  ABINIT 
  
  Give name for formatted input file: 
./Si.in
  Give name for formatted output file:
Si.out
  Give root name for generic input files:
Si_i
  Give root name for generic output files:
Si_o
  Give root name for generic temporary files:
Si

.Version 7.8.2 of ABINIT 
.(sequential version, prepared for a x86_64_linux_gnu4.9 computer) 

.Copyright (C) 1998-2014 ABINIT group . 
 ABINIT comes with ABSOLUTELY NO WARRANTY.
 It is free software, and you are welcome to redistribute it
 under certain conditions (GNU General Public License,
 see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).

 ABINIT is a project of the Universite Catholique de Louvain,
 Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
 Please read ~abinit/doc/users/acknowledgments.html for suggested
 acknowledgments of the ABINIT effort.
 For more information, see http://www.abinit.org .

.Starting date : Tue 28 Jun 2016.
- ( at 16h48 )
  

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

 === Build Information === 
  Version       : 7.8.2
  Build target  : x86_64_linux_gnu4.9
  Build date    : 20140909

 === Compiler Suite === 
  C compiler       : gnu4.9
  C++ compiler     : gnu4.9
  Fortran compiler : gnu4.9
  CFLAGS           : -g -O2 -fstack-protector-strong -Wformat -Werror=format-security
  CXXFLAGS         : -g -O2 -fstack-protector-strong -Wformat -Werror=format-security
  FCFLAGS          : -g -O2 -fstack-protector-strong
  FC_LDFLAGS       : 

 === Optimizations === 
  Debug level        : basic
  Optimization level : standard
  Architecture       : intel_core2

 === Multicore === 
  Parallel build : no
  Parallel I/O   : no
  openMP support : no
  GPU support    : no

 === Connectors / Fallbacks === 
  Connectors on : yes
  Fallbacks on  : yes
  DFT flavor    : none
  FFT flavor    : none
  LINALG flavor : netlib
  MATH flavor   : none
  TIMER flavor  : abinit
  TRIO flavor   : none

 === Experimental features === 
  Bindings            : @enable_bindings@
  Exports             : no
  GW double-precision : no

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 Default optimizations:
   --- None ---


 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 CPP options activated during the build:

                    CC_GNU                   CXX_GNU                    FC_GNU
 
 HAVE_FC_ALLOCATABLE_DT...             HAVE_FC_ASYNC         HAVE_FC_BACKTRACE
 
  HAVE_FC_COMMAND_ARGUMENT      HAVE_FC_COMMAND_LINE        HAVE_FC_CONTIGUOUS
 
           HAVE_FC_CPUTIME              HAVE_FC_EXIT             HAVE_FC_FLUSH
 
             HAVE_FC_GAMMA            HAVE_FC_GETENV          HAVE_FC_INT_QUAD
 
             HAVE_FC_IOMSG     HAVE_FC_ISO_C_BINDING           HAVE_FC_PRIVATE
 
         HAVE_FC_PROTECTED         HAVE_FC_STREAM_IO            HAVE_FC_SYSTEM
 
          HAVE_FORTRAN2003        HAVE_LIBPAW_ABINIT               HAVE_LINALG
 
        HAVE_LINALG_SERIAL             HAVE_OS_LINUX                HAVE_TIMER
 
         HAVE_TIMER_ABINIT         HAVE_TIMER_SERIAL              USE_MACROAVE
 
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

- input  file    -> ./Si.in
- output file    -> Si.out
- root for input  files -> Si_i
- root for output files -> Si_o

-instrng :    55 lines of input have been read from file ./Si.in


 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   1 , psp file is ./14si.pspnc
  read the values zionpsp=  4.0 , pspcod=   1 , lmax=   2

 inpspheads: deduce mpsang  =   3, n1xccc  =2501.

 invars1m : enter jdtset=0
 invars1 : treat image number     1

 symlatt : the Bravais lattice is cF (face-centered cubic)
  xred   is defined in input file
 ingeo : takes atomic coordinates from input array xred

 symlatt : the Bravais lattice is cF (face-centered cubic)

 symlatt : the Bravais lattice is cF (face-centered cubic)
 symspgr : spgroup= 227  Fd -3 m   (=Oh^7)
       Simple Lattice Grid
 invars2: take the default value of fband=  1.25000000E-01
       Simple Lattice Grid
  dtset%nelect=   8.0000000000000000     
 chkneu : initialized the occupation numbers for occopt=    1
    spin-unpolarized case :
  2.00  2.00  2.00  2.00  0.00
mpi_setup: mkmem  undefined in the input file.Use default mkmem  = nkpt
 mpi_setup: With nkpt_me=2 and mkmem  = 2, ground state wf handled in core.
mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt
 mpi_setup: With nkpt_me=2 and mkqmem = 2, ground state wf handled in core.
mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt
 mpi_setup: With nkpt_me=2 and mk1mem = 2, ground state wf handled in core.

