at MD =28              
*******************************************************

<Steepest_Descent>  SD_scaling= 1.968464394059
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.001523677749
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46889    0.00055    0.00000   dE/da1(a.u.) =  -0.00097   -0.00137   -0.00000
 a2(Ang.) =  -1.23389    2.13823   -0.00000   dE/da2(a.u.) =  -0.00070   -0.00152   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72692   dE/da3(a.u.) =  -0.00000   -0.00000   -0.00034

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.665523291578,  0.001039876664,  0.000000000148
B  = -2.331705545051,  4.040673963718, -0.000000000289
C  =  0.000000000108, -0.000000000090, 12.712039262268
reciprocal lattice vectors (bohr^-1)
RA =  1.346553620777,  0.777040308738, -0.000000000006
RB = -0.000346538647,  1.554784508106,  0.000000000011
RC = -0.000000000016,  0.000000000026,  0.494270445327
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.676388015352 (Bohr^3)
GridVol     =      0.003396774207 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.676388015352 (Bohr^3)
GridVol     =      0.003396774207 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.665523291578,  0.001039876664,  0.000000000148
B  = -2.331705545051,  4.040673963718, -0.000000000289
C  =  0.000000000108, -0.000000000090, 12.712039262268
reciprocal lattice vectors (bohr^-1)
RA =  1.346553620777,  0.777040308738, -0.000000000006
RB = -0.000346538647,  1.554784508106,  0.000000000011
RC = -0.000000000016,  0.000000000026,  0.494270445327
Required cutoff energy (Ryd) for 3D-grids = 480.7491
    Used cutoff energy (Ryd) for 3D-grids = 473.7317, 473.8016, 494.7141
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.676388015352 (Bohr^3)
GridVol     =      0.003396774207 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166625831842,  0.000037138452,  0.000000000005
  gtv_b = -0.083275198038,  0.144309784418, -0.000000000010
  gtv_c =  0.000000000001, -0.000000000001,  0.141244880692
  |gtv_a| =  0.166625835981
  |gtv_b| =  0.166613542328
  |gtv_c| =  0.141244880692
Num. of grids overlapping with atom    1 = 266402
Num. of grids overlapping with atom    2 = 266402
Num. of grids overlapping with atom    3 = 266288
Num. of grids overlapping with atom    4 = 266288

*******************************************************
             SCF calculation at MD =29                
*******************************************************

<MD=29>  Calculation of the overlap matrix
<MD=29>  Calculation of the nonlocal matrix
<MD=29>  Calculation of the VNA projector matrix

******************* MD=29  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066527
<Band_DFT>  DM, time=0.221016
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.090537976548  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=29  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.070592
<Band_DFT>  DM, time=0.214793
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.090531539336  dUele     =   0.000006437212
<DFT>  NormRD =    0.000154163643  Criterion =   0.000000010000

******************* MD=29  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067367
<Band_DFT>  DM, time=0.218628
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090527024348  dUele     =   0.000004514989
<DFT>  NormRD =    0.000106242645  Criterion =   0.000000010000

******************* MD=29  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066999
<Band_DFT>  DM, time=0.214098
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090515225732  dUele     =   0.000011798616
<DFT>  NormRD =    0.000004184118  Criterion =   0.000000010000

******************* MD=29  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067357
<Band_DFT>  DM, time=0.214803
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090515859465  dUele     =   0.000000633733
<DFT>  NormRD =    0.000006390695  Criterion =   0.000000010000

******************* MD=29  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067757
<Band_DFT>  DM, time=0.214798
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090515768838  dUele     =   0.000000090627
<DFT>  NormRD =    0.000000385168  Criterion =   0.000000010000

******************* MD=29  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.080738
<Band_DFT>  DM, time=0.220735
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090515591247  dUele     =   0.000000177591
<DFT>  NormRD =    0.000000019192  Criterion =   0.000000010000

******************* MD=29  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067051
<Band_DFT>  DM, time=0.215451
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.090515587893  dUele     =   0.000000003355
<DFT>  NormRD =    0.000000003355  Criterion =   0.000000010000
<MD=29>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=29>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.65524136

                      Dx                Dy                Dz
 Total            -21.82995249      -37.80473089        0.18866714
 Core              23.72790388       41.09206844      258.48637855
 Electron         -45.55785637      -78.89679933     -258.29771141
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00001005        0.00000609       -0.00000000 
       0.00000609        0.00001709       -0.00000000 
      -0.00000000       -0.00000000       -0.00001792 

*******************************************************
                Total Energy (Hartree) at MD =29        
*******************************************************

  Uele  =      -7.090515587893

  Ukin  =      16.683681607927
  UH0   =    -480.685316129250
  UH1   =       0.056027668814
  Una   =     -11.713946073412
  Unl   =      -2.144564646304
  Uxc0  =      -3.877014716414
  Uxc1  =      -3.877014716414
  Ucore =     462.186845281019
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014039831454
  Uch   =       0.000000000000
  Utot  =     -23.385341555487

  UpV   =       0.000000000000
  Enpy  =     -23.385341555487
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =29            
*******************************************************

  DFT in total      =   20.16911

  Set_OLP_Kin       =    0.74536
  Set_Nonlocal      =    1.08050
  Set_ProExpn_VNA   =    3.40792
  Set_Hamiltonian   =    1.92598
  Poisson           =    0.00474
  diagonalization   =    2.40367
  Mixing_DM         =    0.03058
  Force             =    3.65718
  Total_Energy      =    0.80829
  Set_Aden_Grid     =    0.02435
  Set_Orbitals_Grid =    0.48295
  Set_Density_Grid  =    2.06679
  RestartFileDFT    =    0.00844
  Mulliken_Charge   =    0.00084
  FFT(2D)_Density   =    0.00678

The SCF was achieved at MD=  29

*******************************************************
             MD or geometry opt. at MD =29              
*******************************************************

<Steepest_Descent>  SD_scaling= 4.921160985149
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.001013458176
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46707   -0.00158    0.00000   dE/da1(a.u.) =   0.00070    0.00082   -0.00000
 a2(Ang.) =  -1.23483    2.13559   -0.00000   dE/da2(a.u.) =   0.00036    0.00101   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72780   dE/da3(a.u.) =  -0.00000   -0.00000   -0.00034

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.662094163610, -0.002992276214,  0.000000000166
B  = -2.333482330432,  4.035686572880, -0.000000000278
C  =  0.000000000113, -0.000000000086, 12.713701892666
reciprocal lattice vectors (bohr^-1)
RA =  1.348217717702,  0.779555638184, -0.000000000007
RB =  0.000999641507,  1.557484170156,  0.000000000011
RC = -0.000000000018,  0.000000000024,  0.494205807264
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.116360626457 (Bohr^3)
GridVol     =      0.003388837310 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.116360626457 (Bohr^3)
GridVol     =      0.003388837310 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.662094163610, -0.002992276214,  0.000000000166
B  = -2.333482330432,  4.035686572880, -0.000000000278
C  =  0.000000000113, -0.000000000086, 12.713701892666
reciprocal lattice vectors (bohr^-1)
RA =  1.348217717702,  0.779555638184, -0.000000000007
RB =  0.000999641507,  1.557484170156,  0.000000000011
RC = -0.000000000018,  0.000000000024,  0.494205807264
Required cutoff energy (Ryd) for 3D-grids = 481.8038
    Used cutoff energy (Ryd) for 3D-grids = 475.3780, 475.4486, 494.5847
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.116360626457 (Bohr^3)
GridVol     =      0.003388837310 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166503362986, -0.000106867008,  0.000000000006
  gtv_b = -0.083338654658,  0.144131663317, -0.000000000010
  gtv_c =  0.000000000001, -0.000000000001,  0.141263354363
  |gtv_a| =  0.166503397281
  |gtv_b| =  0.166491043996
  |gtv_c| =  0.141263354363
Num. of grids overlapping with atom    1 = 266856
Num. of grids overlapping with atom    2 = 266856
Num. of grids overlapping with atom    3 = 266910
Num. of grids overlapping with atom    4 = 266910

*******************************************************
             SCF calculation at MD =30                
*******************************************************

<MD=30>  Calculation of the overlap matrix
<MD=30>  Calculation of the nonlocal matrix
<MD=30>  Calculation of the VNA projector matrix

******************* MD=30  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068103
<Band_DFT>  DM, time=0.217167
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.096764071944  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=30  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066972
<Band_DFT>  DM, time=0.215299
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.096767617095  dUele     =   0.000003545151
<DFT>  NormRD =    0.000289148422  Criterion =   0.000000010000

******************* MD=30  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067003
<Band_DFT>  DM, time=0.215024
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.096769499467  dUele     =   0.000001882372
<DFT>  NormRD =    0.000203293629  Criterion =   0.000000010000

******************* MD=30  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068446
<Band_DFT>  DM, time=0.222682
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.096768121847  dUele     =   0.000001377621
<DFT>  NormRD =    0.000009036721  Criterion =   0.000000010000

******************* MD=30  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067927
<Band_DFT>  DM, time=0.217393
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.096768412965  dUele     =   0.000000291118
<DFT>  NormRD =    0.000012536366  Criterion =   0.000000010000

******************* MD=30  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.076526
<Band_DFT>  DM, time=0.246352
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.096768534459  dUele     =   0.000000121494
<DFT>  NormRD =    0.000000224147  Criterion =   0.000000010000

******************* MD=30  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067228
<Band_DFT>  DM, time=0.214766
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.096768411385  dUele     =   0.000000123073
<DFT>  NormRD =    0.000000048380  Criterion =   0.000000010000

******************* MD=30  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067192
<Band_DFT>  DM, time=0.224092
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.096768435251  dUele     =   0.000000023866
<DFT>  NormRD =    0.000000001675  Criterion =   0.000000010000

******************* MD=30  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067397
<Band_DFT>  DM, time=0.216482
    1    C  MulP   1.9996  1.9996 sum   3.9992
    2    C  MulP   1.9996  1.9996 sum   3.9992
    3    C  MulP   2.0004  2.0004 sum   4.0008
    4    C  MulP   2.0004  2.0004 sum   4.0008
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.096768434729  dUele     =   0.000000000523
<DFT>  NormRD =    0.000000000233  Criterion =   0.000000010000
<MD=30>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=30>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.56018030

                      Dx                Dy                Dz
 Total            -21.78243722      -37.72239873        0.18807028
 Core              23.67497540       41.00036681      258.52018645
 Electron         -45.45741262      -78.72276554     -258.33211617
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00002780       -0.00002213        0.00000000 
      -0.00002213       -0.00005334        0.00000000 
       0.00000000        0.00000000       -0.00001761 

*******************************************************
                Total Energy (Hartree) at MD =30        
*******************************************************

  Uele  =      -7.096768434729

  Ukin  =      16.704148921589
  UH0   =    -481.067034020200
  UH1   =       0.055527897129
  Una   =     -11.734677312028
  Unl   =      -2.149288933843
  Uxc0  =      -3.879746326677
  Uxc1  =      -3.879746326677
  Ucore =     462.579530134577
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014043655229
  Uch   =       0.000000000000
  Utot  =     -23.385329621359

  UpV   =       0.000000000000
  Enpy  =     -23.385329621359
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =30            
*******************************************************

  DFT in total      =   20.84713

  Set_OLP_Kin       =    0.73042
  Set_Nonlocal      =    1.05910
  Set_ProExpn_VNA   =    3.38482
  Set_Hamiltonian   =    2.12098
  Poisson           =    0.00553
  diagonalization   =    2.74028
  Mixing_DM         =    0.03402
  Force             =    3.63698
  Total_Energy      =    0.84004
  Set_Aden_Grid     =    0.02435
  Set_Orbitals_Grid =    0.48411
  Set_Density_Grid  =    2.30549
  RestartFileDFT    =    0.00824
  Mulliken_Charge   =    0.00094
  FFT(2D)_Density   =    0.00722

The SCF was achieved at MD=  30

*******************************************************
             MD or geometry opt. at MD =30              
*******************************************************

<Steepest_Descent>  SD_scaling= 4.921160985149
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.003162671309
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.47250    0.00549    0.00000   dE/da1(a.u.) =  -0.00208   -0.00272    0.00000
 a2(Ang.) =  -1.23141    2.14383   -0.00000   dE/da2(a.u.) =  -0.00131   -0.00316    0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72866   dE/da3(a.u.) =   0.00000    0.00000   -0.00033

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.672343617380,  0.010383731455,  0.000000000109
B  = -2.327021837817,  4.051250587534, -0.000000000348
C  =  0.000000000105, -0.000000000108, 12.715331656116
reciprocal lattice vectors (bohr^-1)
RA =  1.343046528792,  0.771440456268, -0.000000000005
RB = -0.003442352969,  1.548947600516,  0.000000000013
RC = -0.000000000012,  0.000000000036,  0.494142463375
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    240.993655383186 (Bohr^3)
GridVol     =      0.003415442962 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    240.993655383186 (Bohr^3)
GridVol     =      0.003415442962 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.672343617380,  0.010383731455,  0.000000000109
B  = -2.327021837817,  4.051250587534, -0.000000000348
C  =  0.000000000105, -0.000000000108, 12.715331656116
reciprocal lattice vectors (bohr^-1)
RA =  1.343046528792,  0.771440456268, -0.000000000005
RB = -0.003442352969,  1.548947600516,  0.000000000013
RC = -0.000000000012,  0.000000000036,  0.494142463375
Required cutoff energy (Ryd) for 3D-grids = 478.2981
    Used cutoff energy (Ryd) for 3D-grids = 470.1833, 470.2531, 494.4580
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    240.993655383186 (Bohr^3)
GridVol     =      0.003415442962 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166869414906,  0.000370847552,  0.000000000004
  gtv_b = -0.083107922779,  0.144687520983, -0.000000000012
  gtv_c =  0.000000000001, -0.000000000001,  0.141281462846
  |gtv_a| =  0.166869826988
  |gtv_b| =  0.166857440820
  |gtv_c| =  0.141281462846
Num. of grids overlapping with atom    1 = 264986
Num. of grids overlapping with atom    2 = 264986
Num. of grids overlapping with atom    3 = 264804
Num. of grids overlapping with atom    4 = 264804

*******************************************************
             SCF calculation at MD =31                
*******************************************************

<MD=31>  Calculation of the overlap matrix
<MD=31>  Calculation of the nonlocal matrix
<MD=31>  Calculation of the VNA projector matrix

******************* MD=31  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068414
<Band_DFT>  DM, time=0.259743
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.077724072102  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=31  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066737
<Band_DFT>  DM, time=0.215817
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.077725538654  dUele     =   0.000001466553
<DFT>  NormRD =    0.000572088857  Criterion =   0.000000010000

******************* MD=31  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067003
<Band_DFT>  DM, time=0.216030
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.077725342583  dUele     =   0.000000196071
<DFT>  NormRD =    0.000407712540  Criterion =   0.000000010000

******************* MD=31  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067385
<Band_DFT>  DM, time=0.218002
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.077711916973  dUele     =   0.000013425610
<DFT>  NormRD =    0.000020629672  Criterion =   0.000000010000

******************* MD=31  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068931
<Band_DFT>  DM, time=0.215695
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.077712741485  dUele     =   0.000000824511
<DFT>  NormRD =    0.000017211937  Criterion =   0.000000010000

******************* MD=31  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067118
<Band_DFT>  DM, time=0.214111
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.077713339230  dUele     =   0.000000597746
<DFT>  NormRD =    0.000000577440  Criterion =   0.000000010000

******************* MD=31  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067716
<Band_DFT>  DM, time=0.217607
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.077713062624  dUele     =   0.000000276606
<DFT>  NormRD =    0.000000082968  Criterion =   0.000000010000

******************* MD=31  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067527
<Band_DFT>  DM, time=0.219344
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.077713098680  dUele     =   0.000000036056
<DFT>  NormRD =    0.000000007886  Criterion =   0.000000010000

******************* MD=31  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067270
<Band_DFT>  DM, time=0.214577
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.077713095890  dUele     =   0.000000002790
<DFT>  NormRD =    0.000000002237  Criterion =   0.000000010000
<MD=31>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=31>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.86578496

                      Dx                Dy                Dz
 Total            -21.93525908      -37.98704474        0.18955419
 Core              23.84486525       41.29459977      258.55332603
 Electron         -45.78012433      -79.28164451     -258.36377184
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00008622        0.00006780        0.00000000 
       0.00006780        0.00016440       -0.00000000 
       0.00000000       -0.00000000       -0.00001788 

