  ABINIT 
  
  Give name for formatted input file: 
Fe.in
  Give name for formatted output file:
Fe.out
  Give root name for generic input files:
Fe_i
  Give root name for generic output files:
Fe_o
  Give root name for generic temporary files:
Fe_1

.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 16h47 )
  

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

 === 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    -> Fe.in
- output file    -> Fe.out
- root for input  files -> Fe_i
- root for output files -> Fe_o

-instrng :    28 lines of input have been read from file Fe.in


 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   1 , psp file is ./26fe.pspnc
  read the values zionpsp=  8.0 , pspcod=   1 , lmax=   2

 inpspheads: deduce mpsang  =   3, n1xccc  =2501.

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

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

 symlatt : the Bravais lattice is cI (body-centered cubic)

 symlatt : the Bravais lattice is cI (body-centered cubic)
 symspgr : spgroup= 229  Im -3 m   (=Oh^9)
       Simple Lattice Grid

 invars1m : enter jdtset=2
 invars1 : treat image number     1

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

 symlatt : the Bravais lattice is cI (body-centered cubic)

 symlatt : the Bravais lattice is cI (body-centered cubic)
 symspgr : spgroup= 229  Im -3 m   (=Oh^9)
       Simple Lattice Grid
       Simple Lattice Grid
  dtset%nelect=   8.0000000000000000     
 chkneu : initialized the occupation numbers for occopt=    3
    spin-unpolarized case :
  2.00  2.00  2.00  2.00  0.00  0.00  0.00  0.00
       Simple Lattice Grid
  dtset%nelect=   8.0000000000000000     
 chkneu : initialized the occupation numbers for occopt=    3
    spin up   values :
  1.00  1.00  1.00  1.00  0.00  0.00  0.00  0.00
    spin down values :
  1.00  1.00  1.00  1.00  0.00  0.00  0.00  0.00
mpi_setup: mkmem  undefined in the input file.Use default mkmem  = nkpt
 mpi_setup: With nkpt_me=6 and mkmem  = 6, ground state wf handled in core.
mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt
 mpi_setup: With nkpt_me=6 and mkqmem = 6, ground state wf handled in core.
mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt
 mpi_setup: With nkpt_me=6 and mk1mem = 6, 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=  1.800000E+01 best grid ngfft=      18      18      18
       max ecut=  1.814241E+01

 ==== FFT mesh ====
  FFT mesh divisions ........................    18   18   18
  Augmented FFT divisions ...................    19   19   18
  FFT algorithm .............................   112
  FFT cache size ............................    16
 getmpw: optimal value of mpw=     301
mpi_setup: mkmem  undefined in the input file.Use default mkmem  = nkpt
 mpi_setup: With nkpt_me=6 and mkmem  = 6, ground state wf handled in core.
mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt
 mpi_setup: With nkpt_me=6 and mkqmem = 6, ground state wf handled in core.
mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt
 mpi_setup: With nkpt_me=6 and mk1mem = 6, ground state wf handled in core.
 For input ecut=  1.800000E+01 best grid ngfft=      18      18      18
       max ecut=  1.814241E+01

 ==== FFT mesh ====
  FFT mesh divisions ........................    18   18   18
  Augmented FFT divisions ...................    19   19   18
  FFT algorithm .............................   112
  FFT cache size ............................    16
 getmpw: optimal value of mpw=     301

 DATASET    1 : space group Im -3 m (#229); Bravais cI (body-center cubic)

 getdim_nloc : deduce lmnmax  =   8, lnmax  =   2,
                      lmnmaxso=   8, lnmaxso=   2.
memory : analysis of memory needs
================================================================================
 Values of the parameters that define the memory need for DATASET  1.
   intxc =         0  ionmov =         0    iscf =         5 xclevel =         1
  lmnmax =         2   lnmax =         2   mband =         8  mffmem =         1
P  mgfft =        18   mkmem =         6 mpssoang=         3     mpw =       301
  mqgrid =      3001   natom =         1    nfft =      5832    nkpt =         6
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =         1
    nsym =        48  n1xccc =      2501  ntypat =         1  occopt =         3
================================================================================
P This job should need less than                       2.967 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
_ WF disk file :      0.222 Mbytes ; DEN or POT disk file :      0.046 Mbytes.
================================================================================

 Biggest array : f_fftgr(disk), with      0.4469 MBytes.
 memana : allocated an array of      0.447 Mbytes, for testing purposes.
 memana : allocated       2.967 Mbytes, for testing purposes. 
 The job will continue.