--- !COMMENT
message: |
    The second and third dimension of the FFT grid: 0, 0
    were imposed to be multiple of the number of processors for the FFT: 1
src_file: Subroutine Unknown
src_line: 0
...

 For input ecut=  8.000000E+00 best grid ngfft=      20      20      20
       max ecut=  9.523667E+00

 ==== FFT mesh ====
  FFT mesh divisions ........................    20   20   20
  Augmented FFT divisions ...................    21   21   20
  FFT algorithm .............................   112
  FFT cache size ............................    16
 getmpw: optimal value of mpw=     289

 Symmetries : space group Fd -3 m (#227); Bravais cF (face-center cubic)

 getdim_nloc : deduce lmnmax  =   4, lnmax  =   2,
                      lmnmaxso=   4, lnmaxso=   2.
memory : analysis of memory needs
================================================================================
 Values of the parameters that define the memory need of the present run
   intxc =         0  ionmov =         0    iscf =         7 xclevel =         1
  lmnmax =         2   lnmax =         2   mband =         5  mffmem =         1
P  mgfft =        20   mkmem =         2 mpssoang=         3     mpw =       289
  mqgrid =      3001   natom =         2    nfft =      8000    nkpt =         2
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =         1
    nsym =        48  n1xccc =      2501  ntypat =         1  occopt =         1
================================================================================
P This job should need less than                       2.905 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
_ WF disk file :      0.046 Mbytes ; DEN or POT disk file :      0.063 Mbytes.
================================================================================

 Biggest array : f_fftgr(disk), with      0.9786 MBytes.
 memana : allocated an array of      0.979 Mbytes, for testing purposes.
 memana : allocated       2.905 Mbytes, for testing purposes. 
 The job will continue.
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values                                      
-   accesswff0 =  0 , fftalg0 =112 , wfoptalg0 =  0
-
- outvars: echo of global parameters not present in the input file              
-  max_nthreads =    0
-
 -outvars: echo values of preprocessed input variables --------
            acell      1.0180000000E+01  1.0180000000E+01  1.0180000000E+01 Bohr
              amu      2.80855000E+01
           diemac      1.20000000E+01
             ecut      8.00000000E+00 Hartree
-          fftalg         112
              kpt     -2.50000000E-01  5.00000000E-01  0.00000000E+00
                      -2.50000000E-01  0.00000000E+00  0.00000000E+00
         kptrlatt        2   -2    2     -2    2    2     -2   -2    2
          kptrlen      2.03600000E+01
P           mkmem           2
            natom           2
            nband           5
            ngfft          20      20      20
             nkpt           2
            nstep          10
             nsym          48
           ntypat           1
              occ      2.000000  2.000000  2.000000  2.000000  0.000000
            rprim      0.0000000000E+00  5.0000000000E-01  5.0000000000E-01
                       5.0000000000E-01  0.0000000000E+00  5.0000000000E-01
                       5.0000000000E-01  5.0000000000E-01  0.0000000000E+00
           shiftk      5.00000000E-01  5.00000000E-01  5.00000000E-01
          spgroup         227
           symrel      1  0  0   0  1  0   0  0  1      -1  0  0   0 -1  0   0  0 -1
                       0 -1  1   0 -1  0   1 -1  0       0  1 -1   0  1  0  -1  1  0
                      -1  0  0  -1  0  1  -1  1  0       1  0  0   1  0 -1   1 -1  0
                       0  1 -1   1  0 -1   0  0 -1       0 -1  1  -1  0  1   0  0  1
                      -1  0  0  -1  1  0  -1  0  1       1  0  0   1 -1  0   1  0 -1
                       0 -1  1   1 -1  0   0 -1  0       0  1 -1  -1  1  0   0  1  0
                       1  0  0   0  0  1   0  1  0      -1  0  0   0  0 -1   0 -1  0
                       0  1 -1   0  0 -1   1  0 -1       0 -1  1   0  0  1  -1  0  1
                      -1  0  1  -1  1  0  -1  0  0       1  0 -1   1 -1  0   1  0  0
                       0 -1  0   1 -1  0   0 -1  1       0  1  0  -1  1  0   0  1 -1
                       1  0 -1   0  0 -1   0  1 -1      -1  0  1   0  0  1   0 -1  1
                       0  1  0   0  0  1   1  0  0       0 -1  0   0  0 -1  -1  0  0
                       1  0 -1   0  1 -1   0  0 -1      -1  0  1   0 -1  1   0  0  1
                       0 -1  0   0 -1  1   1 -1  0       0  1  0   0  1 -1  -1  1  0
                      -1  0  1  -1  0  0  -1  1  0       1  0 -1   1  0  0   1 -1  0
                       0  1  0   1  0  0   0  0  1       0 -1  0  -1  0  0   0  0 -1
                       0  0 -1   0  1 -1   1  0 -1       0  0  1   0 -1  1  -1  0  1
                       1 -1  0   0 -1  1   0 -1  0      -1  1  0   0  1 -1   0  1  0
                       0  0  1   1  0  0   0  1  0       0  0 -1  -1  0  0   0 -1  0
                      -1  1  0  -1  0  0  -1  0  1       1 -1  0   1  0  0   1  0 -1
                       0  0  1   0  1  0   1  0  0       0  0 -1   0 -1  0  -1  0  0
                       1 -1  0   0 -1  0   0 -1  1      -1  1  0   0  1  0   0  1 -1
                       0  0 -1   1  0 -1   0  1 -1       0  0  1  -1  0  1   0 -1  1
                      -1  1  0  -1  0  1  -1  0  0       1 -1  0   1  0 -1   1  0  0
            tnons      0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
           toldfe      1.00000000E-06 Hartree
            typat      1  1
              wtk        0.75000    0.25000
           xangst      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       1.3467559959E+00  1.3467559959E+00  1.3467559959E+00
            xcart      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       2.5450000000E+00  2.5450000000E+00  2.5450000000E+00
             xred      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       2.5000000000E-01  2.5000000000E-01  2.5000000000E-01
            znucl       14.00000