*******************************************************
                Total Energy (Hartree) at MD =31        
*******************************************************

  Uele  =      -7.077713095890

  Ukin  =      16.640666493664
  UH0   =    -479.808260107602
  UH1   =       0.057100668212
  Una   =     -11.670450020910
  Unl   =      -2.134618232110
  Uxc0  =      -3.871245627495
  Uxc1  =      -3.871245627495
  Ucore =     461.286862848233
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014018047090
  Uch   =       0.000000000000
  Utot  =     -23.385207652591

  UpV   =       0.000000000000
  Enpy  =     -23.385207652591
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =31            
*******************************************************

  DFT in total      =   20.90412

  Set_OLP_Kin       =    0.72976
  Set_Nonlocal      =    1.06715
  Set_ProExpn_VNA   =    3.38923
  Set_Hamiltonian   =    2.16479
  Poisson           =    0.00538
  diagonalization   =    2.73021
  Mixing_DM         =    0.03398
  Force             =    3.62894
  Total_Energy      =    0.80965
  Set_Aden_Grid     =    0.02428
  Set_Orbitals_Grid =    0.47610
  Set_Density_Grid  =    2.29095
  RestartFileDFT    =    0.01499
  Mulliken_Charge   =    0.00088
  FFT(2D)_Density   =    0.00720

The SCF was achieved at MD=  31

*******************************************************
             MD or geometry opt. at MD =31              
*******************************************************

<Steepest_Descent>  SD_scaling= 0.984232197030
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.009757880718
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46914    0.00114    0.00000   dE/da1(a.u.) =   0.00645    0.00836   -0.00000
 a2(Ang.) =  -1.23350    2.13875   -0.00000   dE/da2(a.u.) =   0.00402    0.00976   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72884   dE/da3(a.u.) =   0.00000   -0.00000   -0.00034

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.665997911493,  0.002158738186,  0.000000000115
B  = -2.330975021459,  4.041646567157, -0.000000000329
C  =  0.000000000103, -0.000000000103, 12.715665211943
reciprocal lattice vectors (bohr^-1)
RA =  1.346230609395,  0.776423636130, -0.000000000005
RB = -0.000719053330,  1.554195575356,  0.000000000013
RC = -0.000000000012,  0.000000000033,  0.494129501088
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.859997677341 (Bohr^3)
GridVol     =      0.003399376384 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.859997677341 (Bohr^3)
GridVol     =      0.003399376384 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.665997911493,  0.002158738186,  0.000000000115
B  = -2.330975021459,  4.041646567157, -0.000000000329
C  =  0.000000000103, -0.000000000103, 12.715665211943
reciprocal lattice vectors (bohr^-1)
RA =  1.346230609395,  0.776423636130, -0.000000000005
RB = -0.000719053330,  1.554195575356,  0.000000000013
RC = -0.000000000012,  0.000000000033,  0.494129501088
Required cutoff energy (Ryd) for 3D-grids = 480.4161
    Used cutoff energy (Ryd) for 3D-grids = 473.3734, 473.4428, 494.4320
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.859997677341 (Bohr^3)
GridVol     =      0.003399376384 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166642782553,  0.000077097792,  0.000000000004
  gtv_b = -0.083249107909,  0.144344520256, -0.000000000012
  gtv_c =  0.000000000001, -0.000000000001,  0.141285169022
  |gtv_a| =  0.166642800388
  |gtv_b| =  0.166630592916
  |gtv_c| =  0.141285169022
Num. of grids overlapping with atom    1 = 266182
Num. of grids overlapping with atom    2 = 266182
Num. of grids overlapping with atom    3 = 266098
Num. of grids overlapping with atom    4 = 266098

*******************************************************
             SCF calculation at MD =32                
*******************************************************

<MD=32>  Calculation of the overlap matrix
<MD=32>  Calculation of the nonlocal matrix
<MD=32>  Calculation of the VNA projector matrix

******************* MD=32  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067645
<Band_DFT>  DM, time=0.215110
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.089401300241  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=32  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067485
<Band_DFT>  DM, time=0.218496
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.089445142584  dUele     =   0.000043842343
<DFT>  NormRD =    0.000360264626  Criterion =   0.000000010000

******************* MD=32  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067650
<Band_DFT>  DM, time=0.246818
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089474229917  dUele     =   0.000029087332
<DFT>  NormRD =    0.000249441514  Criterion =   0.000000010000

******************* MD=32  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067148
<Band_DFT>  DM, time=0.219942
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089533022522  dUele     =   0.000058792606
<DFT>  NormRD =    0.000006942404  Criterion =   0.000000010000

******************* MD=32  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067050
<Band_DFT>  DM, time=0.215544
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089530751073  dUele     =   0.000002271449
<DFT>  NormRD =    0.000010277180  Criterion =   0.000000010000

******************* MD=32  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067204
<Band_DFT>  DM, time=0.215986
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089531239580  dUele     =   0.000000488507
<DFT>  NormRD =    0.000000700949  Criterion =   0.000000010000

******************* MD=32  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066368
<Band_DFT>  DM, time=0.214530
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089531532141  dUele     =   0.000000292561
<DFT>  NormRD =    0.000000048907  Criterion =   0.000000010000

******************* MD=32  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066956
<Band_DFT>  DM, time=0.223781
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089531555880  dUele     =   0.000000023739
<DFT>  NormRD =    0.000000007459  Criterion =   0.000000010000

******************* MD=32  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067435
<Band_DFT>  DM, time=0.215717
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.089531553555  dUele     =   0.000000002326
<DFT>  NormRD =    0.000000000905  Criterion =   0.000000010000
<MD=32>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=32>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.67752133

                      Dx                Dy                Dz
 Total            -21.84108696      -37.82402982        0.18857022
 Core              23.74015653       41.11333235      258.56010855
 Electron         -45.58124348      -78.93736216     -258.37153833
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00001644        0.00001302        0.00000000 
       0.00001302        0.00003149       -0.00000000 
       0.00000000       -0.00000000       -0.00001757 

*******************************************************
                Total Energy (Hartree) at MD =32        
*******************************************************

  Uele  =      -7.089531553555

  Ukin  =      16.679671741997
  UH0   =    -480.570513736316
  UH1   =       0.056126445863
  Una   =     -11.709917852486
  Unl   =      -2.143640927588
  Uxc0  =      -3.876473599578
  Uxc1  =      -3.876473599578
  Ucore =     462.069915300859
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014033009808
  Uch   =       0.000000000000
  Utot  =     -23.385339236635

  UpV   =       0.000000000000
  Enpy  =     -23.385339236635
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =32            
*******************************************************

  DFT in total      =   21.00228

  Set_OLP_Kin       =    0.74253
  Set_Nonlocal      =    1.07217
  Set_ProExpn_VNA   =    3.38784
  Set_Hamiltonian   =    2.08509
  Poisson           =    0.00525
  diagonalization   =    2.72238
  Mixing_DM         =    0.03370
  Force             =    3.62626
  Total_Energy      =    0.82573
  Set_Aden_Grid     =    0.02440
  Set_Orbitals_Grid =    0.48558
  Set_Density_Grid  =    2.30042
  RestartFileDFT    =    0.00284
  Mulliken_Charge   =    0.00096
  FFT(2D)_Density   =    0.00709

The SCF was achieved at MD=  32

*******************************************************
             MD or geometry opt. at MD =32              
*******************************************************

<Steepest_Descent>  SD_scaling= 0.984232197030
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.001868244859
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46850    0.00031    0.00000   dE/da1(a.u.) =   0.00123    0.00160   -0.00000
 a2(Ang.) =  -1.23390    2.13777   -0.00000   dE/da2(a.u.) =   0.00077    0.00187   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72901   dE/da3(a.u.) =   0.00000   -0.00000   -0.00033

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664786743920,  0.000581451943,  0.000000000116
B  = -2.331734819156,  4.039807780414, -0.000000000319
C  =  0.000000000102, -0.000000000100, 12.715991417429
reciprocal lattice vectors (bohr^-1)
RA =  1.346842554862,  0.777383442924, -0.000000000005
RB = -0.000193851852,  1.555205999287,  0.000000000012
RC = -0.000000000012,  0.000000000032,  0.494116825100
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.648086599662 (Bohr^3)
GridVol     =      0.003396373109 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.648086599662 (Bohr^3)
GridVol     =      0.003396373109 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664786743920,  0.000581451943,  0.000000000116
B  = -2.331734819156,  4.039807780414, -0.000000000319
C  =  0.000000000102, -0.000000000100, 12.715991417429
reciprocal lattice vectors (bohr^-1)
RA =  1.346842554862,  0.777383442924, -0.000000000005
RB = -0.000193851852,  1.555205999287,  0.000000000012
RC = -0.000000000012,  0.000000000032,  0.494116825100
Required cutoff energy (Ryd) for 3D-grids = 480.8180
    Used cutoff energy (Ryd) for 3D-grids = 473.9887, 474.0585, 494.4067
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.648086599662 (Bohr^3)
GridVol     =      0.003396373109 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166599526569,  0.000020766141,  0.000000000004
  gtv_b = -0.083276243541,  0.144278849300, -0.000000000011
  gtv_c =  0.000000000001, -0.000000000001,  0.141288793527
  |gtv_a| =  0.166599527863
  |gtv_b| =  0.166587271704
  |gtv_c| =  0.141288793527
Num. of grids overlapping with atom    1 = 266406
Num. of grids overlapping with atom    2 = 266406
Num. of grids overlapping with atom    3 = 266330
Num. of grids overlapping with atom    4 = 266330

*******************************************************
             SCF calculation at MD =33                
*******************************************************

<MD=33>  Calculation of the overlap matrix
<MD=33>  Calculation of the nonlocal matrix
<MD=33>  Calculation of the VNA projector matrix

******************* MD=33  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.070221
<Band_DFT>  DM, time=0.214973
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.091840025848  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=33  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.069123
<Band_DFT>  DM, time=0.216094
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.091832439518  dUele     =   0.000007586330
<DFT>  NormRD =    0.000049423196  Criterion =   0.000000010000

******************* MD=33  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067235
<Band_DFT>  DM, time=0.213266
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091827308606  dUele     =   0.000005130911
<DFT>  NormRD =    0.000033279452  Criterion =   0.000000010000

******************* MD=33  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066909
<Band_DFT>  DM, time=0.217231
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091815681427  dUele     =   0.000011627179
<DFT>  NormRD =    0.000001206576  Criterion =   0.000000010000

******************* MD=33  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.069921
<Band_DFT>  DM, time=0.214549
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091816354869  dUele     =   0.000000673441
<DFT>  NormRD =    0.000001225655  Criterion =   0.000000010000

******************* MD=33  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067778
<Band_DFT>  DM, time=0.214836
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091816299931  dUele     =   0.000000054937
<DFT>  NormRD =    0.000000376440  Criterion =   0.000000010000

******************* MD=33  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067507
<Band_DFT>  DM, time=0.213844
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091816228552  dUele     =   0.000000071380
<DFT>  NormRD =    0.000000013746  Criterion =   0.000000010000

******************* MD=33  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067670
<Band_DFT>  DM, time=0.218048
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091816224108  dUele     =   0.000000004444
<DFT>  NormRD =    0.000000000397  Criterion =   0.000000010000
<MD=33>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=33>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.64146404

                      Dx                Dy                Dz
 Total            -21.82306660      -37.79279913        0.18836613
 Core              23.72011774       41.07860116      258.56674161
 Electron         -45.54318434      -78.87140030     -258.37837547
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00000284        0.00000233       -0.00000000 
       0.00000233        0.00000555        0.00000000 
      -0.00000000        0.00000000       -0.00001748 

*******************************************************
                Total Energy (Hartree) at MD =33        
*******************************************************

  Uele  =      -7.091816224108

  Ukin  =      16.687192227661
  UH0   =    -480.714007162343
  UH1   =       0.055941504067
  Una   =     -11.717532289077
  Unl   =      -2.145377760280
  Uxc0  =      -3.877478834747
  Uxc1  =      -3.877478834747
  Ucore =     462.217432088768
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014035059800
  Uch   =       0.000000000000
  Utot  =     -23.385344120499

  UpV   =       0.000000000000
  Enpy  =     -23.385344120499
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =33            
*******************************************************

  DFT in total      =   19.81232

  Set_OLP_Kin       =    0.73535
  Set_Nonlocal      =    1.05382
  Set_ProExpn_VNA   =    3.39306
  Set_Hamiltonian   =    1.78820
  Poisson           =    0.00455
  diagonalization   =    2.38500
  Mixing_DM         =    0.03055
  Force             =    3.64464
  Total_Energy      =    0.80345
  Set_Aden_Grid     =    0.02409
  Set_Orbitals_Grid =    0.48042
  Set_Density_Grid  =    1.97880
  RestartFileDFT    =    0.00281
  Mulliken_Charge   =    0.00083
  FFT(2D)_Density   =    0.00646

The SCF was achieved at MD=  33

*******************************************************
             MD or geometry opt. at MD =33              
*******************************************************

<Steepest_Descent>  SD_scaling= 2.460580492574
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000329465617
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46822   -0.00006    0.00000   dE/da1(a.u.) =   0.00022    0.00028    0.00000
 a2(Ang.) =  -1.23408    2.13735   -0.00000   dE/da2(a.u.) =   0.00014    0.00033    0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72944   dE/da3(a.u.) =  -0.00000    0.00000   -0.00033

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664257611505, -0.000117422444,  0.000000000109
B  = -2.332074425100,  4.038998147364, -0.000000000363
C  =  0.000000000108, -0.000000000113, 12.716802094100
reciprocal lattice vectors (bohr^-1)
RA =  1.347111837004,  0.777807997975, -0.000000000004
RB =  0.000039163465,  1.555652270699,  0.000000000014
RC = -0.000000000012,  0.000000000038,  0.494085325909
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.567434812995 (Bohr^3)
GridVol     =      0.003395230085 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.567434812995 (Bohr^3)
GridVol     =      0.003395230085 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664257611505, -0.000117422444,  0.000000000109
B  = -2.332074425100,  4.038998147364, -0.000000000363
C  =  0.000000000108, -0.000000000113, 12.716802094100
reciprocal lattice vectors (bohr^-1)
RA =  1.347111837004,  0.777807997975, -0.000000000004
RB =  0.000039163465,  1.555652270699,  0.000000000014
RC = -0.000000000012,  0.000000000038,  0.494085325909
Required cutoff energy (Ryd) for 3D-grids = 480.9782
    Used cutoff energy (Ryd) for 3D-grids = 474.2603, 474.3306, 494.3436
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.567434812995 (Bohr^3)
GridVol     =      0.003395230085 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166580628982, -0.000004193659,  0.000000000004
  gtv_b = -0.083288372325,  0.144249933834, -0.000000000013
  gtv_c =  0.000000000001, -0.000000000001,  0.141297801046
  |gtv_a| =  0.166580629035
  |gtv_b| =  0.166568293429
  |gtv_c| =  0.141297801046
Num. of grids overlapping with atom    1 = 266480
Num. of grids overlapping with atom    2 = 266480
Num. of grids overlapping with atom    3 = 266394
Num. of grids overlapping with atom    4 = 266394

*******************************************************
             SCF calculation at MD =34                
*******************************************************

<MD=34>  Calculation of the overlap matrix
<MD=34>  Calculation of the nonlocal matrix
<MD=34>  Calculation of the VNA projector matrix

******************* MD=34  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067924
<Band_DFT>  DM, time=0.221192
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.092835189308  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=34  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067512
<Band_DFT>  DM, time=0.215529
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.092843435461  dUele     =   0.000008246153
<DFT>  NormRD =    0.000085832238  Criterion =   0.000000010000

******************* MD=34  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067508
<Band_DFT>  DM, time=0.214338
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092849043745  dUele     =   0.000005608284
<DFT>  NormRD =    0.000059602413  Criterion =   0.000000010000

******************* MD=34  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066864
<Band_DFT>  DM, time=0.217127
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092861653893  dUele     =   0.000012610147
<DFT>  NormRD =    0.000001129582  Criterion =   0.000000010000

******************* MD=34  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067340
<Band_DFT>  DM, time=0.216357
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092861191421  dUele     =   0.000000462472
<DFT>  NormRD =    0.000001009503  Criterion =   0.000000010000

******************* MD=34  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067305
<Band_DFT>  DM, time=0.214855
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092861280569  dUele     =   0.000000089148
<DFT>  NormRD =    0.000000365155  Criterion =   0.000000010000