 DATASET    2 : space group Im -3 m (#229); Bravais cI (body-center cubic)

 getdim_nloc : deduce lmnmax  =   8, lnmax  =   2,
                      lmnmaxso=   8, lnmaxso=   2.
memory : analysis of memory needs
================================================================================
 Values of the parameters that define the memory need for DATASET  2.
   intxc =         0  ionmov =         0    iscf =         5 xclevel =         1
  lmnmax =         2   lnmax =         2   mband =         8  mffmem =         1
P  mgfft =        18   mkmem =         6 mpssoang=         3     mpw =       301
  mqgrid =      3001   natom =         1    nfft =      5832    nkpt =         6
  nloalg =         4  nspden =         2 nspinor =         1  nsppol =         2
    nsym =        48  n1xccc =      2501  ntypat =         1  occopt =         3
================================================================================
P This job should need less than                       3.817 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
_ WF disk file :      0.443 Mbytes ; DEN or POT disk file :      0.091 Mbytes.
================================================================================

 Biggest array : f_fftgr(disk), with      0.8919 MBytes.
 memana : allocated an array of      0.892 Mbytes, for testing purposes.
 memana : allocated       3.817 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      5.4200000000E+00  5.4200000000E+00  5.4200000000E+00 Bohr
              amu      5.58470000E+01
        bs_loband1          0
        bs_loband2          0       0
             ecut      1.80000000E+01 Hartree
-          fftalg         112
             iscf           5
           jdtset        1    2
              kpt      1.25000000E-01  1.25000000E-01  1.25000000E-01
                       3.75000000E-01  1.25000000E-01  1.25000000E-01
                      -1.25000000E-01  1.25000000E-01  1.25000000E-01
                      -3.75000000E-01  3.75000000E-01  1.25000000E-01
                      -3.75000000E-01 -3.75000000E-01  1.25000000E-01
                      -3.75000000E-01  3.75000000E-01  3.75000000E-01
         kptrlatt        4    0    0      0    4    0      0    0    4
          kptrlen      1.87754308E+01
P           mkmem           6
            natom           1
            nband1          8
            nband2          8
           ndtset           2
            ngfft          18      18      18
             nkpt           6
           nspden1          1
           nspden2          2
           nsppol1          1
           nsppol2          2
            nstep          50
             nsym          48
           ntypat           1
              occ1     2.000000  2.000000  2.000000  2.000000  0.000000  0.000000
                       0.000000  0.000000
                       2.000000  2.000000  2.000000  2.000000  0.000000  0.000000
                       0.000000  0.000000
                       2.000000  2.000000  2.000000  2.000000  0.000000  0.000000
                       0.000000  0.000000
                       2.000000  2.000000  2.000000  2.000000  0.000000  0.000000
                       0.000000  0.000000
                       2.000000  2.000000  2.000000  2.000000  0.000000  0.000000
                       0.000000  0.000000
                       2.000000  2.000000  2.000000  2.000000  0.000000  0.000000
                       0.000000  0.000000
              occ2     1.000000  1.000000  1.000000  1.000000  0.000000  0.000000
                       0.000000  0.000000
                       1.000000  1.000000  1.000000  1.000000  0.000000  0.000000
                       0.000000  0.000000
                       1.000000  1.000000  1.000000  1.000000  0.000000  0.000000
                       0.000000  0.000000
                       1.000000  1.000000  1.000000  1.000000  0.000000  0.000000
                       0.000000  0.000000
                       1.000000  1.000000  1.000000  1.000000  0.000000  0.000000
                       0.000000  0.000000
                       1.000000  1.000000  1.000000  1.000000  0.000000  0.000000