================================================================================

 chkinp: machine precision is   2.2204460492503131E-16

 chkinp: Checking input parameters for consistency.
 DATA TYPE INFORMATION: 
 REAL:      Data type name: REAL(DP) 
            Kind value:      8
            Precision:      15
            Smallest nonnegligible quantity relative to 1:  0.22204460E-15
            Smallest positive number:                       0.22250739-307
            Largest representable number:                   0.17976931+309
 INTEGER:   Data type name: INTEGER(default) 
            Kind value: 4
            Bit size:   32
            Largest representable number: 2147483647
 LOGICAL:   Data type name: LOGICAL 
            Kind value: 4
 CHARACTER: Data type name: CHARACTER             Kind value: 1

  ==== OpenMP parallelism is OFF ====
 
  MPI-IO support is OFF

================================================================================
== DATASET  1 ==================================================================
-   nproc =    1


 getdim_nloc : deduce lmnmax  =   4, lnmax  =   2,
                      lmnmaxso=   4, lnmaxso=   2.
 Exchange-correlation functional for the present dataset will be:
  LDA: new Teter (4/93) with spin-polarized option - ixc=1
 Citation for XC functional:
  S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)

 Unit cell volume ucvol=  2.6374446E+02 bohr^3
 Angles (23,13,12)=  6.00000000E+01  6.00000000E+01  6.00000000E+01 degrees

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  20  20  20
         ecut(hartree)=      8.000   => boxcut(ratio)=   2.18216
- pspini: atom type   1  psp file is ./14si.pspnc
- pspatm: opening atomic psp file    ./14si.pspnc
-  Troullier-Martins psp for element  Si        Thu Oct 27 17:31:21 EDT 1994
- 14.00000   4.00000    940714                znucl, zion, pspdat
    1    1    2    2      2001   0.00000      pspcod,pspxc,lmax,lloc,mmax,r2well
    0   5.907  14.692    1   2.0872718        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2, epsatm
    1   2.617   4.181    1   2.0872718        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2, epsatm
    2   0.000   0.000    0   2.0872718        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2, epsatm
    1.80626423934776    0.22824404341771    1.17378968127746   rchrg,fchrg,qchrg
 pspatm: epsatm=    1.43386982
         --- l  ekb(1:nproj) -->
             0    3.287949
             1    1.849886
 pspatm: atomic psp has been read  and splines computed