******************* MD=34  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067046
<Band_DFT>  DM, time=0.213738
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092861327782  dUele     =   0.000000047212
<DFT>  NormRD =    0.000000009283  Criterion =   0.000000010000

******************* MD=34  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067184
<Band_DFT>  DM, time=0.217685
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092861323005  dUele     =   0.000000004777
<DFT>  NormRD =    0.000000001150  Criterion =   0.000000010000
<MD=34>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=34>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.62556382

                      Dx                Dy                Dz
 Total            -21.81513216      -37.77902054        0.18824037
 Core              23.71128529       41.06326418      258.58322589
 Electron         -45.52641745      -78.84228471     -258.39498552
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00000314       -0.00000244        0.00000000 
      -0.00000244       -0.00000596        0.00000000 
       0.00000000        0.00000000       -0.00001737 

*******************************************************
                Total Energy (Hartree) at MD =34        
*******************************************************

  Uele  =      -7.092861323005

  Ukin  =      16.690500256742
  UH0   =    -480.770317668887
  UH1   =       0.055860452497
  Una   =     -11.720887578774
  Unl   =      -2.146141828174
  Uxc0  =      -3.877919875363
  Uxc1  =      -3.877919875363
  Ucore =     462.275516687028
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014034911330
  Uch   =       0.000000000000
  Utot  =     -23.385344341624

  UpV   =       0.000000000000
  Enpy  =     -23.385344341624
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =34            
*******************************************************

  DFT in total      =   19.83128

  Set_OLP_Kin       =    0.73385
  Set_Nonlocal      =    1.05180
  Set_ProExpn_VNA   =    3.42756
  Set_Hamiltonian   =    1.75534
  Poisson           =    0.00467
  diagonalization   =    2.38574
  Mixing_DM         =    0.03092
  Force             =    3.64277
  Total_Energy      =    0.81562
  Set_Aden_Grid     =    0.02414
  Set_Orbitals_Grid =    0.48737
  Set_Density_Grid  =    1.97274
  RestartFileDFT    =    0.00280
  Mulliken_Charge   =    0.00085
  FFT(2D)_Density   =    0.00673

The SCF was achieved at MD=  34

*******************************************************
             MD or geometry opt. at MD =34              
*******************************************************

<Steepest_Descent>  SD_scaling= 2.460580492574
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000353376919
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46852    0.00033    0.00000   dE/da1(a.u.) =  -0.00023   -0.00030    0.00000
 a2(Ang.) =  -1.23389    2.13781   -0.00000   dE/da2(a.u.) =  -0.00014   -0.00035    0.00000
 a3(Ang.) =   0.00000   -0.00000    6.72987   dE/da3(a.u.) =   0.00000    0.00000   -0.00033

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664832690392,  0.000625141218,  0.000000000096
B  = -2.331718938872,  4.039867659718, -0.000000000382
C  =  0.000000000106, -0.000000000119, 12.717607327460
reciprocal lattice vectors (bohr^-1)
RA =  1.346822012205,  0.777354769430, -0.000000000004
RB = -0.000208411271,  1.555174545275,  0.000000000015
RC = -0.000000000010,  0.000000000041,  0.494054042195
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.685748746528 (Bohr^3)
GridVol     =      0.003396906870 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.685748746528 (Bohr^3)
GridVol     =      0.003396906870 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664832690392,  0.000625141218,  0.000000000096
B  = -2.331718938872,  4.039867659718, -0.000000000382
C  =  0.000000000106, -0.000000000119, 12.717607327460
reciprocal lattice vectors (bohr^-1)
RA =  1.346822012205,  0.777354769430, -0.000000000004
RB = -0.000208411271,  1.555174545275,  0.000000000015
RC = -0.000000000010,  0.000000000041,  0.494054042195
Required cutoff energy (Ryd) for 3D-grids = 480.7632
    Used cutoff energy (Ryd) for 3D-grids = 473.9692, 474.0393, 494.2810
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.685748746528 (Bohr^3)
GridVol     =      0.003396906870 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166601167514,  0.000022326472,  0.000000000003
  gtv_b = -0.083275676388,  0.144280987847, -0.000000000014
  gtv_c =  0.000000000001, -0.000000000001,  0.141306748083
  |gtv_a| =  0.166601169010
  |gtv_b| =  0.166588840359
  |gtv_c| =  0.141306748083
Num. of grids overlapping with atom    1 = 266364
Num. of grids overlapping with atom    2 = 266364
Num. of grids overlapping with atom    3 = 266294
Num. of grids overlapping with atom    4 = 266294

*******************************************************
             SCF calculation at MD =35                
*******************************************************

<MD=35>  Calculation of the overlap matrix
<MD=35>  Calculation of the nonlocal matrix
<MD=35>  Calculation of the VNA projector matrix

******************* MD=35  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066796
<Band_DFT>  DM, time=0.215926
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.091836438882  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=35  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067799
<Band_DFT>  DM, time=0.215739
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.091836432278  dUele     =   0.000000006605
<DFT>  NormRD =    0.000013124096  Criterion =   0.000000010000

******************* MD=35  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067303
<Band_DFT>  DM, time=0.215833
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091836433500  dUele     =   0.000000001222
<DFT>  NormRD =    0.000009147926  Criterion =   0.000000010000
<MD=35>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=35>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.64260237

                      Dx                Dy                Dz
 Total            -21.82365267      -37.79377560        0.18828515
 Core              23.72074634       41.07965413      258.59959949
 Electron         -45.54439901      -78.87342973     -258.41131434
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00000333        0.00000261       -0.00000000 
       0.00000261        0.00000634        0.00000000 
      -0.00000000        0.00000000       -0.00001731 

*******************************************************
                Total Energy (Hartree) at MD =35        
*******************************************************

  Uele  =      -7.091836433500

  Ukin  =      16.686927638002
  UH0   =    -480.692570124313
  UH1   =       0.055948126907
  Una   =     -11.717278047763
  Unl   =      -2.145317738333
  Uxc0  =      -3.877441304698
  Uxc1  =      -3.877441304698
  Ucore =     462.195860875063
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014032545825
  Uch   =       0.000000000000
  Utot  =     -23.385344425658

  UpV   =       0.000000000000
  Enpy  =     -23.385344425658
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =35            
*******************************************************

  DFT in total      =   16.11557

  Set_OLP_Kin       =    0.72574
  Set_Nonlocal      =    1.07110
  Set_ProExpn_VNA   =    3.37312
  Set_Hamiltonian   =    0.70430
  Poisson           =    0.00215
  diagonalization   =    0.89347
  Mixing_DM         =    0.01333
  Force             =    3.62823
  Total_Energy      =    0.80254
  Set_Aden_Grid     =    0.02404
  Set_Orbitals_Grid =    0.48120
  Set_Density_Grid  =    0.91205
  RestartFileDFT    =    0.00776
  Mulliken_Charge   =    0.00057
  FFT(2D)_Density   =    0.00379

The SCF was achieved at MD=  35

*******************************************************
             MD or geometry opt. at MD =35              
*******************************************************

<Steepest_Descent>  SD_scaling= 2.460580492574
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000376191565
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46820   -0.00009    0.00000   dE/da1(a.u.) =   0.00025    0.00032   -0.00000
 a2(Ang.) =  -1.23409    2.13732   -0.00000   dE/da2(a.u.) =   0.00015    0.00038    0.00000
 a3(Ang.) =   0.00000   -0.00000    6.73029   dE/da3(a.u.) =  -0.00000    0.00000   -0.00033

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664221412189, -0.000167333537,  0.000000000111
B  = -2.332099650660,  4.038942010090, -0.000000000455
C  =  0.000000000125, -0.000000000143, 12.718409962398
reciprocal lattice vectors (bohr^-1)
RA =  1.347130616302,  0.777838065470, -0.000000000005
RB =  0.000055811678,  1.555683505699,  0.000000000017
RC = -0.000000000012,  0.000000000049,  0.494022863373
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.591054765142 (Bohr^3)
GridVol     =      0.003395564835 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.591054765142 (Bohr^3)
GridVol     =      0.003395564835 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664221412189, -0.000167333537,  0.000000000111
B  = -2.332099650660,  4.038942010090, -0.000000000455
C  =  0.000000000125, -0.000000000143, 12.718409962398
reciprocal lattice vectors (bohr^-1)
RA =  1.347130616302,  0.777838065470, -0.000000000005
RB =  0.000055811678,  1.555683505699,  0.000000000017
RC = -0.000000000012,  0.000000000049,  0.494022863373
Required cutoff energy (Ryd) for 3D-grids = 480.9492
    Used cutoff energy (Ryd) for 3D-grids = 474.2794, 474.3496, 494.2186
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.591054765142 (Bohr^3)
GridVol     =      0.003395564835 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166579336150, -0.000005976198,  0.000000000004
  gtv_b = -0.083289273238,  0.144247928932, -0.000000000016
  gtv_c =  0.000000000001, -0.000000000002,  0.141315666249
  |gtv_a| =  0.166579336257
  |gtv_b| =  0.166567007650
  |gtv_c| =  0.141315666249
Num. of grids overlapping with atom    1 = 266444
Num. of grids overlapping with atom    2 = 266444
Num. of grids overlapping with atom    3 = 266390
Num. of grids overlapping with atom    4 = 266390

*******************************************************
             SCF calculation at MD =36                
*******************************************************

<MD=36>  Calculation of the overlap matrix
<MD=36>  Calculation of the nonlocal matrix
<MD=36>  Calculation of the VNA projector matrix

******************* MD=36  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067226
<Band_DFT>  DM, time=0.214668
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.093029033753  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=36  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067797
<Band_DFT>  DM, time=0.215170
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.093027794907  dUele     =   0.000001238846
<DFT>  NormRD =    0.000010618165  Criterion =   0.000000010000

******************* MD=36  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067148
<Band_DFT>  DM, time=0.219412
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093026961611  dUele     =   0.000000833296
<DFT>  NormRD =    0.000007338647  Criterion =   0.000000010000

******************* MD=36  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068135
<Band_DFT>  DM, time=0.214055
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093025141707  dUele     =   0.000001819904
<DFT>  NormRD =    0.000000251439  Criterion =   0.000000010000

******************* MD=36  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067678
<Band_DFT>  DM, time=0.218672
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093025198648  dUele     =   0.000000056941
<DFT>  NormRD =    0.000000264116  Criterion =   0.000000010000

******************* MD=36  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067353
<Band_DFT>  DM, time=0.236710
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093025195353  dUele     =   0.000000003295
<DFT>  NormRD =    0.000000033208  Criterion =   0.000000010000
<MD=36>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=36>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.62447537

                      Dx                Dy                Dz
 Total            -21.81458974      -37.77807733        0.18814809
 Core              23.71066079       41.06218597      258.61592026
 Electron         -45.52525053      -78.84026330     -258.42777217
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00000357       -0.00000278        0.00000000 
      -0.00000278       -0.00000678       -0.00000000 
       0.00000000       -0.00000000       -0.00001720 

*******************************************************
                Total Energy (Hartree) at MD =36        
*******************************************************

  Uele  =      -7.093025195353

  Ukin  =      16.690715362206
  UH0   =    -480.758308723458
  UH1   =       0.055855202771
  Una   =     -11.721118966563
  Unl   =      -2.146192389940
  Uxc0  =      -3.877946483619
  Uxc1  =      -3.877946483619
  Ucore =     462.263630311284
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014032564933
  Uch   =       0.000000000000
  Utot  =     -23.385344735870

  UpV   =       0.000000000000
  Enpy  =     -23.385344735870
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =36            
*******************************************************

  DFT in total      =   18.33363

  Set_OLP_Kin       =    0.73479
  Set_Nonlocal      =    1.06339
  Set_ProExpn_VNA   =    3.38703
  Set_Hamiltonian   =    1.33438
  Poisson           =    0.00361
  diagonalization   =    1.81207
  Mixing_DM         =    0.02403
  Force             =    3.65312
  Total_Energy      =    0.80756
  Set_Aden_Grid     =    0.02441
  Set_Orbitals_Grid =    0.48254
  Set_Density_Grid  =    1.54424
  RestartFileDFT    =    0.00276
  Mulliken_Charge   =    0.00070
  FFT(2D)_Density   =    0.00534

The SCF was achieved at MD=  36

*******************************************************
             MD or geometry opt. at MD =36              
*******************************************************

<Steepest_Descent>  SD_scaling= 2.460580492574
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000402424021
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46855    0.00036    0.00000   dE/da1(a.u.) =  -0.00027   -0.00034    0.00000
 a2(Ang.) =  -1.23388    2.13784   -0.00000   dE/da2(a.u.) =  -0.00017   -0.00040   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.73071   dE/da3(a.u.) =   0.00000   -0.00000   -0.00032

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664875796799,  0.000679671755,  0.000000000100
B  = -2.331693234241,  4.039932206786, -0.000000000446
C  =  0.000000000119, -0.000000000140, 12.719207003466
reciprocal lattice vectors (bohr^-1)
RA =  1.346800484618,  0.777321355190, -0.000000000004
RB = -0.000226583567,  1.555139210816,  0.000000000017
RC = -0.000000000011,  0.000000000048,  0.493991905743
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.723559267502 (Bohr^3)
GridVol     =      0.003397442733 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.723559267502 (Bohr^3)
GridVol     =      0.003397442733 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664875796799,  0.000679671755,  0.000000000100
B  = -2.331693234241,  4.039932206786, -0.000000000446
C  =  0.000000000119, -0.000000000140, 12.719207003466
reciprocal lattice vectors (bohr^-1)
RA =  1.346800484618,  0.777321355190, -0.000000000004
RB = -0.000226583567,  1.555139210816,  0.000000000017
RC = -0.000000000011,  0.000000000048,  0.493991905743
Required cutoff energy (Ryd) for 3D-grids = 480.7074
    Used cutoff energy (Ryd) for 3D-grids = 473.9476, 474.0178, 494.1567
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.723559267502 (Bohr^3)
GridVol     =      0.003397442733 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166602707029,  0.000024273991,  0.000000000004
  gtv_b = -0.083274758366,  0.144283293099, -0.000000000016
  gtv_c =  0.000000000001, -0.000000000002,  0.141324522261
  |gtv_a| =  0.166602708797
  |gtv_b| =  0.166590378019
  |gtv_c| =  0.141324522261
Num. of grids overlapping with atom    1 = 266326
Num. of grids overlapping with atom    2 = 266326
Num. of grids overlapping with atom    3 = 266254
Num. of grids overlapping with atom    4 = 266254

*******************************************************
             SCF calculation at MD =37                
*******************************************************

<MD=37>  Calculation of the overlap matrix
<MD=37>  Calculation of the nonlocal matrix
<MD=37>  Calculation of the VNA projector matrix

******************* MD=37  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.072588
<Band_DFT>  DM, time=0.224093
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.091850680054  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=37  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067097
<Band_DFT>  DM, time=0.216419
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.091850827740  dUele     =   0.000000147686
<DFT>  NormRD =    0.000003826057  Criterion =   0.000000010000

******************* MD=37  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.071383
<Band_DFT>  DM, time=0.215092
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091850920217  dUele     =   0.000000092477
<DFT>  NormRD =    0.000002681358  Criterion =   0.000000010000

******************* MD=37  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068725
<Band_DFT>  DM, time=0.223379
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091851031446  dUele     =   0.000000111229
<DFT>  NormRD =    0.000000085204  Criterion =   0.000000010000

******************* MD=37  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068780
<Band_DFT>  DM, time=0.218819
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091851054170  dUele     =   0.000000022725
<DFT>  NormRD =    0.000000022237  Criterion =   0.000000010000

******************* MD=37  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067581
<Band_DFT>  DM, time=0.218270
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.091851053339  dUele     =   0.000000000831
<DFT>  NormRD =    0.000000010092  Criterion =   0.000000010000
<MD=37>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=37>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.64389098

                      Dx                Dy                Dz
 Total            -21.82430061      -37.79488988        0.18820559
 Core              23.72144595       41.08086479      258.63212727
 Electron         -45.54574656      -78.87575467     -258.44392169
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00000379        0.00000298       -0.00000000 
       0.00000298        0.00000723        0.00000000 
      -0.00000000        0.00000000       -0.00001714 

*******************************************************
                Total Energy (Hartree) at MD =37        
*******************************************************

  Uele  =      -7.091851053339

  Ukin  =      16.686647006774
  UH0   =    -480.670997289103
  UH1   =       0.055954914458
  Una   =     -11.717007880913
  Unl   =      -2.145253716425
  Uxc0  =      -3.877401767440
  Uxc1  =      -3.877401767440
  Ucore =     462.174145559414
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014030051244
  Uch   =       0.000000000000
  Utot  =     -23.385344991918