                       0.000000  0.000000
                       1.000000  1.000000  1.000000  1.000000  0.000000  0.000000
                       0.000000  0.000000
                       1.000000  1.000000  1.000000  1.000000  0.000000  0.000000
                       0.000000  0.000000
                       1.000000  1.000000  1.000000  1.000000  0.000000  0.000000
                       0.000000  0.000000
                       1.000000  1.000000  1.000000  1.000000  0.000000  0.000000
                       0.000000  0.000000
                       1.000000  1.000000  1.000000  1.000000  0.000000  0.000000
                       0.000000  0.000000
                       1.000000  1.000000  1.000000  1.000000  0.000000  0.000000
                       0.000000  0.000000
           occopt           3
           prtdos           1
            rprim     -5.0000000000E-01  5.0000000000E-01  5.0000000000E-01
                       5.0000000000E-01 -5.0000000000E-01  5.0000000000E-01
                       5.0000000000E-01  5.0000000000E-01 -5.0000000000E-01
           shiftk      5.00000000E-01  5.00000000E-01  5.00000000E-01
          spgroup         229
           spinat1     0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
           spinat2     0.0000000000E+00  0.0000000000E+00  4.0000000000E+00
           symrel      1  0  0   0  1  0   0  0  1      -1  0  0   0 -1  0   0  0 -1
                      -1 -1 -1   0  0  1   0  1  0       1  1  1   0  0 -1   0 -1  0
                       0  1  0   1  0  0  -1 -1 -1       0 -1  0  -1  0  0   1  1  1
                       0  0  1  -1 -1 -1   1  0  0       0  0 -1   1  1  1  -1  0  0
                       0  1  0   1  0  0   0  0  1       0 -1  0  -1  0  0   0  0 -1
                      -1 -1 -1   0  0  1   1  0  0       1  1  1   0  0 -1  -1  0  0
                       1  0  0   0  1  0  -1 -1 -1      -1  0  0   0 -1  0   1  1  1
                       0  0  1  -1 -1 -1   0  1  0       0  0 -1   1  1  1   0 -1  0
                      -1 -1 -1   1  0  0   0  0  1       1  1  1  -1  0  0   0  0 -1
                       0  1  0   0  0  1   1  0  0       0 -1  0   0  0 -1  -1  0  0
                       1  0  0  -1 -1 -1   0  1  0      -1  0  0   1  1  1   0 -1  0
                       0  0  1   0  1  0  -1 -1 -1       0  0 -1   0 -1  0   1  1  1
                       1  0  0  -1 -1 -1   0  0  1      -1  0  0   1  1  1   0  0 -1
                       0  1  0   0  0  1  -1 -1 -1       0 -1  0   0  0 -1   1  1  1
                      -1 -1 -1   1  0  0   0  1  0       1  1  1  -1  0  0   0 -1  0
                       0  0  1   0  1  0   1  0  0       0  0 -1   0 -1  0  -1  0  0
                       0  1  0  -1 -1 -1   0  0  1       0 -1  0   1  1  1   0  0 -1
                       1  0  0   0  0  1  -1 -1 -1      -1  0  0   0  0 -1   1  1  1
                      -1 -1 -1   0  1  0   1  0  0       1  1  1   0 -1  0  -1  0  0
                       0  0  1   1  0  0   0  1  0       0  0 -1  -1  0  0   0 -1  0
                      -1 -1 -1   0  1  0   0  0  1       1  1  1   0 -1  0   0  0 -1
                       1  0  0   0  0  1   0  1  0      -1  0  0   0  0 -1   0 -1  0
                       0  1  0  -1 -1 -1   1  0  0       0 -1  0   1  1  1  -1  0  0
                       0  0  1   1  0  0  -1 -1 -1       0  0 -1  -1  0  0   1  1  1
           tolvrs      1.00000000E-10
           tsmear      1.00000000E-02 Hartree
            typat      1
              wtk        0.12500    0.18750    0.09375    0.37500    0.12500    0.09375
            znucl       26.00000

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

 chkinp: machine precision is   2.2204460492503131E-16

 chkinp: Checking input parameters for consistency, jdtset=   1.

 chkinp: Checking input parameters for consistency, jdtset=   2.
 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  =   8, lnmax  =   2,
                      lmnmaxso=   8, 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=  7.9610044E+01 bohr^3
 Angles (23,13,12)=  1.09471221E+02  1.09471221E+02  1.09471221E+02 degrees