   2.29419171E+01                                ecore*ucvol(ha*bohr**3)
   1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2
   1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2
   2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1
   2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1
 wfconv:     5 bands initialized randomly with npw=   283, for ikpt=     1
 wfconv:     5 bands initialized randomly with npw=   289, for ikpt=     2

_setup2: Arith. and geom. avg. npw (full set) are     284.500     284.488
 initro : for itypat=  1, take decay length=      1.1000,
 initro : indeed, coreel=     10.0000, nval=  4 and densty=  0.0000E+00.

================================================================================

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  20  20  20
         ecut(hartree)=      8.000   => boxcut(ratio)=   2.18216

 ITER STEP NUMBER     1
 vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 0  1
 Non-SCF iterations; kpt #     1  , k= ( -0.25000  0.50000  0.00000  ), band residuals:
 res:  2.20E-02  2.77E-02  2.68E-02  4.76E-02  1.55E-02
 ene: -1.34E-01 -2.21E-02  8.50E-02  1.23E-01  2.73E-01
 res:  1.85E-04  2.60E-04  1.81E-04  6.85E-05  1.80E-04
 ene: -1.45E-01 -3.88E-02  6.88E-02  1.15E-01  2.65E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =1
     eigenvalues (hartree) for    5  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -1.4519E-01 -3.8765E-02  6.8812E-02  1.1489E-01  2.6514E-01
 Non-SCF iterations; kpt #     2  , k= ( -0.25000  0.00000  0.00000  ), band residuals:
 res:  5.96E-02  1.89E-02  2.34E-02  5.48E-02  2.71E-02
 ene: -1.79E-01  6.19E-02  1.72E-01  1.91E-01  3.13E-01
 res:  5.25E-04  1.54E-04  7.96E-05  3.78E-04  1.40E-03
 ene: -2.16E-01  5.25E-02  1.66E-01  1.66E-01  2.81E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =2
     eigenvalues (hartree) for    5  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -2.1557E-01  5.2530E-02  1.6597E-01  1.6606E-01  2.8147E-01
 Total charge density [el/Bohr^3]
,     Maximum=    9.4507E-02  at reduced coord.    0.1000    0.1000    0.7000
,     Minimum=    2.7016E-03  at reduced coord.    0.5000    0.5000    0.5000
,  Integrated=    8.0000E+00
 ETOT  1  -8.8611673348311    -8.861E+00 1.404E-03 6.305E+00
 scprqt: <Vxc>= -3.5272105E-01 hartree

Simple mixing update:
  residual square of the potential :   2.7174443035191391

 ITER STEP NUMBER     2
 vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 0  2
 Non-SCF iterations; kpt #     1  , k= ( -0.25000  0.50000  0.00000  ), band residuals:
 res:  1.91E-05  2.37E-05  1.37E-05  6.64E-07  3.36E-05
 ene: -1.21E-01 -1.48E-02  8.92E-02  1.39E-01  2.77E-01
 res:  2.36E-10  9.02E-11  4.06E-11  1.53E-11  3.41E-09
 ene: -1.21E-01 -1.48E-02  8.92E-02  1.39E-01  2.77E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =3
     eigenvalues (hartree) for    5  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -1.2119E-01 -1.4822E-02  8.9204E-02  1.3936E-01  2.7665E-01
 Non-SCF iterations; kpt #     2  , k= ( -0.25000  0.00000  0.00000  ), band residuals:
 res:  2.55E-05  3.74E-05  1.51E-06  2.43E-06  9.16E-05
 ene: -1.93E-01  7.60E-02  1.94E-01  1.94E-01  2.97E-01
 res:  1.63E-09  2.12E-09  8.64E-10  1.45E-09  8.03E-07
 ene: -1.93E-01  7.60E-02  1.94E-01  1.94E-01  2.97E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =4
     eigenvalues (hartree) for    5  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -1.9349E-01  7.6022E-02  1.9385E-01  1.9385E-01  2.9737E-01
 Total charge density [el/Bohr^3]
,     Maximum=    8.8048E-02  at reduced coord.    0.1000    0.1000    0.7000
,     Minimum=    3.1842E-03  at reduced coord.    0.5000    0.5000    0.5000
,  Integrated=    8.0000E+00
 ETOT  2  -8.8661434670646    -4.976E-03 8.033E-07 1.677E-01
 scprqt: <Vxc>= -3.5516885E-01 hartree