  UpV   =       0.000000000000
  Enpy  =     -23.385344991918
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =37            
*******************************************************

  DFT in total      =   18.30498

  Set_OLP_Kin       =    0.73083
  Set_Nonlocal      =    1.12930
  Set_ProExpn_VNA   =    3.37173
  Set_Hamiltonian   =    1.29309
  Poisson           =    0.00346
  diagonalization   =    1.82025
  Mixing_DM         =    0.02338
  Force             =    3.61976
  Total_Energy      =    0.80553
  Set_Aden_Grid     =    0.02379
  Set_Orbitals_Grid =    0.47672
  Set_Density_Grid  =    1.53284
  RestartFileDFT    =    0.00494
  Mulliken_Charge   =    0.00071
  FFT(2D)_Density   =    0.00533

The SCF was achieved at MD=  37

*******************************************************
             MD or geometry opt. at MD =37              
*******************************************************

<Steepest_Descent>  SD_scaling= 6.151451231436
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000429142932
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46762   -0.00084    0.00000   dE/da1(a.u.) =   0.00028    0.00037    0.00000
 a2(Ang.) =  -1.23445    2.13644   -0.00000   dE/da2(a.u.) =   0.00018    0.00043    0.00000
 a3(Ang.) =   0.00000   -0.00000    6.73177   dE/da3(a.u.) =  -0.00000    0.00000   -0.00032

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.663132922724, -0.001581613902,  0.000000000071
B  = -2.332780407811,  4.037292354967, -0.000000000521
C  =  0.000000000123, -0.000000000164, 12.721193738212
reciprocal lattice vectors (bohr^-1)
RA =  1.347681272654,  0.778701216659, -0.000000000003
RB =  0.000527955681,  1.556591982772,  0.000000000020
RC = -0.000000000008,  0.000000000059,  0.493914756467
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.447739285484 (Bohr^3)
GridVol     =      0.003393533720 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.447739285484 (Bohr^3)
GridVol     =      0.003393533720 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.663132922724, -0.001581613902,  0.000000000071
B  = -2.332780407811,  4.037292354967, -0.000000000521
C  =  0.000000000123, -0.000000000164, 12.721193738212
reciprocal lattice vectors (bohr^-1)
RA =  1.347681272654,  0.778701216659, -0.000000000003
RB =  0.000527955681,  1.556591982772,  0.000000000020
RC = -0.000000000008,  0.000000000059,  0.493914756467
Required cutoff energy (Ryd) for 3D-grids = 481.2466
    Used cutoff energy (Ryd) for 3D-grids = 474.8336, 474.9039, 494.0024
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.447739285484 (Bohr^3)
GridVol     =      0.003393533720 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166540461526, -0.000056486211,  0.000000000003
  gtv_b = -0.083313585993,  0.144189012677, -0.000000000019
  gtv_c =  0.000000000001, -0.000000000002,  0.141346597091
  |gtv_a| =  0.166540471105
  |gtv_b| =  0.166528150737
  |gtv_c| =  0.141346597091
Num. of grids overlapping with atom    1 = 266556
Num. of grids overlapping with atom    2 = 266556
Num. of grids overlapping with atom    3 = 266584
Num. of grids overlapping with atom    4 = 266584

*******************************************************
             SCF calculation at MD =38                
*******************************************************

<MD=38>  Calculation of the overlap matrix
<MD=38>  Calculation of the nonlocal matrix
<MD=38>  Calculation of the VNA projector matrix

******************* MD=38  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067025
<Band_DFT>  DM, time=0.224658
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.095226081335  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=38  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067718
<Band_DFT>  DM, time=0.214892
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.095225679297  dUele     =   0.000000402038
<DFT>  NormRD =    0.000007085371  Criterion =   0.000000010000

******************* MD=38  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067275
<Band_DFT>  DM, time=0.216343
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.095225403736  dUele     =   0.000000275561
<DFT>  NormRD =    0.000004955519  Criterion =   0.000000010000

******************* MD=38  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067708
<Band_DFT>  DM, time=0.217967
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.095224750020  dUele     =   0.000000653717
<DFT>  NormRD =    0.000000658525  Criterion =   0.000000010000

******************* MD=38  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.071585
<Band_DFT>  DM, time=0.216600
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.095224766124  dUele     =   0.000000016104
<DFT>  NormRD =    0.000000269776  Criterion =   0.000000010000

******************* MD=38  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066965
<Band_DFT>  DM, time=0.215456
    1    C  MulP   1.9996  1.9996 sum   3.9991
    2    C  MulP   1.9996  1.9996 sum   3.9991
    3    C  MulP   2.0004  2.0004 sum   4.0009
    4    C  MulP   2.0004  2.0004 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.095224772262  dUele     =   0.000000006138
<DFT>  NormRD =    0.000000011888  Criterion =   0.000000010000
<MD=38>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=38>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.59217217

                      Dx                Dy                Dz
 Total            -21.79844066      -37.75010170        0.18783082
 Core              23.69267292       41.03103499      258.67252550
 Electron         -45.49111358      -78.78113669     -258.48469468
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00001593       -0.00001244        0.00000000 
      -0.00001244       -0.00003028       -0.00000000 
       0.00000000       -0.00000000       -0.00001685 

*******************************************************
                Total Energy (Hartree) at MD =38        
*******************************************************

  Uele  =      -7.095224772262

  Ukin  =      16.697465306917
  UH0   =    -480.861634114381
  UH1   =       0.055690424215
  Una   =     -11.727975403699
  Unl   =      -2.147751538822
  Uxc0  =      -3.878844416561
  Uxc1  =      -3.878844416561
  Ucore =     462.370583360470
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014030470354
  Uch   =       0.000000000000
  Utot  =     -23.385341268776

  UpV   =       0.000000000000
  Enpy  =     -23.385341268776
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =38            
*******************************************************

  DFT in total      =   18.21260

  Set_OLP_Kin       =    0.73672
  Set_Nonlocal      =    1.06259
  Set_ProExpn_VNA   =    3.37322
  Set_Hamiltonian   =    1.30681
  Poisson           =    0.00376
  diagonalization   =    1.80121
  Mixing_DM         =    0.02414
  Force             =    3.63009
  Total_Energy      =    0.80259
  Set_Aden_Grid     =    0.02424
  Set_Orbitals_Grid =    0.47600
  Set_Density_Grid  =    1.50809
  RestartFileDFT    =    0.00671
  Mulliken_Charge   =    0.00074
  FFT(2D)_Density   =    0.00549

The SCF was achieved at MD=  38

*******************************************************
             MD or geometry opt. at MD =38              
*******************************************************

<Steepest_Descent>  SD_scaling= 6.151451231436
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.001796674553
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.47149    0.00417    0.00000   dE/da1(a.u.) =  -0.00119   -0.00154   -0.00000
 a2(Ang.) =  -1.23205    2.14229   -0.00000   dE/da2(a.u.) =  -0.00074   -0.00180   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.73280   dE/da3(a.u.) =   0.00000   -0.00000   -0.00032

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.670437300705,  0.007875995850,  0.000000000152
B  = -2.328239891600,  4.048344510856, -0.000000000332
C  =  0.000000000118, -0.000000000103, 12.723145072704
reciprocal lattice vectors (bohr^-1)
RA =  1.344006385127,  0.772950343536, -0.000000000006
RB = -0.002614745035,  1.550534431210,  0.000000000013
RC = -0.000000000016,  0.000000000031,  0.493839005315
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    240.796671285797 (Bohr^3)
GridVol     =      0.003412651237 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    240.796671285797 (Bohr^3)
GridVol     =      0.003412651237 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.670437300705,  0.007875995850,  0.000000000152
B  = -2.328239891600,  4.048344510856, -0.000000000332
C  =  0.000000000118, -0.000000000103, 12.723145072704
reciprocal lattice vectors (bohr^-1)
RA =  1.344006385127,  0.772950343536, -0.000000000006
RB = -0.002614745035,  1.550534431210,  0.000000000013
RC = -0.000000000016,  0.000000000031,  0.493839005315
Required cutoff energy (Ryd) for 3D-grids = 478.7376
    Used cutoff energy (Ryd) for 3D-grids = 471.1459, 471.2161, 493.8509
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    240.796671285797 (Bohr^3)
GridVol     =      0.003412651237 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166801332168,  0.000281285566,  0.000000000005
  gtv_b = -0.083151424700,  0.144583732531, -0.000000000012
  gtv_c =  0.000000000001, -0.000000000001,  0.141368278586
  |gtv_a| =  0.166801569341
  |gtv_b| =  0.166789133765
  |gtv_c| =  0.141368278586
Num. of grids overlapping with atom    1 = 265140
Num. of grids overlapping with atom    2 = 265140
Num. of grids overlapping with atom    3 = 265048
Num. of grids overlapping with atom    4 = 265048

*******************************************************
             SCF calculation at MD =39                
*******************************************************

<MD=39>  Calculation of the overlap matrix
<MD=39>  Calculation of the nonlocal matrix
<MD=39>  Calculation of the VNA projector matrix

******************* MD=39  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067556
<Band_DFT>  DM, time=0.216754
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.081816279058  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=39  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067082
<Band_DFT>  DM, time=0.217253
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.081791781316  dUele     =   0.000024497743
<DFT>  NormRD =    0.000131041558  Criterion =   0.000000010000

******************* MD=39  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067399
<Band_DFT>  DM, time=0.216577
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.081775196384  dUele     =   0.000016584931
<DFT>  NormRD =    0.000088094036  Criterion =   0.000000010000

******************* MD=39  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067480
<Band_DFT>  DM, time=0.216997
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.081737356346  dUele     =   0.000037840038
<DFT>  NormRD =    0.000003424043  Criterion =   0.000000010000

******************* MD=39  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067817
<Band_DFT>  DM, time=0.217737
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.081739528978  dUele     =   0.000002172632
<DFT>  NormRD =    0.000001957104  Criterion =   0.000000010000

******************* MD=39  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.070802
<Band_DFT>  DM, time=0.216518
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.081739320405  dUele     =   0.000000208573
<DFT>  NormRD =    0.000001228804  Criterion =   0.000000010000

******************* MD=39  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067881
<Band_DFT>  DM, time=0.216110
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.081739198341  dUele     =   0.000000122064
<DFT>  NormRD =    0.000000054741  Criterion =   0.000000010000

******************* MD=39  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068550
<Band_DFT>  DM, time=0.219453
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.081739184846  dUele     =   0.000000013495
<DFT>  NormRD =    0.000000001513  Criterion =   0.000000010000

******************* MD=39  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066961
<Band_DFT>  DM, time=0.214587
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.081739184406  dUele     =   0.000000000440
<DFT>  NormRD =    0.000000001922  Criterion =   0.000000010000
<MD=39>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=39>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.80878524

                      Dx                Dy                Dz
 Total            -21.90678170      -37.93767150        0.18884107
 Core              23.81309984       41.23955761      258.71220390
 Electron         -45.71988154      -79.17722911     -258.52336283
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00006529        0.00005122        0.00000000 
       0.00005122        0.00012435        0.00000000 
       0.00000000        0.00000000       -0.00001696 

*******************************************************
                Total Energy (Hartree) at MD =39        
*******************************************************

  Uele  =      -7.081739184406

  Ukin  =      16.652334539873
  UH0   =    -479.959580320538
  UH1   =       0.056806699469
  Una   =     -11.682318466576
  Unl   =      -2.137325793108
  Uxc0  =      -3.872801613693
  Uxc1  =      -3.872801613693
  Ucore =     461.444428818633
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014011353196
  Uch   =       0.000000000000
  Utot  =     -23.385269102830

  UpV   =       0.000000000000
  Enpy  =     -23.385269102830
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =39            
*******************************************************

  DFT in total      =   20.41789

  Set_OLP_Kin       =    0.73233
  Set_Nonlocal      =    1.05928
  Set_ProExpn_VNA   =    3.40462
  Set_Hamiltonian   =    1.95605
  Poisson           =    0.00525
  diagonalization   =    2.69553
  Mixing_DM         =    0.03392
  Force             =    3.61370
  Total_Energy      =    0.80755
  Set_Aden_Grid     =    0.02389
  Set_Orbitals_Grid =    0.47206
  Set_Density_Grid  =    2.15389
  RestartFileDFT    =    0.01100
  Mulliken_Charge   =    0.00094
  FFT(2D)_Density   =    0.00716

The SCF was achieved at MD=  39

*******************************************************
             MD or geometry opt. at MD =39              
*******************************************************

<Steepest_Descent>  SD_scaling= 6.151451231436
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.007384005816
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.45560   -0.01641    0.00000   dE/da1(a.u.) =   0.00488    0.00632    0.00000
 a2(Ang.) =  -1.24194    2.11826   -0.00000   dE/da2(a.u.) =   0.00304    0.00738    0.00000
 a3(Ang.) =   0.00000   -0.00000    6.73384   dE/da3(a.u.) =   0.00000    0.00000   -0.00032

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.640415980778, -0.031012275157,  0.000000000127
B  = -2.346922751310,  4.002922159186, -0.000000000367
C  =  0.000000000115, -0.000000000115, 12.725119620102
reciprocal lattice vectors (bohr^-1)
RA =  1.359339684822,  0.796984079679, -0.000000000005
RB =  0.010531360506,  1.575824196900,  0.000000000014
RC = -0.000000000013,  0.000000000038,  0.493762376682
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    235.445769175569 (Bohr^3)
GridVol     =      0.003336816457 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    235.445769175569 (Bohr^3)
GridVol     =      0.003336816457 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.640415980778, -0.031012275157,  0.000000000127
B  = -2.346922751310,  4.002922159186, -0.000000000367
C  =  0.000000000115, -0.000000000115, 12.725119620102
reciprocal lattice vectors (bohr^-1)
RA =  1.359339684822,  0.796984079679, -0.000000000005
RB =  0.010531360506,  1.575824196900,  0.000000000014
RC = -0.000000000013,  0.000000000038,  0.493762376682
Required cutoff energy (Ryd) for 3D-grids = 489.0322
    Used cutoff energy (Ryd) for 3D-grids = 486.6656, 486.7332, 493.6976
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    235.445769175569 (Bohr^3)
GridVol     =      0.003336816457 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.165729142171, -0.001107581256,  0.000000000005
  gtv_b = -0.083818669690,  0.142961505685, -0.000000000013
  gtv_c =  0.000000000001, -0.000000000001,  0.141390218001
  |gtv_a| =  0.165732843157
  |gtv_b| =  0.165721336877
  |gtv_c| =  0.141390218001
Num. of grids overlapping with atom    1 = 271200
Num. of grids overlapping with atom    2 = 271200
Num. of grids overlapping with atom    3 = 271164
Num. of grids overlapping with atom    4 = 271164

*******************************************************
             SCF calculation at MD =40                
*******************************************************

<MD=40>  Calculation of the overlap matrix
<MD=40>  Calculation of the nonlocal matrix
<MD=40>  Calculation of the VNA projector matrix

******************* MD=40  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067135
<Band_DFT>  DM, time=0.216907
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.139651706788  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=40  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066424
<Band_DFT>  DM, time=0.213773
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.139229600842  dUele     =   0.000422105946
<DFT>  NormRD =    0.002279193465  Criterion =   0.000000010000

******************* MD=40  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067365
<Band_DFT>  DM, time=0.215149
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.138944903802  dUele     =   0.000284697040
<DFT>  NormRD =    0.001530759546  Criterion =   0.000000010000

******************* MD=40  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067846
<Band_DFT>  DM, time=0.215353
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.138320136474  dUele     =   0.000624767328
<DFT>  NormRD =    0.000070148792  Criterion =   0.000000010000

******************* MD=40  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.070136
<Band_DFT>  DM, time=0.217728
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.138345561148  dUele     =   0.000025424674
<DFT>  NormRD =    0.000044629120  Criterion =   0.000000010000

******************* MD=40  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066367
<Band_DFT>  DM, time=0.218190
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.138340820036  dUele     =   0.000004741112
<DFT>  NormRD =    0.000018366111  Criterion =   0.000000010000

******************* MD=40  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067574
<Band_DFT>  DM, time=0.215492
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.138336726287  dUele     =   0.000004093749
<DFT>  NormRD =    0.000001837632  Criterion =   0.000000010000