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  18  18  18
         ecut(hartree)=     18.000   => boxcut(ratio)=   2.00790
- pspini: atom type   1  psp file is ./26fe.pspnc
- pspatm: opening atomic psp file    ./26fe.pspnc
-  Troullier-Martins psp for element  Fe        Thu Oct 27 17:35:05 EDT 1994
- 26.00000   8.00000    940714                znucl, zion, pspdat
    1    1    2    0      2001   0.00000      pspcod,pspxc,lmax,lloc,mmax,r2well
    0   4.333  10.868    0   2.2918558        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2, epsatm
    1   1.213   4.197    1   2.8345121        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2, epsatm
    2  18.664  23.972    1   2.2918558        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2, epsatm
    1.56404770202776    2.06158206779471    6.88331421535388   rchrg,fchrg,qchrg
 pspatm: epsatm=   62.03296659
         --- l  ekb(1:nproj) -->
             1    1.561134
             2   -8.115829
 pspatm: atomic psp has been read  and splines computed

   4.96263733E+02                                ecore*ucvol(ha*bohr**3)
   1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
   1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 wfconv:     8 bands initialized randomly with npw=   294, for ikpt=     1
 wfconv:     8 bands initialized randomly with npw=   296, for ikpt=     2
 wfconv:     8 bands initialized randomly with npw=   301, for ikpt=     3
 wfconv:     8 bands initialized randomly with npw=   286, for ikpt=     4
 wfconv:     8 bands initialized randomly with npw=   291, for ikpt=     5
 wfconv:     8 bands initialized randomly with npw=   281, for ikpt=     6

_setup2: Arith. and geom. avg. npw (full set) are     290.438     290.380
 initro : for itypat=  1, take decay length=      0.8000,
 initro : indeed, coreel=     18.0000, nval=  8 and densty=  0.0000E+00.

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

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  18  18  18
         ecut(hartree)=     18.000   => boxcut(ratio)=   2.00790