 Pulay update with  1 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.16     -0.156

 ITER STEP NUMBER     3
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  3
 Non-SCF iterations; kpt #     1  , k= ( -0.25000  0.50000  0.00000  ), band residuals:
 res:  4.28E-07  4.87E-07  2.99E-07  9.52E-09  6.16E-07
 ene: -1.22E-01 -1.53E-02  8.83E-02  1.39E-01  2.74E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =5
     eigenvalues (hartree) for    5  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -1.2159E-01 -1.5277E-02  8.8270E-02  1.3906E-01  2.7440E-01
 Non-SCF iterations; kpt #     2  , k= ( -0.25000  0.00000  0.00000  ), band residuals:
 res:  6.01E-07  5.96E-07  2.05E-08  2.05E-08  9.95E-07
 ene: -1.94E-01  7.55E-02  1.94E-01  1.94E-01  2.96E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =6
     eigenvalues (hartree) for    5  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -1.9415E-01  7.5486E-02  1.9390E-01  1.9390E-01  2.9587E-01
 Total charge density [el/Bohr^3]
,     Maximum=    8.7481E-02  at reduced coord.    0.1000    0.1000    0.7000
,     Minimum=    3.2933E-03  at reduced coord.    0.5000    0.5000    0.5000
,  Integrated=    8.0000E+00
 ETOT  3  -8.8662229341317    -7.947E-05 9.947E-07 3.183E-03
 scprqt: <Vxc>= -3.5550309E-01 hartree

 Pulay update with  2 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.23     -0.246      0.177E-01

 ITER STEP NUMBER     4
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  4
 Non-SCF iterations; kpt #     1  , k= ( -0.25000  0.50000  0.00000  ), band residuals:
 res:  6.46E-09  6.94E-09  5.07E-09  1.54E-10  9.98E-09
 ene: -1.22E-01 -1.54E-02  8.81E-02  1.39E-01  2.74E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =7
     eigenvalues (hartree) for    5  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -1.2167E-01 -1.5363E-02  8.8124E-02  1.3899E-01  2.7410E-01
 Non-SCF iterations; kpt #     2  , k= ( -0.25000  0.00000  0.00000  ), band residuals:
 res:  9.95E-09  7.14E-09  8.45E-11  8.44E-11  1.70E-08
 ene: -1.94E-01  7.54E-02  1.94E-01  1.94E-01  2.96E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =8
     eigenvalues (hartree) for    5  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -1.9426E-01  7.5387E-02  1.9385E-01  1.9385E-01  2.9569E-01
 Total charge density [el/Bohr^3]
,     Maximum=    8.7470E-02  at reduced coord.    0.1000    0.1000    0.7000
,     Minimum=    3.3112E-03  at reduced coord.    0.5000    0.5000    0.5000
,  Integrated=    8.0000E+00
 ETOT  4  -8.8662238905505    -9.564E-07 1.695E-08 1.262E-05
 scprqt: <Vxc>= -3.5554069E-01 hartree

 Pulay update with  3 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.18     -0.210      0.373E-01 -0.305E-02

 ITER STEP NUMBER     5
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  5
 Non-SCF iterations; kpt #     1  , k= ( -0.25000  0.50000  0.00000  ), band residuals:
 res:  4.33E-11  4.73E-11  2.66E-11  2.70E-12  7.22E-11
 ene: -1.22E-01 -1.54E-02  8.81E-02  1.39E-01  2.74E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =9
     eigenvalues (hartree) for    5  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -1.2169E-01 -1.5386E-02  8.8095E-02  1.3897E-01  2.7407E-01
 Non-SCF iterations; kpt #     2  , k= ( -0.25000  0.00000  0.00000  ), band residuals:
 res:  6.13E-11  6.35E-11  1.91E-12  1.91E-12  2.57E-10
 ene: -1.94E-01  7.54E-02  1.94E-01  1.94E-01  2.96E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =10
     eigenvalues (hartree) for    5  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -1.9429E-01  7.5363E-02  1.9383E-01  1.9383E-01  2.9567E-01
 Total charge density [el/Bohr^3]
,     Maximum=    8.7467E-02  at reduced coord.    0.1000    0.1000    0.7000
,     Minimum=    3.3124E-03  at reduced coord.    0.5000    0.5000    0.5000
,  Integrated=    8.0000E+00
 ETOT  5  -8.8662238959759    -5.425E-09 2.572E-10 1.890E-08
 scprqt: <Vxc>= -3.5554355E-01 hartree