******************* MD=40  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067813
<Band_DFT>  DM, time=0.217406
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.138335946300  dUele     =   0.000000779987
<DFT>  NormRD =    0.000000606478  Criterion =   0.000000010000

******************* MD=40  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.070385
<Band_DFT>  DM, time=0.218108
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.138335570316  dUele     =   0.000000375985
<DFT>  NormRD =    0.000000063044  Criterion =   0.000000010000

******************* MD=40  SCF=10 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067463
<Band_DFT>  DM, time=0.215448
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.138335529154  dUele     =   0.000000041162
<DFT>  NormRD =    0.000000005067  Criterion =   0.000000010000

******************* MD=40  SCF=11 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.078665
<Band_DFT>  DM, time=0.239689
    1    C  MulP   1.9997  1.9997 sum   3.9994
    2    C  MulP   1.9997  1.9997 sum   3.9994
    3    C  MulP   2.0003  2.0003 sum   4.0006
    4    C  MulP   2.0003  2.0003 sum   4.0006
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.138335528370  dUele     =   0.000000000784
<DFT>  NormRD =    0.000000000390  Criterion =   0.000000010000
<MD=40>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=40>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       42.91815724

                      Dx                Dy                Dz
 Total            -21.46126140      -37.16649832        0.18407279
 Core              23.31792490       40.38237225      258.75235431
 Electron         -44.77918630      -77.54887057     -258.56828152
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00028960       -0.00022500       -0.00000000 
      -0.00022500       -0.00054891       -0.00000000 
      -0.00000000       -0.00000000       -0.00001556 

*******************************************************
                Total Energy (Hartree) at MD =40        
*******************************************************

  Uele  =      -7.138335528370

  Ukin  =      16.842224175883
  UH0   =    -483.588976911130
  UH1   =       0.052334586323
  Una   =     -11.874685533924
  Unl   =      -2.180997144157
  Uxc0  =      -3.898022546152
  Uxc1  =      -3.898022546152
  Ucore =     465.176209327222
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014036900736
  Uch   =       0.000000000000
  Utot  =     -23.383973492825

  UpV   =       0.000000000000
  Enpy  =     -23.383973492825
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =40            
*******************************************************

  DFT in total      =   22.36508

  Set_OLP_Kin       =    0.72587
  Set_Nonlocal      =    1.06669
  Set_ProExpn_VNA   =    3.38181
  Set_Hamiltonian   =    2.62244
  Poisson           =    0.00629
  diagonalization   =    3.32015
  Mixing_DM         =    0.04177
  Force             =    3.66431
  Total_Energy      =    0.80430
  Set_Aden_Grid     =    0.02551
  Set_Orbitals_Grid =    0.50112
  Set_Density_Grid  =    2.70601
  RestartFileDFT    =    0.00333
  Mulliken_Charge   =    0.00109
  FFT(2D)_Density   =    0.00816

The SCF was achieved at MD=  40

*******************************************************
             MD or geometry opt. at MD =40              
*******************************************************

<Steepest_Descent>  SD_scaling= 1.230290246287
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.032501660370
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46958    0.00172    0.00000   dE/da1(a.u.) =  -0.02147   -0.02785   -0.00000
 a2(Ang.) =  -1.23321    2.13942   -0.00000   dE/da2(a.u.) =  -0.01340   -0.03250   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.73403   dE/da3(a.u.) =  -0.00000   -0.00000   -0.00029

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.666831439730,  0.003256077573,  0.000000000140
B  = -2.330436433855,  4.042908634927, -0.000000000366
C  =  0.000000000120, -0.000000000114, 12.725473749569
reciprocal lattice vectors (bohr^-1)
RA =  1.345808062476,  0.775758352458, -0.000000000006
RB = -0.001083886836,  1.553500201203,  0.000000000014
RC = -0.000000000015,  0.000000000036,  0.493748636069
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    240.195368461645 (Bohr^3)
GridVol     =      0.003404129372 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    240.195368461645 (Bohr^3)
GridVol     =      0.003404129372 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.666831439730,  0.003256077573,  0.000000000140
B  = -2.330436433855,  4.042908634927, -0.000000000366
C  =  0.000000000120, -0.000000000114, 12.725473749569
reciprocal lattice vectors (bohr^-1)
RA =  1.345808062476,  0.775758352458, -0.000000000006
RB = -0.001083886836,  1.553500201203,  0.000000000014
RC = -0.000000000015,  0.000000000036,  0.493748636069
Required cutoff energy (Ryd) for 3D-grids = 479.8792
    Used cutoff energy (Ryd) for 3D-grids = 472.9481, 473.0194, 493.6701
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    240.195368461645 (Bohr^3)
GridVol     =      0.003404129372 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166672551419,  0.000116288485,  0.000000000005
  gtv_b = -0.083229872638,  0.144389594105, -0.000000000013
  gtv_c =  0.000000000001, -0.000000000001,  0.141394152773
  |gtv_a| =  0.166672591987
  |gtv_b| =  0.166660032956
  |gtv_c| =  0.141394152773
Num. of grids overlapping with atom    1 = 265822
Num. of grids overlapping with atom    2 = 265822
Num. of grids overlapping with atom    3 = 265746
Num. of grids overlapping with atom    4 = 265746

*******************************************************
             SCF calculation at MD =41                
*******************************************************

<MD=41>  Calculation of the overlap matrix
<MD=41>  Calculation of the nonlocal matrix
<MD=41>  Calculation of the VNA projector matrix

******************* MD=41  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067335
<Band_DFT>  DM, time=0.215371
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.088126443926  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=41  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067206
<Band_DFT>  DM, time=0.216730
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.088264458826  dUele     =   0.000138014900
<DFT>  NormRD =    0.000835672050  Criterion =   0.000000010000

******************* MD=41  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.074548
<Band_DFT>  DM, time=0.219211
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.088357341798  dUele     =   0.000092882972
<DFT>  NormRD =    0.000565093491  Criterion =   0.000000010000

******************* MD=41  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067636
<Band_DFT>  DM, time=0.215784
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.088560664632  dUele     =   0.000203322834
<DFT>  NormRD =    0.000018552272  Criterion =   0.000000010000

******************* MD=41  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067716
<Band_DFT>  DM, time=0.221499
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.088550841838  dUele     =   0.000009822794
<DFT>  NormRD =    0.000009471629  Criterion =   0.000000010000

******************* MD=41  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067202
<Band_DFT>  DM, time=0.216462
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.088552550076  dUele     =   0.000001708238
<DFT>  NormRD =    0.000006420452  Criterion =   0.000000010000

******************* MD=41  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067456
<Band_DFT>  DM, time=0.215709
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.088553390765  dUele     =   0.000000840689
<DFT>  NormRD =    0.000000391115  Criterion =   0.000000010000

******************* MD=41  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.073354
<Band_DFT>  DM, time=0.215036
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.088553556792  dUele     =   0.000000166027
<DFT>  NormRD =    0.000000075508  Criterion =   0.000000010000

******************* MD=41  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067336
<Band_DFT>  DM, time=0.214626
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.088553606615  dUele     =   0.000000049823
<DFT>  NormRD =    0.000000001737  Criterion =   0.000000010000

******************* MD=41  SCF=10 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068641
<Band_DFT>  DM, time=0.216478
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.088553607707  dUele     =   0.000000001092
<DFT>  NormRD =    0.000000000478  Criterion =   0.000000010000
<MD=41>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=41>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.70258959

                      Dx                Dy                Dz
 Total            -21.85369658      -37.84569823        0.18816975
 Core              23.75410688       41.13732042      258.75955518
 Electron         -45.60780346      -78.98301865     -258.57138542
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00002542        0.00002077        0.00000000 
       0.00002077        0.00004930        0.00000000 
       0.00000000        0.00000000       -0.00001655 

*******************************************************
                Total Energy (Hartree) at MD =41        
*******************************************************

  Uele  =      -7.088553607707

  Ukin  =      16.674405898341
  UH0   =    -480.368883146396
  UH1   =       0.056256684347
  Una   =     -11.704672445709
  Unl   =      -2.142430645551
  Uxc0  =      -3.875756214677
  Uxc1  =      -3.875756214677
  Ucore =     461.865517295886
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014016424162
  Uch   =       0.000000000000
  Utot  =     -23.385335212597

  UpV   =       0.000000000000
  Enpy  =     -23.385335212597
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =41            
*******************************************************

  DFT in total      =   21.27997

  Set_OLP_Kin       =    0.73803
  Set_Nonlocal      =    1.05752
  Set_ProExpn_VNA   =    3.36535
  Set_Hamiltonian   =    2.22316
  Poisson           =    0.00622
  diagonalization   =    3.00469
  Mixing_DM         =    0.03935
  Force             =    3.62029
  Total_Energy      =    0.80120
  Set_Aden_Grid     =    0.02417
  Set_Orbitals_Grid =    0.47313
  Set_Density_Grid  =    2.44502
  RestartFileDFT    =    0.01666
  Mulliken_Charge   =    0.00099
  FFT(2D)_Density   =    0.00799

The SCF was achieved at MD=  41

*******************************************************
             MD or geometry opt. at MD =41              
*******************************************************

<Steepest_Descent>  SD_scaling= 1.230290246287
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.002926669922
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46833    0.00008    0.00000   dE/da1(a.u.) =   0.00192    0.00253    0.00000
 a2(Ang.) =  -1.23402    2.13751   -0.00000   dE/da2(a.u.) =   0.00123    0.00293    0.00000
 a3(Ang.) =   0.00000   -0.00000    6.73423   dE/da3(a.u.) =   0.00000    0.00000   -0.00031

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664464851347,  0.000142778203,  0.000000000107
B  = -2.331952778678,  4.039307981468, -0.000000000367
C  =  0.000000000108, -0.000000000115, 12.725858117006
reciprocal lattice vectors (bohr^-1)
RA =  1.347008601460,  0.777648167827, -0.000000000004
RB = -0.000047612974,  1.555482846269,  0.000000000014
RC = -0.000000000011,  0.000000000038,  0.493733723055
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.774803627888 (Bohr^3)
GridVol     =      0.003398168986 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.774803627888 (Bohr^3)
GridVol     =      0.003398168986 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664464851347,  0.000142778203,  0.000000000107
B  = -2.331952778678,  4.039307981468, -0.000000000367
C  =  0.000000000108, -0.000000000115, 12.725858117006
reciprocal lattice vectors (bohr^-1)
RA =  1.347008601460,  0.777648167827, -0.000000000004
RB = -0.000047612974,  1.555482846269,  0.000000000014
RC = -0.000000000011,  0.000000000038,  0.493733723055
Required cutoff energy (Ryd) for 3D-grids = 480.6749
    Used cutoff energy (Ryd) for 3D-grids = 474.1571, 474.2273, 493.6403
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.774803627888 (Bohr^3)
GridVol     =      0.003398168986 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166588030405,  0.000005099222,  0.000000000004
  gtv_b = -0.083284027810,  0.144260999338, -0.000000000013
  gtv_c =  0.000000000001, -0.000000000001,  0.141398423522
  |gtv_a| =  0.166588030483
  |gtv_b| =  0.166575704166
  |gtv_c| =  0.141398423522
Num. of grids overlapping with atom    1 = 266296
Num. of grids overlapping with atom    2 = 266296
Num. of grids overlapping with atom    3 = 266176
Num. of grids overlapping with atom    4 = 266176

*******************************************************
             SCF calculation at MD =42                
*******************************************************

<MD=42>  Calculation of the overlap matrix
<MD=42>  Calculation of the nonlocal matrix
<MD=42>  Calculation of the VNA projector matrix

******************* MD=42  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067088
<Band_DFT>  DM, time=0.215837
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.092895096368  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=42  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067604
<Band_DFT>  DM, time=0.216517
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.092933056881  dUele     =   0.000037960514
<DFT>  NormRD =    0.000209502103  Criterion =   0.000000010000

******************* MD=42  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067717
<Band_DFT>  DM, time=0.215281
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092958599684  dUele     =   0.000025542802
<DFT>  NormRD =    0.000141694826  Criterion =   0.000000010000

******************* MD=42  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067273
<Band_DFT>  DM, time=0.215922
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093014508255  dUele     =   0.000055908572
<DFT>  NormRD =    0.000004892092  Criterion =   0.000000010000

******************* MD=42  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067190
<Band_DFT>  DM, time=0.217339
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093011616631  dUele     =   0.000002891625
<DFT>  NormRD =    0.000002620109  Criterion =   0.000000010000

******************* MD=42  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068419
<Band_DFT>  DM, time=0.215736
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093012311520  dUele     =   0.000000694889
<DFT>  NormRD =    0.000001593934  Criterion =   0.000000010000

******************* MD=42  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067401
<Band_DFT>  DM, time=0.218091
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093012504975  dUele     =   0.000000193455
<DFT>  NormRD =    0.000000123136  Criterion =   0.000000010000

******************* MD=42  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068045
<Band_DFT>  DM, time=0.216820
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093012555683  dUele     =   0.000000050708
<DFT>  NormRD =    0.000000029306  Criterion =   0.000000010000

******************* MD=42  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067235
<Band_DFT>  DM, time=0.214316
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093012575495  dUele     =   0.000000019812
<DFT>  NormRD =    0.000000000906  Criterion =   0.000000010000

******************* MD=42  SCF=10 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067631
<Band_DFT>  DM, time=0.214964
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093012575762  dUele     =   0.000000000267
<DFT>  NormRD =    0.000000001201  Criterion =   0.000000010000
<MD=42>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=42>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.63169371

                      Dx                Dy                Dz
 Total            -21.81820523      -37.78432682        0.18778441
 Core              23.71462913       41.06905972      258.76737090
 Electron         -45.53283436      -78.85338654     -258.57958648
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00000107       -0.00000037        0.00000000 
      -0.00000037       -0.00000152       -0.00000000 
       0.00000000       -0.00000000       -0.00001641 

*******************************************************
                Total Energy (Hartree) at MD =42        
*******************************************************

  Uele  =      -7.093012575762

  Ukin  =      16.689141122837
  UH0   =    -480.652644218419
  UH1   =       0.055893846636
  Una   =     -11.719589197164
  Unl   =      -2.145833296290
  Uxc0  =      -3.877726502644
  Uxc1  =      -3.877726502644
  Ucore =     462.157158297541
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014020875477
  Uch   =       0.000000000000
  Utot  =     -23.385347325624

  UpV   =       0.000000000000
  Enpy  =     -23.385347325624
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =42            
*******************************************************

  DFT in total      =   21.34347

  Set_OLP_Kin       =    0.73527
  Set_Nonlocal      =    1.06140
  Set_ProExpn_VNA   =    3.38526
  Set_Hamiltonian   =    2.27905
  Poisson           =    0.00590
  diagonalization   =    2.98129
  Mixing_DM         =    0.03846
  Force             =    3.64109
  Total_Energy      =    0.79888
  Set_Aden_Grid     =    0.02417
  Set_Orbitals_Grid =    0.48100
  Set_Density_Grid  =    2.40809
  RestartFileDFT    =    0.00278
  Mulliken_Charge   =    0.00102
  FFT(2D)_Density   =    0.00804

The SCF was achieved at MD=  42

*******************************************************
             MD or geometry opt. at MD =42              
*******************************************************

<Steepest_Descent>  SD_scaling= 1.230290246287
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000309104384
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46837    0.00012    0.00000   dE/da1(a.u.) =  -0.00007   -0.00006   -0.00000
 a2(Ang.) =  -1.23400    2.13757   -0.00000   dE/da2(a.u.) =  -0.00002   -0.00009   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.73444   dE/da3(a.u.) =   0.00000   -0.00000   -0.00031

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664546102448,  0.000221723019,  0.000000000112
B  = -2.331925672722,  4.039418933293, -0.000000000335
C  =  0.000000000104, -0.000000000104, 12.726238405115
reciprocal lattice vectors (bohr^-1)
RA =  1.346971979291,  0.777596627341, -0.000000000005
RB = -0.000073935063,  1.555424926175,  0.000000000013
RC = -0.000000000012,  0.000000000034,  0.493718969201
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.795074675396 (Bohr^3)
GridVol     =      0.003398456274 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.795074675396 (Bohr^3)
GridVol     =      0.003398456274 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664546102448,  0.000221723019,  0.000000000112
B  = -2.331925672722,  4.039418933293, -0.000000000335
C  =  0.000000000104, -0.000000000104, 12.726238405115
reciprocal lattice vectors (bohr^-1)
RA =  1.346971979291,  0.777596627341, -0.000000000005
RB = -0.000073935063,  1.555424926175,  0.000000000013
RC = -0.000000000012,  0.000000000034,  0.493718969201
Required cutoff energy (Ryd) for 3D-grids = 480.6416
    Used cutoff energy (Ryd) for 3D-grids = 474.1220, 474.1920, 493.6108
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.795074675396 (Bohr^3)
GridVol     =      0.003398456274 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166590932230,  0.000007918679,  0.000000000004
  gtv_b = -0.083283059740,  0.144264961903, -0.000000000012
  gtv_c =  0.000000000001, -0.000000000001,  0.141402648946
  |gtv_a| =  0.166590932418
  |gtv_b| =  0.166578651911
  |gtv_c| =  0.141402648946
Num. of grids overlapping with atom    1 = 266288
Num. of grids overlapping with atom    2 = 266288
Num. of grids overlapping with atom    3 = 266138
Num. of grids overlapping with atom    4 = 266138