 ITER STEP NUMBER     1
 vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 0  1
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.11E+00  7.27E-01  7.13E-01  2.87E-01  6.89E-01  3.16E-01  2.12E-01  2.40E-01
 ene: -6.58E-01 -6.17E-01 -5.86E-01 -5.51E-01 -4.64E-01 -1.51E-01  3.64E-01  4.04E-01
 res:  2.54E-03  2.67E-03  6.61E-03  4.74E-03  8.54E-03  1.41E-02  3.79E-03  1.01E-02
 ene: -7.30E-01 -7.29E-01 -6.93E-01 -6.83E-01 -6.82E-01 -4.37E-01  2.98E-01  3.19E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -7.3038E-01 -7.2916E-01 -6.9332E-01 -6.8271E-01 -6.8183E-01 -4.3697E-01
  2.9784E-01  3.1915E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  7.40E-01  3.57E-01  4.82E-01  2.42E-01  1.16E+00  3.77E-01  1.03E-01  1.66E-01
 ene: -6.60E-01 -6.23E-01 -5.61E-01 -2.81E-01 -1.32E-01 -8.63E-03  2.78E-01  3.78E-01
 res:  1.62E-03  4.08E-03  5.91E-03  4.73E-02  3.96E-01  8.02E-02  1.68E-01  4.51E-02
 ene: -7.39E-01 -7.25E-01 -6.85E-01 -6.80E-01 -6.62E-01 -1.76E-01 -7.37E-02  2.21E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -7.3861E-01 -7.2539E-01 -6.8496E-01 -6.7995E-01 -6.6207E-01 -1.7576E-01
 -7.3738E-02  2.2102E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  7.75E-01  6.74E-01  5.25E-01  7.64E-01  6.72E-01  3.38E-01  5.45E-01  3.65E-01
 ene: -6.82E-01 -6.53E-01 -6.15E-01 -5.31E-01 -4.59E-01 -2.19E-01  6.46E-01  7.33E-01
 res:  1.28E-03  1.67E-03  4.25E-03  6.55E-03  1.44E-02  1.39E-02  3.82E-03  1.02E-02
 ene: -7.37E-01 -7.17E-01 -7.16E-01 -7.02E-01 -6.82E-01 -5.37E-01  5.65E-01  5.77E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -7.3651E-01 -7.1733E-01 -7.1610E-01 -7.0216E-01 -6.8151E-01 -5.3736E-01
  5.6501E-01  5.7708E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.18E+00  8.15E-01  7.11E-01  6.10E-01  2.69E-01  4.13E-01  4.13E-01  2.56E-01
 ene: -6.36E-01 -6.08E-01 -5.74E-01 -5.61E-01 -4.34E-01 -2.27E-01  1.47E-01  6.35E-01
 res:  2.64E-03  3.62E-03  6.58E-03  5.85E-03  2.03E-02  1.20E-02  7.89E-03  1.61E-02
 ene: -7.27E-01 -7.21E-01 -6.91E-01 -6.80E-01 -6.53E-01 -3.42E-01  5.24E-02  3.79E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -7.2743E-01 -7.2134E-01 -6.9099E-01 -6.8037E-01 -6.5258E-01 -3.4218E-01
  5.2369E-02  3.7915E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  7.20E-01  6.94E-01  1.89E-01  4.45E-01  6.20E-01  8.85E-02  8.04E-01  1.36E+00
 ene: -6.59E-01 -5.97E-01 -5.44E-01 -3.75E-01 -7.55E-02  1.72E-02  9.94E-02  3.76E-01
 res:  1.61E-03  5.01E-03  1.03E-02  3.55E-02  1.59E-01  6.09E-02  2.63E-02  2.86E-02
 ene: -7.24E-01 -7.15E-01 -7.06E-01 -6.74E-01 -6.39E-01 -6.83E-02 -5.95E-02 -1.87E-02
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -7.2417E-01 -7.1475E-01 -7.0562E-01 -6.7424E-01 -6.3933E-01 -6.8256E-02
 -5.9453E-02 -1.8661E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  9.16E-01  6.14E-01  3.58E-01  4.42E-01  5.61E-01  3.20E-01  1.97E-01  1.92E-01
 ene: -6.84E-01 -6.34E-01 -5.84E-01 -4.67E-01 -3.73E-01  6.33E-02  2.26E-01  4.07E-01
 res:  1.80E-03  2.56E-03  6.74E-03  2.12E-02  3.47E-02  3.42E-02  5.82E-03  2.77E-02
 ene: -7.26E-01 -7.14E-01 -6.60E-01 -6.60E-01 -6.50E-01 -1.36E-01  1.31E-01  1.36E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -7.2631E-01 -7.1408E-01 -6.5975E-01 -6.5950E-01 -6.5021E-01 -1.3560E-01
  1.3050E-01  1.3557E-01
 newocc : new Fermi energy is      -0.665909 , with nelect=      8.000000
  Number of bissection calls =  49
 newocc : computed new occ. numbers for occopt=    3 , spin-unpolarized case.
 1.997 1.996 1.879 1.686 1.662 0.000 0.000 0.000
 1.999 1.995 1.741 1.606 0.811 0.000 0.000 0.000
 1.998 1.988 1.987 1.948 1.653 0.000 0.000 0.000
 1.996 1.992 1.849 1.619 0.417 0.000 0.000 0.000
 1.994 1.985 1.963 1.394 0.131 0.000 0.000 0.000
 1.995 1.984 0.701 0.690 0.344 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    1.0095E+00  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    2.2187E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Total charge density [el/Bohr^3]
,     Maximum=    1.0095E+00  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    2.2187E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 ETOT  1  -23.451959980875    -2.345E+01 3.955E-01 1.127E+03
 scprqt: <Vxc>= -4.2787932E-01 hartree
 scfcge:
 scfcge:istep-iline_cge-ilinmin lambda      etot             resid
 scfcge: actual     1-0-0   0.0000E+00 -2.345195998088E+01  6.6389E+02