 At SCF step    5, etot is converged : 
  for the second time, diff in etot=  5.425E-09 < toldfe=  1.000E-06

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)= -1.90523665E-05  sigma(3 2)=  0.00000000E+00
  sigma(2 2)= -1.90523665E-05  sigma(3 1)=  0.00000000E+00
  sigma(3 3)= -1.90523665E-05  sigma(2 1)=  0.00000000E+00

   1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2
   1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2
   2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1
   2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1
 ioarr: writing density data
ioarr: file name is Si_o_DEN
ioarr: data written to disk file Si_o_DEN
================================================================================

 ----iterations are completed or convergence reached----


 outwf: write wavefunction to file Si_o_WFK, with accesswff -1
 outwf with iomode: -1, cpu:     0.00, wall:     0.00

 === Gap info ===
  >>>> For spin  1
   Minimum optical gap =   2.7711 [eV], located at k-point      :  -0.2500  0.0000  0.0000
   Fundamental gap     =   2.1834 [eV], Top of valence bands at :  -0.2500  0.0000  0.0000
                                        Bottom of conduction at :  -0.2500  0.5000  0.0000

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)= -1.90523665E-05  sigma(3 2)=  0.00000000E+00
  sigma(2 2)= -1.90523665E-05  sigma(3 1)=  0.00000000E+00
  sigma(3 3)= -1.90523665E-05  sigma(2 1)=  0.00000000E+00

-Cartesian components of stress tensor (GPa)         [Pressure=  5.6054E-01 GPa]
- sigma(1 1)= -5.60539879E-01  sigma(3 2)=  0.00000000E+00
- sigma(2 2)= -5.60539879E-01  sigma(3 1)=  0.00000000E+00
- sigma(3 3)= -5.60539879E-01  sigma(2 1)=  0.00000000E+00

== END DATASET(S) ==============================================================
================================================================================
  
 -outvars: echo values of variables after computation  --------
            acell      1.0180000000E+01  1.0180000000E+01  1.0180000000E+01 Bohr
              amu      2.80855000E+01
           diemac      1.20000000E+01
             ecut      8.00000000E+00 Hartree
           etotal     -8.8662238960E+00
            fcart     -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
                      -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-          fftalg         112
              kpt     -2.50000000E-01  5.00000000E-01  0.00000000E+00
                      -2.50000000E-01  0.00000000E+00  0.00000000E+00
         kptrlatt        2   -2    2     -2    2    2     -2   -2    2
          kptrlen      2.03600000E+01
P           mkmem           2
            natom           2
            nband           5
            ngfft          20      20      20
             nkpt           2
            nstep          10
             nsym          48
           ntypat           1
              occ      2.000000  2.000000  2.000000  2.000000  0.000000
            rprim      0.0000000000E+00  5.0000000000E-01  5.0000000000E-01
                       5.0000000000E-01  0.0000000000E+00  5.0000000000E-01
                       5.0000000000E-01  5.0000000000E-01  0.0000000000E+00
           shiftk      5.00000000E-01  5.00000000E-01  5.00000000E-01
          spgroup         227
           strten     -1.9052366455E-05 -1.9052366455E-05 -1.9052366455E-05
                       0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
           symrel      1  0  0   0  1  0   0  0  1      -1  0  0   0 -1  0   0  0 -1
                       0 -1  1   0 -1  0   1 -1  0       0  1 -1   0  1  0  -1  1  0
                      -1  0  0  -1  0  1  -1  1  0       1  0  0   1  0 -1   1 -1  0
                       0  1 -1   1  0 -1   0  0 -1       0 -1  1  -1  0  1   0  0  1
                      -1  0  0  -1  1  0  -1  0  1       1  0  0   1 -1  0   1  0 -1
                       0 -1  1   1 -1  0   0 -1  0       0  1 -1  -1  1  0   0  1  0
                       1  0  0   0  0  1   0  1  0      -1  0  0   0  0 -1   0 -1  0
                       0  1 -1   0  0 -1   1  0 -1       0 -1  1   0  0  1  -1  0  1
                      -1  0  1  -1  1  0  -1  0  0       1  0 -1   1 -1  0   1  0  0
                       0 -1  0   1 -1  0   0 -1  1       0  1  0  -1  1  0   0  1 -1
                       1  0 -1   0  0 -1   0  1 -1      -1  0  1   0  0  1   0 -1  1
                       0  1  0   0  0  1   1  0  0       0 -1  0   0  0 -1  -1  0  0
                       1  0 -1   0  1 -1   0  0 -1      -1  0  1   0 -1  1   0  0  1
                       0 -1  0   0 -1  1   1 -1  0       0  1  0   0  1 -1  -1  1  0
                      -1  0  1  -1  0  0  -1  1  0       1  0 -1   1  0  0   1 -1  0
                       0  1  0   1  0  0   0  0  1       0 -1  0  -1  0  0   0  0 -1
                       0  0 -1   0  1 -1   1  0 -1       0  0  1   0 -1  1  -1  0  1
                       1 -1  0   0 -1  1   0 -1  0      -1  1  0   0  1 -1   0  1  0
                       0  0  1   1  0  0   0  1  0       0  0 -1  -1  0  0   0 -1  0
                      -1  1  0  -1  0  0  -1  0  1       1 -1  0   1  0  0   1  0 -1
                       0  0  1   0  1  0   1  0  0       0  0 -1   0 -1  0  -1  0  0
                       1 -1  0   0 -1  0   0 -1  1      -1  1  0   0  1  0   0  1 -1
                       0  0 -1   1  0 -1   0  1 -1       0  0  1  -1  0  1   0 -1  1
                      -1  1  0  -1  0  1  -1  0  0       1 -1  0   1  0 -1   1  0  0
            tnons      0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
           toldfe      1.00000000E-06 Hartree
            typat      1  1
              wtk        0.75000    0.25000
           xangst      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       1.3467559959E+00  1.3467559959E+00  1.3467559959E+00
            xcart      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       2.5450000000E+00  2.5450000000E+00  2.5450000000E+00
             xred      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       2.5000000000E-01  2.5000000000E-01  2.5000000000E-01
            znucl       14.00000