*******************************************************
             SCF calculation at MD =43                
*******************************************************

<MD=43>  Calculation of the overlap matrix
<MD=43>  Calculation of the nonlocal matrix
<MD=43>  Calculation of the VNA projector matrix

******************* MD=43  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067599
<Band_DFT>  DM, time=0.215644
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.093027087147  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=43  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066802
<Band_DFT>  DM, time=0.216213
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.092985918630  dUele     =   0.000041168517
<DFT>  NormRD =    0.000223606748  Criterion =   0.000000010000

******************* MD=43  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067598
<Band_DFT>  DM, time=0.220184
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092958136479  dUele     =   0.000027782150
<DFT>  NormRD =    0.000150773058  Criterion =   0.000000010000

******************* MD=43  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067253
<Band_DFT>  DM, time=0.214453
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092896502174  dUele     =   0.000061634305
<DFT>  NormRD =    0.000005733630  Criterion =   0.000000010000

******************* MD=43  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066770
<Band_DFT>  DM, time=0.215291
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092899608801  dUele     =   0.000003106627
<DFT>  NormRD =    0.000004259387  Criterion =   0.000000010000

******************* MD=43  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067280
<Band_DFT>  DM, time=0.214701
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092899098832  dUele     =   0.000000509969
<DFT>  NormRD =    0.000002032317  Criterion =   0.000000010000

******************* MD=43  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067476
<Band_DFT>  DM, time=0.218077
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092898751913  dUele     =   0.000000346920
<DFT>  NormRD =    0.000000132228  Criterion =   0.000000010000

******************* MD=43  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067334
<Band_DFT>  DM, time=0.214223
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092898697112  dUele     =   0.000000054801
<DFT>  NormRD =    0.000000030260  Criterion =   0.000000010000

******************* MD=43  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067505
<Band_DFT>  DM, time=0.214097
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092898676588  dUele     =   0.000000020524
<DFT>  NormRD =    0.000000001046  Criterion =   0.000000010000

******************* MD=43  SCF=10 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067555
<Band_DFT>  DM, time=0.214068
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092898676531  dUele     =   0.000000000056
<DFT>  NormRD =    0.000000001412  Criterion =   0.000000010000
<MD=43>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=43>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.63371622

                      Dx                Dy                Dz
 Total            -21.81921046      -37.78608192        0.18777512
 Core              23.71573080       41.07099040      258.77510367
 Electron         -45.53494125      -78.85707232     -258.58732855
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00000016        0.00000009        0.00000000 
       0.00000009       -0.00000006        0.00000000 
       0.00000000        0.00000000       -0.00001637 

*******************************************************
                Total Energy (Hartree) at MD =43        
*******************************************************

  Uele  =      -7.092898676531

  Ukin  =      16.688684925398
  UH0   =    -480.639923462012
  UH1   =       0.055905030804
  Una   =     -11.719130358652
  Unl   =      -2.145728381567
  Uxc0  =      -3.877665027199
  Uxc1  =      -3.877665027199
  Ucore =     462.144195018073
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014020157264
  Uch   =       0.000000000000
  Utot  =     -23.385347439619

  UpV   =       0.000000000000
  Enpy  =     -23.385347439619
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =43            
*******************************************************

  DFT in total      =   21.31811

  Set_OLP_Kin       =    0.73151
  Set_Nonlocal      =    1.06406
  Set_ProExpn_VNA   =    3.37853
  Set_Hamiltonian   =    2.19181
  Poisson           =    0.00603
  diagonalization   =    2.97551
  Mixing_DM         =    0.03850
  Force             =    3.62941
  Total_Energy      =    0.80846
  Set_Aden_Grid     =    0.02424
  Set_Orbitals_Grid =    0.47590
  Set_Density_Grid  =    2.49251
  RestartFileDFT    =    0.00629
  Mulliken_Charge   =    0.00101
  FFT(2D)_Density   =    0.00774

The SCF was achieved at MD=  43

*******************************************************
             MD or geometry opt. at MD =43              
*******************************************************

<Steepest_Descent>  SD_scaling= 1.230290246287
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000308475347
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46838    0.00012    0.00000   dE/da1(a.u.) =  -0.00001    0.00000    0.00000
 a2(Ang.) =  -1.23401    2.13757   -0.00000   dE/da2(a.u.) =   0.00001   -0.00000    0.00000
 a3(Ang.) =   0.00000   -0.00000    6.73464   dE/da3(a.u.) =   0.00000    0.00000   -0.00031

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664552589461,  0.000217982889,  0.000000000095
B  = -2.331932325278,  4.039422975023, -0.000000000345
C  =  0.000000000099, -0.000000000108, 12.726617919326
reciprocal lattice vectors (bohr^-1)
RA =  1.346970729510,  0.777597346148, -0.000000000004
RB = -0.000072687751,  1.555424089805,  0.000000000013
RC = -0.000000000010,  0.000000000036,  0.493704246251
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.802688138669 (Bohr^3)
GridVol     =      0.003398564174 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.802688138669 (Bohr^3)
GridVol     =      0.003398564174 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664552589461,  0.000217982889,  0.000000000095
B  = -2.331932325278,  4.039422975023, -0.000000000345
C  =  0.000000000099, -0.000000000108, 12.726617919326
reciprocal lattice vectors (bohr^-1)
RA =  1.346970729510,  0.777597346148, -0.000000000004
RB = -0.000072687751,  1.555424089805,  0.000000000013
RC = -0.000000000010,  0.000000000036,  0.493704246251
Required cutoff energy (Ryd) for 3D-grids = 480.6315
    Used cutoff energy (Ryd) for 3D-grids = 474.1216, 474.1914, 493.5814
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.802688138669 (Bohr^3)
GridVol     =      0.003398564174 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166591163909,  0.000007785103,  0.000000000003
  gtv_b = -0.083283297331,  0.144265106251, -0.000000000012
  gtv_c =  0.000000000001, -0.000000000001,  0.141406865770
  |gtv_a| =  0.166591164091
  |gtv_b| =  0.166578895710
  |gtv_c| =  0.141406865770
Num. of grids overlapping with atom    1 = 266282
Num. of grids overlapping with atom    2 = 266282
Num. of grids overlapping with atom    3 = 266126
Num. of grids overlapping with atom    4 = 266126

*******************************************************
             SCF calculation at MD =44                
*******************************************************

<MD=44>  Calculation of the overlap matrix
<MD=44>  Calculation of the nonlocal matrix
<MD=44>  Calculation of the VNA projector matrix

******************* MD=44  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.070427
<Band_DFT>  DM, time=0.226394
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.092918876512  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=44  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066985
<Band_DFT>  DM, time=0.214974
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.092918006863  dUele     =   0.000000869648
<DFT>  NormRD =    0.000012826646  Criterion =   0.000000010000

******************* MD=44  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067503
<Band_DFT>  DM, time=0.216452
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092917409763  dUele     =   0.000000597100
<DFT>  NormRD =    0.000008887562  Criterion =   0.000000010000

******************* MD=44  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067621
<Band_DFT>  DM, time=0.218950
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092915954200  dUele     =   0.000001455564
<DFT>  NormRD =    0.000000470750  Criterion =   0.000000010000

******************* MD=44  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.070126
<Band_DFT>  DM, time=0.216043
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092916032715  dUele     =   0.000000078516
<DFT>  NormRD =    0.000000488651  Criterion =   0.000000010000

******************* MD=44  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067346
<Band_DFT>  DM, time=0.214999
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092916030114  dUele     =   0.000000002602
<DFT>  NormRD =    0.000000033652  Criterion =   0.000000010000
<MD=44>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=44>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.63373662

                      Dx                Dy                Dz
 Total            -21.81922034      -37.78609987        0.18775519
 Core              23.71572910       41.07099346      258.78282070
 Electron         -45.53494944      -78.85709333     -258.59506552
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00000008        0.00000001        0.00000000 
       0.00000001       -0.00000006       -0.00000000 
       0.00000000       -0.00000000       -0.00001633 

*******************************************************
                Total Energy (Hartree) at MD =44        
*******************************************************

  Uele  =      -7.092916030114

  Ukin  =      16.688665472795
  UH0   =    -480.635719643816
  UH1   =       0.055905501444
  Una   =     -11.719113881259
  Unl   =      -2.145724012466
  Uxc0  =      -3.877661936425
  Uxc1  =      -3.877661936425
  Ucore =     462.139982401607
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014019581204
  Uch   =       0.000000000000
  Utot  =     -23.385347615749

  UpV   =       0.000000000000
  Enpy  =     -23.385347615749
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =44            
*******************************************************

  DFT in total      =   18.34943

  Set_OLP_Kin       =    0.72649
  Set_Nonlocal      =    1.05843
  Set_ProExpn_VNA   =    3.37261
  Set_Hamiltonian   =    1.30923
  Poisson           =    0.00367
  diagonalization   =    1.80604
  Mixing_DM         =    0.02364
  Force             =    3.64201
  Total_Energy      =    0.80653
  Set_Aden_Grid     =    0.02387
  Set_Orbitals_Grid =    0.47650
  Set_Density_Grid  =    1.61083
  RestartFileDFT    =    0.00697
  Mulliken_Charge   =    0.00076
  FFT(2D)_Density   =    0.00551

The SCF was achieved at MD=  44

*******************************************************
             MD or geometry opt. at MD =44              
*******************************************************

<Steepest_Descent>  SD_scaling= 1.230290246287
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000307731987
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46838    0.00012    0.00000   dE/da1(a.u.) =  -0.00000   -0.00000    0.00000
 a2(Ang.) =  -1.23401    2.13757   -0.00000   dE/da2(a.u.) =   0.00000   -0.00000   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.73484   dE/da3(a.u.) =   0.00000   -0.00000   -0.00031

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664557168330,  0.000219241989,  0.000000000090
B  = -2.331933299542,  4.039427180807, -0.000000000341
C  =  0.000000000097, -0.000000000106, 12.726996518988
reciprocal lattice vectors (bohr^-1)
RA =  1.346969197451,  0.777595976954, -0.000000000004
RB = -0.000073107446,  1.555422228019,  0.000000000013
RC = -0.000000000010,  0.000000000036,  0.493689559654
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.810344393199 (Bohr^3)
GridVol     =      0.003398672681 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.810344393199 (Bohr^3)
GridVol     =      0.003398672681 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664557168330,  0.000219241989,  0.000000000090
B  = -2.331933299542,  4.039427180807, -0.000000000341
C  =  0.000000000097, -0.000000000106, 12.726996518988
reciprocal lattice vectors (bohr^-1)
RA =  1.346969197451,  0.777595976954, -0.000000000004
RB = -0.000073107446,  1.555422228019,  0.000000000013
RC = -0.000000000010,  0.000000000036,  0.493689559654
Required cutoff energy (Ryd) for 3D-grids = 480.6209
    Used cutoff energy (Ryd) for 3D-grids = 474.1204, 474.1903, 493.5520
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.810344393199 (Bohr^3)
GridVol     =      0.003398672681 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166591327440,  0.000007830071,  0.000000000003
  gtv_b = -0.083283332126,  0.144265256457, -0.000000000012
  gtv_c =  0.000000000001, -0.000000000001,  0.141411072433
  |gtv_a| =  0.166591327624
  |gtv_b| =  0.166579043192
  |gtv_c| =  0.141411072433
Num. of grids overlapping with atom    1 = 266274
Num. of grids overlapping with atom    2 = 266274
Num. of grids overlapping with atom    3 = 266110
Num. of grids overlapping with atom    4 = 266110

*******************************************************
             SCF calculation at MD =45                
*******************************************************

<MD=45>  Calculation of the overlap matrix
<MD=45>  Calculation of the nonlocal matrix
<MD=45>  Calculation of the VNA projector matrix

******************* MD=45  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067731
<Band_DFT>  DM, time=0.214254
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.092926744781  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=45  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067406
<Band_DFT>  DM, time=0.218581
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.092928769363  dUele     =   0.000002024582
<DFT>  NormRD =    0.000017398392  Criterion =   0.000000010000

******************* MD=45  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.076231
<Band_DFT>  DM, time=0.270288
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092930105105  dUele     =   0.000001335742
<DFT>  NormRD =    0.000011975609  Criterion =   0.000000010000

******************* MD=45  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067608
<Band_DFT>  DM, time=0.218645
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092932765427  dUele     =   0.000002660322
<DFT>  NormRD =    0.000000115279  Criterion =   0.000000010000

******************* MD=45  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067029
<Band_DFT>  DM, time=0.216143
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092932695341  dUele     =   0.000000070087
<DFT>  NormRD =    0.000000069861  Criterion =   0.000000010000

******************* MD=45  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067459
<Band_DFT>  DM, time=0.221514
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092932713523  dUele     =   0.000000018182
<DFT>  NormRD =    0.000000042432  Criterion =   0.000000010000

******************* MD=45  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067492
<Band_DFT>  DM, time=0.218700
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092932716304  dUele     =   0.000000002781
<DFT>  NormRD =    0.000000001612  Criterion =   0.000000010000
<MD=45>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=45>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.63381206

                      Dx                Dy                Dz
 Total            -21.81926269      -37.78616263        0.18773523
 Core              23.71576575       41.07104902      258.79051914
 Electron         -45.53502844      -78.85721166     -258.60278391
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00000002       -0.00000001       -0.00000000 
      -0.00000001       -0.00000003       -0.00000000 
      -0.00000000       -0.00000000       -0.00001629 

*******************************************************
                Total Energy (Hartree) at MD =45        
*******************************************************

  Uele  =      -7.092932716304

  Ukin  =      16.688643924535
  UH0   =    -480.631484926956
  UH1   =       0.055906032252
  Una   =     -11.719095024094
  Unl   =      -2.145719366648
  Uxc0  =      -3.877658549596
  Uxc1  =      -3.877658549596
  Ucore =     462.135737792366
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014019005858
  Uch   =       0.000000000000
  Utot  =     -23.385347673596

  UpV   =       0.000000000000
  Enpy  =     -23.385347673596
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =45            
*******************************************************

  DFT in total      =   19.17784

  Set_OLP_Kin       =    0.73370
  Set_Nonlocal      =    1.07137
  Set_ProExpn_VNA   =    3.39287
  Set_Hamiltonian   =    1.53293
  Poisson           =    0.00436
  diagonalization   =    2.15997
  Mixing_DM         =    0.02766
  Force             =    3.63254
  Total_Energy      =    0.80469
  Set_Aden_Grid     =    0.02435
  Set_Orbitals_Grid =    0.48141
  Set_Density_Grid  =    1.73042
  RestartFileDFT    =    0.00300
  Mulliken_Charge   =    0.00082
  FFT(2D)_Density   =    0.00580

The SCF was achieved at MD=  45

*******************************************************
             MD or geometry opt. at MD =45              
*******************************************************

<Steepest_Descent>  SD_scaling= 3.075725615718
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000306959838
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46838    0.00012    0.00000   dE/da1(a.u.) =  -0.00000   -0.00000   -0.00000
 a2(Ang.) =  -1.23400    2.13758   -0.00000   dE/da2(a.u.) =  -0.00000   -0.00000   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.73534   dE/da3(a.u.) =  -0.00000   -0.00000   -0.00031