 ITER STEP NUMBER     2
 vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 0  2
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.90E-02  3.62E-02  3.37E-02  7.01E-03  7.74E-03  3.11E-02  1.51E-02  4.45E-02
 ene: -4.17E-01 -1.05E-01 -1.05E-01  6.29E-02  6.40E-02  7.67E-02  4.78E-01  4.84E-01
 res:  4.95E-07  2.38E-06  2.18E-05  1.28E-05  2.27E-04  1.70E-04  3.27E-05  3.77E-06
 ene: -4.17E-01 -1.06E-01 -1.06E-01  6.24E-02  6.24E-02  7.59E-02  4.78E-01  4.83E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -4.1678E-01 -1.0567E-01 -1.0567E-01  6.2374E-02  6.2410E-02  7.5854E-02
  4.7801E-01  4.8345E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  4.12E-02  6.51E-02  9.77E-03  9.38E-03  2.07E-02  2.99E-02  5.24E-02  3.28E-02
 ene: -2.38E-01 -2.19E-01 -1.40E-01  7.08E-02  7.85E-02  1.77E-01  2.33E-01  3.78E-01
 res:  5.51E-05  2.45E-06  2.47E-05  5.00E-05  1.60E-04  1.84E-04  8.12E-04  1.55E-03
 ene: -2.40E-01 -2.20E-01 -1.41E-01  7.06E-02  7.79E-02  1.76E-01  2.30E-01  3.73E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -2.3993E-01 -2.1960E-01 -1.4099E-01  7.0578E-02  7.7885E-02  1.7642E-01
  2.3010E-01  3.7261E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  7.21E-04  2.33E-02  1.45E-02  3.10E-02  1.13E-02  1.12E-02  3.03E-02  3.18E-02
 ene: -5.02E-01 -3.86E-02 -3.43E-02 -2.44E-02  2.46E-03  7.77E-02  6.48E-01  6.99E-01
 res:  3.49E-07  1.42E-06  2.18E-05  4.40E-07  1.85E-05  2.05E-05  1.35E-03  5.02E-03
 ene: -5.02E-01 -3.87E-02 -3.87E-02 -2.45E-02  1.62E-03  7.73E-02  6.43E-01  6.87E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -5.0184E-01 -3.8708E-02 -3.8706E-02 -2.4470E-02  1.6223E-03  7.7305E-02
  6.4283E-01  6.8746E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.67E-02  5.93E-02  1.97E-02  1.15E-02  5.36E-03  2.94E-02  4.74E-02  2.55E-02
 ene: -3.43E-01 -1.52E-01 -8.11E-02  2.20E-02  8.29E-02  1.12E-01  3.27E-01  5.09E-01
 res:  1.77E-07  6.60E-06  1.14E-05  5.36E-05  1.23E-05  1.09E-04  1.33E-04  6.29E-06
 ene: -3.43E-01 -1.53E-01 -8.18E-02  2.13E-02  8.25E-02  1.11E-01  3.26E-01  5.08E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -3.4346E-01 -1.5258E-01 -8.1779E-02  2.1251E-02  8.2486E-02  1.1147E-01
  3.2625E-01  5.0845E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  2.78E-02  3.80E-02  4.24E-02  1.35E-02  1.77E-02  4.40E-02  4.43E-02  2.56E-02
 ene: -2.05E-01 -2.05E-01 -1.36E-01  5.55E-02  5.56E-02  2.28E-01  2.28E-01  2.29E-01
 res:  2.18E-06  2.42E-06  2.84E-06  7.68E-06  7.02E-06  2.25E-06  4.68E-05  8.91E-06
 ene: -2.05E-01 -2.05E-01 -1.36E-01  5.54E-02  5.54E-02  2.28E-01  2.28E-01  2.29E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -2.0516E-01 -2.0516E-01 -1.3638E-01  5.5420E-02  5.5421E-02  2.2772E-01
  2.2772E-01  2.2898E-01
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  6.70E-03  2.75E-02  1.76E-03  1.54E-02  2.03E-02  2.51E-02  1.63E-02  1.79E-02
 ene: -2.45E-01 -1.76E-01  2.05E-02  2.10E-02  6.77E-02  1.07E-01  2.99E-01  2.99E-01
 res:  1.91E-05  1.42E-05  2.98E-06  1.03E-05  5.13E-05  1.99E-06  1.18E-05  1.60E-05
 ene: -2.46E-01 -1.77E-01  2.04E-02  2.04E-02  6.64E-02  1.07E-01  2.99E-01  2.99E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -2.4614E-01 -1.7678E-01  2.0444E-02  2.0445E-02  6.6392E-02  1.0705E-01
  2.9903E-01  2.9903E-01
 newocc : new Fermi energy is       0.056604 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occ. numbers for occopt=    3 , spin-unpolarized case.
 2.000 2.000 2.000 0.719 0.718 0.255 0.000 0.000
 2.000 2.000 2.000 0.396 0.213 0.000 0.000 0.000
 2.000 2.000 2.000 1.999 1.992 0.224 0.000 0.000
 2.000 2.000 2.000 1.943 0.140 0.008 0.000 0.000
 2.000 2.000 2.000 1.059 1.059 0.000 0.000 0.000
 2.000 2.000 1.948 1.948 0.546 0.013 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    4.0483E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    9.7446E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Total charge density [el/Bohr^3]
,     Maximum=    4.0483E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    9.7446E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 ETOT  2  -23.916448283243    -4.645E-01 5.021E-03 6.637E+02
 scprqt: <Vxc>= -5.5403535E-01 hartree
 findmin : lambda_predict   5.6445E-01 etotal_predict  -2.4670151930E+01
 scfcge: actual     2-0-1   1.0000E+00 -2.391644828324E+01  3.9436E+02
 scfcge: predict            5.6445E-01 not close enough => continue minim.