================================================================================
  

================================================================================

 Suggested references for the acknowledgment of ABINIT usage.

 The users of ABINIT have little formal obligations with respect to the ABINIT group
 (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
 However, it is common practice in the scientific literature,
 to acknowledge the efforts of people that have made the research possible.
 In this spirit, please find below suggested citations of work written by ABINIT developers,
 corresponding to implementations inside of ABINIT that you have used in the present run.
 Note also that it will be of great value to readers of publications presenting these results,
 to read papers enabling them to understand the theoretical formalism and details
 of the ABINIT implementation.
 For information on why they are suggested, see also http://www.abinit.org/about/?text=acknowledgments.

 [1] ABINIT : First-principles approach of materials and nanosystem properties.
 X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
 D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
 S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
 M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
 M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
 Computer Phys. Comm. 180, 2582-2615 (2009).
 Comment : the third generic paper describing the ABINIT project.
 Note that a version of this paper, that is not formatted for Computer Phys. Comm. 
 is available at http://www.abinit.org/about/ABINIT_CPC_v10.pdf .
 The licence allows the authors to put it on the Web.

 [2] A brief introduction to the ABINIT software package.
 X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
 M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
 L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
 Z. Kristallogr. 220, 558-562 (2005).
 Comment : the second generic paper describing the ABINIT project. Note that this paper
 should be cited especially if you are using the GW part of ABINIT, as several authors
 of this part are not in the list of authors of the first or third paper.
 The .pdf of the latter paper is available at http://www.abinit.org/about/zfk_0505-06_558-562.pdf.
 Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
 the licence allows the authors to put it on the Web).


 And optionally :

 [3] First-principles computation of material properties : the ABINIT software project. 
 X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic,
 M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan.
 Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7
 Comment : the original paper describing the ABINIT project.

 [4] Fast radix 2, 3, 4 and 5 kernels for Fast Fourier Transformations
 on computers with overlapping multiply-add instructions.
 S. Goedecker, SIAM J. on Scientific Computing 18, 1605 (1997).

 Calculation completed.
.Delivered    0 WARNINGs and   1 COMMENTs to log file.
--- !FinalSummary
start_date: Tue Jun 28 16:48:23 2016
end_date: Tue Jun 28 16:48:23 2016
overall_cpu_time:           1.4
overall_wall_time:           0.5
...