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664561574481,  0.000224298109,  0.000000000146
B  = -2.331930624603,  4.039432660540, -0.000000000335
C  =  0.000000000116, -0.000000000105, 12.727940643225
reciprocal lattice vectors (bohr^-1)
RA =  1.346967082385,  0.777592809116, -0.000000000006
RB = -0.000074793219,  1.555419144861,  0.000000000013
RC = -0.000000000015,  0.000000000032,  0.493652939097
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.828836126841 (Bohr^3)
GridVol     =      0.003398934752 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.828836126841 (Bohr^3)
GridVol     =      0.003398934752 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664561574481,  0.000224298109,  0.000000000146
B  = -2.331930624603,  4.039432660540, -0.000000000335
C  =  0.000000000116, -0.000000000105, 12.727940643225
reciprocal lattice vectors (bohr^-1)
RA =  1.346967082385,  0.777592809116, -0.000000000006
RB = -0.000074793219,  1.555419144861,  0.000000000013
RC = -0.000000000015,  0.000000000032,  0.493652939097
Required cutoff energy (Ryd) for 3D-grids = 480.5952
    Used cutoff energy (Ryd) for 3D-grids = 474.1183, 474.1884, 493.4788
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.828836126841 (Bohr^3)
GridVol     =      0.003398934752 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166591484803,  0.000008010647,  0.000000000005
  gtv_b = -0.083283236593,  0.144265452162, -0.000000000012
  gtv_c =  0.000000000001, -0.000000000001,  0.141421562702
  |gtv_a| =  0.166591484995
  |gtv_b| =  0.166579164919
  |gtv_c| =  0.141421562702
Num. of grids overlapping with atom    1 = 266246
Num. of grids overlapping with atom    2 = 266246
Num. of grids overlapping with atom    3 = 266096
Num. of grids overlapping with atom    4 = 266096

*******************************************************
             SCF calculation at MD =46                
*******************************************************

<MD=46>  Calculation of the overlap matrix
<MD=46>  Calculation of the nonlocal matrix
<MD=46>  Calculation of the VNA projector matrix

******************* MD=46  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066570
<Band_DFT>  DM, time=0.213909
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.093029460543  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=46  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067707
<Band_DFT>  DM, time=0.214569
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.093016141368  dUele     =   0.000013319175
<DFT>  NormRD =    0.000154409630  Criterion =   0.000000010000

******************* MD=46  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067466
<Band_DFT>  DM, time=0.218271
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093006593826  dUele     =   0.000009547542
<DFT>  NormRD =    0.000110358031  Criterion =   0.000000010000

******************* MD=46  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.078651
<Band_DFT>  DM, time=0.224300
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092979901075  dUele     =   0.000026692752
<DFT>  NormRD =    0.000010401217  Criterion =   0.000000010000

******************* MD=46  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067375
<Band_DFT>  DM, time=0.214460
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092980549266  dUele     =   0.000000648191
<DFT>  NormRD =    0.000005667806  Criterion =   0.000000010000

******************* MD=46  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066882
<Band_DFT>  DM, time=0.216118
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092981032379  dUele     =   0.000000483113
<DFT>  NormRD =    0.000000537682  Criterion =   0.000000010000

******************* MD=46  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067057
<Band_DFT>  DM, time=0.216043
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092980762834  dUele     =   0.000000269545
<DFT>  NormRD =    0.000000021160  Criterion =   0.000000010000

******************* MD=46  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067395
<Band_DFT>  DM, time=0.219249
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092980755954  dUele     =   0.000000006880
<DFT>  NormRD =    0.000000003265  Criterion =   0.000000010000
<MD=46>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=46>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.63396163

                      Dx                Dy                Dz
 Total            -21.81934758      -37.78628658        0.18768497
 Core              23.71583774       41.07115613      258.80971695
 Electron         -45.53518532      -78.85744271     -258.62203198
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00000005       -0.00000005       -0.00000000 
      -0.00000005        0.00000000        0.00000000 
      -0.00000000        0.00000000       -0.00001620 

*******************************************************
                Total Energy (Hartree) at MD =46        
*******************************************************

  Uele  =      -7.092980755954

  Ukin  =      16.688610478994
  UH0   =    -480.621329507750
  UH1   =       0.055906855880
  Una   =     -11.719069169851
  Unl   =      -2.145712114572
  Uxc0  =      -3.877652886327
  Uxc1  =      -3.877652886327
  Ucore =     462.125568834157
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014017587197
  Uch   =       0.000000000000
  Utot  =     -23.385347982994

  UpV   =       0.000000000000
  Enpy  =     -23.385347982994
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =46            
*******************************************************

  DFT in total      =   20.02461

  Set_OLP_Kin       =    0.72982
  Set_Nonlocal      =    1.06871
  Set_ProExpn_VNA   =    3.38074
  Set_Hamiltonian   =    1.91749
  Poisson           =    0.00516
  diagonalization   =    2.40281
  Mixing_DM         =    0.03104
  Force             =    3.62566
  Total_Energy      =    0.80036
  Set_Aden_Grid     =    0.02444
  Set_Orbitals_Grid =    0.47802
  Set_Density_Grid  =    2.05208
  RestartFileDFT    =    0.01116
  Mulliken_Charge   =    0.00087
  FFT(2D)_Density   =    0.00681

The SCF was achieved at MD=  46

*******************************************************
             MD or geometry opt. at MD =46              
*******************************************************

<Steepest_Descent>  SD_scaling= 3.075725615718
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000305227278
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46838    0.00012    0.00000   dE/da1(a.u.) =   0.00000   -0.00000    0.00000
 a2(Ang.) =  -1.23400    2.13758   -0.00000   dE/da2(a.u.) =  -0.00000    0.00000    0.00000
 a3(Ang.) =   0.00000   -0.00000    6.73583   dE/da3(a.u.) =  -0.00000    0.00000   -0.00031

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664557253151,  0.000230986638,  0.000000000144
B  = -2.331922405277,  4.039431802286, -0.000000000389
C  =  0.000000000126, -0.000000000122, 12.728879438582
reciprocal lattice vectors (bohr^-1)
RA =  1.346967215369,  0.777590310329, -0.000000000006
RB = -0.000077023563,  1.555418187937,  0.000000000015
RC = -0.000000000015,  0.000000000039,  0.493616530622
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.846450931457 (Bohr^3)
GridVol     =      0.003399184395 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.846450931457 (Bohr^3)
GridVol     =      0.003399184395 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664557253151,  0.000230986638,  0.000000000144
B  = -2.331922405277,  4.039431802286, -0.000000000389
C  =  0.000000000126, -0.000000000122, 12.728879438582
reciprocal lattice vectors (bohr^-1)
RA =  1.346967215369,  0.777590310329, -0.000000000006
RB = -0.000077023563,  1.555418187937,  0.000000000015
RC = -0.000000000015,  0.000000000039,  0.493616530622
Required cutoff energy (Ryd) for 3D-grids = 480.5705
    Used cutoff energy (Ryd) for 3D-grids = 474.1176, 474.1878, 493.4060
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.846450931457 (Bohr^3)
GridVol     =      0.003399184395 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166591330470,  0.000008249523,  0.000000000005
  gtv_b = -0.083282943046,  0.144265421510, -0.000000000014
  gtv_c =  0.000000000001, -0.000000000001,  0.141431993762
  |gtv_a| =  0.166591330674
  |gtv_b| =  0.166578991610
  |gtv_c| =  0.141431993762
Num. of grids overlapping with atom    1 = 266234
Num. of grids overlapping with atom    2 = 266234
Num. of grids overlapping with atom    3 = 266088
Num. of grids overlapping with atom    4 = 266088

*******************************************************
             SCF calculation at MD =47                
*******************************************************

<MD=47>  Calculation of the overlap matrix
<MD=47>  Calculation of the nonlocal matrix
<MD=47>  Calculation of the VNA projector matrix

******************* MD=47  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067365
<Band_DFT>  DM, time=0.215409
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.092694326882  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=47  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067555
<Band_DFT>  DM, time=0.216372
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.092807068703  dUele     =   0.000112741821
<DFT>  NormRD =    0.000981347920  Criterion =   0.000000010000

******************* MD=47  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066883
<Band_DFT>  DM, time=0.229390
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.092882203095  dUele     =   0.000075134392
<DFT>  NormRD =    0.000683154257  Criterion =   0.000000010000

******************* MD=47  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067900
<Band_DFT>  DM, time=0.222571
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093040433521  dUele     =   0.000158230426
<DFT>  NormRD =    0.000015428092  Criterion =   0.000000010000

******************* MD=47  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067507
<Band_DFT>  DM, time=0.215799
    1    C  MulP   1.9995  1.9995 sum   3.9991
    2    C  MulP   1.9995  1.9995 sum   3.9991
    3    C  MulP   2.0005  2.0005 sum   4.0009
    4    C  MulP   2.0005  2.0005 sum   4.0009
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093034993458  dUele     =   0.000005440063
<DFT>  NormRD =    0.000017995321  Criterion =   0.000000010000

******************* MD=47  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067780
<Band_DFT>  DM, time=0.215401
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093035742591  dUele     =   0.000000749134
<DFT>  NormRD =    0.000001634582  Criterion =   0.000000010000

******************* MD=47  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067669
<Band_DFT>  DM, time=0.214711
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093036496996  dUele     =   0.000000754405
<DFT>  NormRD =    0.000000240459  Criterion =   0.000000010000

******************* MD=47  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067597
<Band_DFT>  DM, time=0.228654
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093036651304  dUele     =   0.000000154307
<DFT>  NormRD =    0.000000008780  Criterion =   0.000000010000

******************* MD=47  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067894
<Band_DFT>  DM, time=0.219617
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093036656575  dUele     =   0.000000005271
<DFT>  NormRD =    0.000000004990  Criterion =   0.000000010000
<MD=47>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=47>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.63404937

                      Dx                Dy                Dz
 Total            -21.81939723      -37.78635947        0.18763460
 Core              23.71587737       41.07121540      258.82880640
 Electron         -45.53527460      -78.85757488     -258.64117180
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00000002       -0.00000002        0.00000000 
      -0.00000002        0.00000000       -0.00000000 
       0.00000000       -0.00000000       -0.00001611 

*******************************************************
                Total Energy (Hartree) at MD =47        
*******************************************************

  Uele  =      -7.093036656575

  Ukin  =      16.688603964480
  UH0   =    -480.611751803691
  UH1   =       0.055907020873
  Una   =     -11.719070565038
  Unl   =      -2.145711080656
  Uxc0  =      -3.877650814457
  Uxc1  =      -3.877650814457
  Ucore =     462.115991977304
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014016181509
  Uch   =       0.000000000000
  Utot  =     -23.385348297152

  UpV   =       0.000000000000
  Enpy  =     -23.385348297152
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =47            
*******************************************************

  DFT in total      =   20.85805

  Set_OLP_Kin       =    0.73407
  Set_Nonlocal      =    1.07176
  Set_ProExpn_VNA   =    3.37885
  Set_Hamiltonian   =    2.11413
  Poisson           =    0.00570
  diagonalization   =    2.71810
  Mixing_DM         =    0.03438
  Force             =    3.64029
  Total_Energy      =    0.80523
  Set_Aden_Grid     =    0.02428
  Set_Orbitals_Grid =    0.48112
  Set_Density_Grid  =    2.36382
  RestartFileDFT    =    0.00447
  Mulliken_Charge   =    0.00096
  FFT(2D)_Density   =    0.00725

The SCF was achieved at MD=  47

*******************************************************
             MD or geometry opt. at MD =47              
*******************************************************

<Steepest_Descent>  SD_scaling= 3.075725615718
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000303472779
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46838    0.00012    0.00000   dE/da1(a.u.) =   0.00000   -0.00000    0.00000
 a2(Ang.) =  -1.23400    2.13758   -0.00000   dE/da2(a.u.) =  -0.00000    0.00000   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.73633   dE/da3(a.u.) =   0.00000   -0.00000   -0.00030

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664555198152,  0.000233571048,  0.000000000135
B  = -2.331919146404,  4.039431326973, -0.000000000340
C  =  0.000000000113, -0.000000000106, 12.729812837581
reciprocal lattice vectors (bohr^-1)
RA =  1.346967378003,  0.777589409027, -0.000000000006
RB = -0.000077885365,  1.555417873514,  0.000000000013
RC = -0.000000000014,  0.000000000033,  0.493580336753
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.863981502656 (Bohr^3)
GridVol     =      0.003399432844 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.863981502656 (Bohr^3)
GridVol     =      0.003399432844 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664555198152,  0.000233571048,  0.000000000135
B  = -2.331919146404,  4.039431326973, -0.000000000340
C  =  0.000000000113, -0.000000000106, 12.729812837581
reciprocal lattice vectors (bohr^-1)
RA =  1.346967378003,  0.777589409027, -0.000000000006
RB = -0.000077885365,  1.555417873514,  0.000000000013
RC = -0.000000000014,  0.000000000033,  0.493580336753
Required cutoff energy (Ryd) for 3D-grids = 480.5462
    Used cutoff energy (Ryd) for 3D-grids = 474.1174, 474.1877, 493.3336
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.863981502656 (Bohr^3)
GridVol     =      0.003399432844 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166591257077,  0.000008341823,  0.000000000005
  gtv_b = -0.083282826657,  0.144265404535, -0.000000000012
  gtv_c =  0.000000000001, -0.000000000001,  0.141442364862
  |gtv_a| =  0.166591257286
  |gtv_b| =  0.166578918719
  |gtv_c| =  0.141442364862
Num. of grids overlapping with atom    1 = 266212
Num. of grids overlapping with atom    2 = 266212
Num. of grids overlapping with atom    3 = 266082
Num. of grids overlapping with atom    4 = 266082

*******************************************************
             SCF calculation at MD =48                
*******************************************************

<MD=48>  Calculation of the overlap matrix
<MD=48>  Calculation of the nonlocal matrix
<MD=48>  Calculation of the VNA projector matrix

******************* MD=48  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067477
<Band_DFT>  DM, time=0.215640
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.093013947003  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=48  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.078258
<Band_DFT>  DM, time=0.233456
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.093039653919  dUele     =   0.000025706916
<DFT>  NormRD =    0.000219302556  Criterion =   0.000000010000

******************* MD=48  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067626
<Band_DFT>  DM, time=0.223965
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093056789489  dUele     =   0.000017135570
<DFT>  NormRD =    0.000152543304  Criterion =   0.000000010000

******************* MD=48  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.069386
<Band_DFT>  DM, time=0.221538
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093092915113  dUele     =   0.000036125624
<DFT>  NormRD =    0.000003461071  Criterion =   0.000000010000

******************* MD=48  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067693
<Band_DFT>  DM, time=0.219118
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093091545709  dUele     =   0.000001369405
<DFT>  NormRD =    0.000004643904  Criterion =   0.000000010000

******************* MD=48  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.075815
<Band_DFT>  DM, time=0.248058
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093091774931  dUele     =   0.000000229222
<DFT>  NormRD =    0.000000463030  Criterion =   0.000000010000

******************* MD=48  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067146
<Band_DFT>  DM, time=0.214613
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093091988643  dUele     =   0.000000213713
<DFT>  NormRD =    0.000000073963  Criterion =   0.000000010000

******************* MD=48  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067698
<Band_DFT>  DM, time=0.215935
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093092042758  dUele     =   0.000000054115
<DFT>  NormRD =    0.000000007680  Criterion =   0.000000010000

******************* MD=48  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067817
<Band_DFT>  DM, time=0.219309
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093092038397  dUele     =   0.000000004362
<DFT>  NormRD =    0.000000001469  Criterion =   0.000000010000
<MD=48>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=48>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.63409234

                      Dx                Dy                Dz
 Total            -21.81942059      -37.78639586        0.18758444
 Core              23.71588960       41.07123685      258.84778612
 Electron         -45.53531019      -78.85763271     -258.66020168
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

       0.00000000       -0.00000001       -0.00000000 
      -0.00000001       -0.00000001       -0.00000000 
      -0.00000000       -0.00000000       -0.00001601 

*******************************************************
                Total Energy (Hartree) at MD =48        
*******************************************************

  Uele  =      -7.093092038397

  Ukin  =      16.688596811891
  UH0   =    -480.602218262366
  UH1   =       0.055907202798
  Una   =     -11.719071277061
  Unl   =      -2.145709875336
  Uxc0  =      -3.877648675678
  Uxc1  =      -3.877648675678
  Ucore =     462.106458969221
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014014780655
  Uch   =       0.000000000000
  Utot  =     -23.385348562865

  UpV   =       0.000000000000
  Enpy  =     -23.385348562865
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =48            
*******************************************************

  DFT in total      =   20.91643

  Set_OLP_Kin       =    0.72650
  Set_Nonlocal      =    1.05922
  Set_ProExpn_VNA   =    3.39890
  Set_Hamiltonian   =    2.10714
  Poisson           =    0.00554
  diagonalization   =    2.77071
  Mixing_DM         =    0.03478
  Force             =    3.65526
  Total_Energy      =    0.80944
  Set_Aden_Grid     =    0.02459
  Set_Orbitals_Grid =    0.49412
  Set_Density_Grid  =    2.34236
  RestartFileDFT    =    0.00298
  Mulliken_Charge   =    0.00090
  FFT(2D)_Density   =    0.00753

The SCF was achieved at MD=  48

*******************************************************
             MD or geometry opt. at MD =48              
*******************************************************

<Steepest_Descent>  SD_scaling= 3.075725615718
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000301741393
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46838    0.00012    0.00000   dE/da1(a.u.) =  -0.00000   -0.00000   -0.00000
 a2(Ang.) =  -1.23400    2.13758   -0.00000   dE/da2(a.u.) =  -0.00000   -0.00000   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.73682   dE/da3(a.u.) =  -0.00000   -0.00000   -0.00030

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664555640719,  0.000235083335,  0.000000000157
B  = -2.331918011633,  4.039432386278, -0.000000000321
C  =  0.000000000118, -0.000000000100, 12.730740911312
reciprocal lattice vectors (bohr^-1)
RA =  1.346966998144,  0.777588607429, -0.000000000006
RB = -0.000078389601,  1.555417174551,  0.000000000012
RC = -0.000000000017,  0.000000000030,  0.493544354641
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.881599468880 (Bohr^3)
GridVol     =      0.003399682532 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.881599468880 (Bohr^3)
GridVol     =      0.003399682532 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664555640719,  0.000235083335,  0.000000000157
B  = -2.331918011633,  4.039432386278, -0.000000000321
C  =  0.000000000118, -0.000000000100, 12.730740911312
reciprocal lattice vectors (bohr^-1)
RA =  1.346966998144,  0.777588607429, -0.000000000006
RB = -0.000078389601,  1.555417174551,  0.000000000012
RC = -0.000000000017,  0.000000000030,  0.493544354641
Required cutoff energy (Ryd) for 3D-grids = 480.5220
    Used cutoff energy (Ryd) for 3D-grids = 474.1170, 474.1872, 493.2617
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.881599468880 (Bohr^3)
GridVol     =      0.003399682532 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166591272883,  0.000008395833,  0.000000000006
  gtv_b = -0.083282786130,  0.144265442367, -0.000000000011
  gtv_c =  0.000000000001, -0.000000000001,  0.141452676792
  |gtv_a| =  0.166591273094
  |gtv_b| =  0.166578931222
  |gtv_c| =  0.141452676792
Num. of grids overlapping with atom    1 = 266204
Num. of grids overlapping with atom    2 = 266204
Num. of grids overlapping with atom    3 = 266078
Num. of grids overlapping with atom    4 = 266078

*******************************************************
             SCF calculation at MD =49                
*******************************************************

<MD=49>  Calculation of the overlap matrix
<MD=49>  Calculation of the nonlocal matrix
<MD=49>  Calculation of the VNA projector matrix

******************* MD=49  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067482
<Band_DFT>  DM, time=0.213755
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.093197696934  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=49  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.070117
<Band_DFT>  DM, time=0.219436
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.093183110534  dUele     =   0.000014586400
<DFT>  NormRD =    0.000149369556  Criterion =   0.000000010000

******************* MD=49  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067554
<Band_DFT>  DM, time=0.214521
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093172723815  dUele     =   0.000010386719
<DFT>  NormRD =    0.000106651087  Criterion =   0.000000010000

******************* MD=49  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068466
<Band_DFT>  DM, time=0.218423
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093144371041  dUele     =   0.000028352774
<DFT>  NormRD =    0.000010189500  Criterion =   0.000000010000

******************* MD=49  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067151
<Band_DFT>  DM, time=0.215499
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093145070638  dUele     =   0.000000699597
<DFT>  NormRD =    0.000005959973  Criterion =   0.000000010000

******************* MD=49  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067723
<Band_DFT>  DM, time=0.215599
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093145520019  dUele     =   0.000000449381
<DFT>  NormRD =    0.000000539414  Criterion =   0.000000010000

******************* MD=49  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067708
<Band_DFT>  DM, time=0.218502
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093145246095  dUele     =   0.000000273924
<DFT>  NormRD =    0.000000022798  Criterion =   0.000000010000

******************* MD=49  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066998
<Band_DFT>  DM, time=0.215379
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093145236453  dUele     =   0.000000009643
<DFT>  NormRD =    0.000000003267  Criterion =   0.000000010000
<MD=49>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=49>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.63413963

                      Dx                Dy                Dz
 Total            -21.81944665      -37.78643566        0.18753469
 Core              23.71590562       41.07126300      258.86665755
 Electron         -45.53535227      -78.85769866     -258.67912286
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00000000        0.00000000        0.00000000 
       0.00000000        0.00000000       -0.00000000 
       0.00000000       -0.00000000       -0.00001592 

*******************************************************
                Total Energy (Hartree) at MD =49        
*******************************************************

  Uele  =      -7.093145236453

  Ukin  =      16.688583388429
  UH0   =    -480.592613603520
  UH1   =       0.055907541603
  Una   =     -11.719065528195
  Unl   =      -2.145707336135
  Uxc0  =      -3.877645689097
  Uxc1  =      -3.877645689097
  Ucore =     462.096851379422
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014013383058
  Uch   =       0.000000000000
  Utot  =     -23.385348919649

  UpV   =       0.000000000000
  Enpy  =     -23.385348919649
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =49            
*******************************************************

  DFT in total      =   19.99824

  Set_OLP_Kin       =    0.72746
  Set_Nonlocal      =    1.05622
  Set_ProExpn_VNA   =    3.38398
  Set_Hamiltonian   =    1.88216
  Poisson           =    0.00517
  diagonalization   =    2.38949
  Mixing_DM         =    0.03025
  Force             =    3.63205
  Total_Energy      =    0.79641
  Set_Aden_Grid     =    0.02388
  Set_Orbitals_Grid =    0.48253
  Set_Density_Grid  =    2.07137
  RestartFileDFT    =    0.01859
  Mulliken_Charge   =    0.00083
  FFT(2D)_Density   =    0.00648

The SCF was achieved at MD=  49

*******************************************************
             MD or geometry opt. at MD =49              
*******************************************************

<Steepest_Descent>  SD_scaling= 7.689314039295
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000300030124
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46838    0.00012    0.00000   dE/da1(a.u.) =  -0.00000    0.00000   -0.00000
 a2(Ang.) =  -1.23400    2.13758   -0.00000   dE/da2(a.u.) =   0.00000    0.00000   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.73804   dE/da3(a.u.) =   0.00000   -0.00000   -0.00030

*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=     208   Average FNAN=  52.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  53   0
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  51   0
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  51   0
TFNAN=     432   Average FNAN= 108.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN 109   0
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN 107   0
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN 107   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 3 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 3 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 3 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
TFNAN=     472   Average FNAN= 118.00000
TSNAN=       0   Average SNAN=   0.00000
<truncation> CpyCell= 4 ct_AN=   1 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   2 FNAN SNAN 119   0
<truncation> CpyCell= 4 ct_AN=   3 FNAN SNAN 117   0
<truncation> CpyCell= 4 ct_AN=   4 FNAN SNAN 117   0
<Check_System> The system is bulk.
lattice vectors (bohr)
A  =  4.664555698577,  0.000233026013,  0.000000000161
B  = -2.331919958533,  4.039431643483, -0.000000000258
C  =  0.000000000108, -0.000000000080, 12.733047937159
reciprocal lattice vectors (bohr^-1)
RA =  1.346967324347,  0.777589587932, -0.000000000007
RB = -0.000077703611,  1.555417856548,  0.000000000010
RC = -0.000000000017,  0.000000000022,  0.493454932251
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.924967854250 (Bohr^3)
GridVol     =      0.003400297163 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.924967854250 (Bohr^3)
GridVol     =      0.003400297163 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  =  4.664555698577,  0.000233026013,  0.000000000161
B  = -2.331919958533,  4.039431643483, -0.000000000258
C  =  0.000000000108, -0.000000000080, 12.733047937159
reciprocal lattice vectors (bohr^-1)
RA =  1.346967324347,  0.777589587932, -0.000000000007
RB = -0.000077703611,  1.555417856548,  0.000000000010
RC = -0.000000000017,  0.000000000022,  0.493454932251
Required cutoff energy (Ryd) for 3D-grids = 480.4627
    Used cutoff energy (Ryd) for 3D-grids = 474.1174, 474.1876, 493.0830
Num. of grids of a-, b-, and c-axes = 28, 28, 90
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =    239.924967854250 (Bohr^3)
GridVol     =      0.003400297163 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.166591274949,  0.000008322358,  0.000000000006
  gtv_b = -0.083282855662,  0.144265415839, -0.000000000009
  gtv_c =  0.000000000001, -0.000000000001,  0.141478310413
  |gtv_a| =  0.166591275157
  |gtv_b| =  0.166578943010
  |gtv_c| =  0.141478310413
Num. of grids overlapping with atom    1 = 266158
Num. of grids overlapping with atom    2 = 266158
Num. of grids overlapping with atom    3 = 266032
Num. of grids overlapping with atom    4 = 266032

*******************************************************
             SCF calculation at MD =50                
*******************************************************

<MD=50>  Calculation of the overlap matrix
<MD=50>  Calculation of the nonlocal matrix
<MD=50>  Calculation of the VNA projector matrix

******************* MD=50  SCF= 1 *******************
<Restart>  Found restart files
<Poisson>  Poisson's equation using FFT...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.068325
<Band_DFT>  DM, time=0.218354
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.093415652798  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000000010000

******************* MD=50  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.070062
<Band_DFT>  DM, time=0.218340
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.300000000000
<DFT>  Uele   =   -7.093378260396  dUele     =   0.000037392402
<DFT>  NormRD =    0.000372443083  Criterion =   0.000000010000

******************* MD=50  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067880
<Band_DFT>  DM, time=0.216026
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093351681659  dUele     =   0.000026578737
<DFT>  NormRD =    0.000265795461  Criterion =   0.000000010000

******************* MD=50  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067521
<Band_DFT>  DM, time=0.215153
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093279603215  dUele     =   0.000072078445
<DFT>  NormRD =    0.000025360869  Criterion =   0.000000010000

******************* MD=50  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067696
<Band_DFT>  DM, time=0.219049
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093281389022  dUele     =   0.000001785807
<DFT>  NormRD =    0.000015147217  Criterion =   0.000000010000

******************* MD=50  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.069365
<Band_DFT>  DM, time=0.215759
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093282306894  dUele     =   0.000000917872
<DFT>  NormRD =    0.000001014826  Criterion =   0.000000010000

******************* MD=50  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067036
<Band_DFT>  DM, time=0.214501
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093281788385  dUele     =   0.000000518508
<DFT>  NormRD =    0.000000046835  Criterion =   0.000000010000

******************* MD=50  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.066875
<Band_DFT>  DM, time=0.214729
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093281775142  dUele     =   0.000000013243
<DFT>  NormRD =    0.000000007667  Criterion =   0.000000010000

******************* MD=50  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Band>  Solving the eigenvalue problem...
 KGrids1:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids2:  -0.45833  -0.37500  -0.29167  -0.20833  -0.12500  -0.04167   0.04167   0.12500   0.20833   0.29167   0.37500   0.45833 
 KGrids3:  -0.37500  -0.12500   0.12500   0.37500 
<Band_DFT>  Eigen, time=0.067858
<Band_DFT>  DM, time=0.221351
    1    C  MulP   1.9995  1.9995 sum   3.9990
    2    C  MulP   1.9995  1.9995 sum   3.9990
    3    C  MulP   2.0005  2.0005 sum   4.0010
    4    C  MulP   2.0005  2.0005 sum   4.0010
 Sum of MulP: up   =     8.00000 down          =     8.00000
              total=    16.00000 ideal(neutral)=    16.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.030000000000
<DFT>  Uele   =   -7.093281769599  dUele     =   0.000000005543
<DFT>  NormRD =    0.000000001465  Criterion =   0.000000010000
<MD=50>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
  Stress calculation #1
  Stress calculation #2
  Stress calculation #3
  Stress calculation #4
  Stress calculation #5
<MD=50>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D       43.63415686

                      Dx                Dy                Dz
 Total            -21.81945777      -37.78644975        0.18741067
 Core              23.71588639       41.07123451      258.91356858
 Electron         -45.53534415      -78.85768426     -258.72615790
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
               Stress tensor (Hartree/bohr^3)            
*******************************************************

      -0.00000003       -0.00000001        0.00000000 
      -0.00000001       -0.00000004       -0.00000000 
       0.00000000       -0.00000000       -0.00001568 

*******************************************************
                Total Energy (Hartree) at MD =50        
*******************************************************

  Uele  =      -7.093281769599

  Ukin  =      16.688564917491
  UH0   =    -480.569027533563
  UH1   =       0.055908025816
  Una   =     -11.719065941170
  Unl   =      -2.145704583578
  Uxc0  =      -3.877640225879
  Uxc1  =      -3.877640225879
  Ucore =     462.073265912710
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =      -0.014009914781
  Uch   =       0.000000000000
  Utot  =     -23.385349568831

  UpV   =       0.000000000000
  Enpy  =     -23.385349568831
  Note:

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 
  Uch:    penalty term to create a core hole
  UpV:    pressure times volume
  Enpy:   Enthalpy = Utot + UpV
  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD =50            
*******************************************************

  DFT in total      =   20.76269

  Set_OLP_Kin       =    0.72693
  Set_Nonlocal      =    1.05650
  Set_ProExpn_VNA   =    3.40337
  Set_Hamiltonian   =    2.10012
  Poisson           =    0.00524
  diagonalization   =    2.69561
  Mixing_DM         =    0.03372
  Force             =    3.66596
  Total_Energy      =    0.79761
  Set_Aden_Grid     =    0.02439
  Set_Orbitals_Grid =    0.48517
  Set_Density_Grid  =    2.28679
  RestartFileDFT    =    0.00289
  Mulliken_Charge   =    0.00093
  FFT(2D)_Density   =    0.00724

The SCF was achieved at MD=  50

*******************************************************
             MD or geometry opt. at MD =50              
*******************************************************


The geometry optimization was achieved.
<Steepest_Descent>  SD_scaling= 7.689314039295
<Steepest_Descent>  |Maximum dE/da| (Hartree/Bohr) = 0.000295398218
<Steepest_Descent>  Criterion       (Hartree/Bohr) = 0.000300000000

 Cell vectors and derivatives of total energy with respect to them
 a1(Ang.) =   2.46838    0.00012    0.00000   dE/da1(a.u.) =  -0.00000   -0.00000    0.00000
 a2(Ang.) =  -1.23400    2.13758   -0.00000   dE/da2(a.u.) =  -0.00000   -0.00000   -0.00000
 a3(Ang.) =   0.00000   -0.00000    6.73804   dE/da3(a.u.) =   0.00000   -0.00000   -0.00030

outputting data on grids to files...


***********************************************************
***********************************************************
               Computational Time (second)                 
***********************************************************
***********************************************************

                               Min_ID   Min_Time       Max_ID   Max_Time
   Total Computational Time =    11     1110.529          0     1110.545
   readfile                 =     3        1.300          5        1.300
   truncation               =     7       55.403          3       57.973
   MD_pac                   =     0        0.010          7        0.013
   OutData                  =    11        0.067          0        0.083
   DFT                      =     3     1051.057          7     1053.626

*** In DFT ***

   Set_OLP_Kin              =     4        2.664          0       36.741
   Set_Nonlocal             =     0       53.477          5       87.558
   Set_ProExpn_VNA          =     7       87.634          0      170.650
   Set_Hamiltonian          =     7      107.170          1      107.172
   Poisson                  =     7        0.270          8        0.271
   Diagonalization          =     0      137.847          7      137.855
   Mixing_DM                =     4        1.728          3        1.729
   Force                    =     5      184.452          0      184.452
   Total_Energy             =     2       40.510          0       40.511
   Set_Aden_Grid            =     0        1.222          4       84.167
   Set_Orbitals_Grid        =    11        0.000          1       24.321
   Set_Density_Grid         =     6      116.278          2      116.295
   RestartFileDFT           =     8        0.144          5       23.964
   Mulliken_Charge          =     4        0.047          3        0.047
   FFT(2D)_Density          =     0        0.362          6        0.363
   Others                   =     2      175.546          8      202.853

The calculation was normally finished.