 ITER STEP NUMBER     3
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  3
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.20E-03  3.13E-03  2.26E-02  2.71E-03  7.27E-04  1.07E-02  1.11E-02  2.45E-02
 ene: -5.10E-01 -4.08E-01 -4.08E-01 -3.15E-01 -3.15E-01 -2.93E-01  3.16E-01  3.24E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.1018E-01 -4.0771E-01 -4.0761E-01 -3.1546E-01 -3.1543E-01 -2.9328E-01
  3.1638E-01  3.2390E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.85E-02  8.80E-03  6.05E-03  1.79E-03  1.78E-04  8.86E-03  2.01E-02  1.98E-02
 ene: -4.51E-01 -4.28E-01 -3.78E-01 -3.14E-01 -3.11E-01 -1.54E-01 -2.78E-02  2.15E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.5150E-01 -4.2816E-01 -3.7777E-01 -3.1408E-01 -3.1071E-01 -1.5440E-01
 -2.7849E-02  2.1476E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  2.11E-04  3.08E-04  2.56E-03  9.89E-06  2.50E-02  2.48E-03  2.51E-02  5.49E-03
 ene: -5.87E-01 -3.84E-01 -3.78E-01 -3.78E-01 -3.46E-01 -3.06E-01  5.24E-01  5.68E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.8666E-01 -3.8418E-01 -3.7766E-01 -3.7755E-01 -3.4627E-01 -3.0586E-01
  5.2358E-01  5.6810E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  4.00E-03  2.07E-02  6.58E-03  7.05E-03  2.12E-03  3.82E-03  2.20E-02  1.60E-02
 ene: -4.71E-01 -4.00E-01 -3.82E-01 -3.25E-01 -2.77E-01 -2.77E-01  9.37E-02  3.65E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.7145E-01 -4.0030E-01 -3.8246E-01 -3.2541E-01 -2.7741E-01 -2.7654E-01
  9.3655E-02  3.6474E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.72E-02  1.72E-02  1.64E-02  4.26E-03  4.26E-03  1.76E-02  1.76E-02  1.64E-02
 ene: -4.18E-01 -4.18E-01 -4.10E-01 -3.09E-01 -3.09E-01 -4.12E-02 -4.12E-02  2.45E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1774E-01 -4.1774E-01 -4.1018E-01 -3.0894E-01 -3.0894E-01 -4.1211E-02
 -4.1210E-02  2.4463E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.09E-02  1.26E-04  2.36E-02  2.36E-02  1.10E-02  7.79E-05  2.34E-02  2.34E-02
 ene: -4.47E-01 -4.34E-01 -3.03E-01 -3.03E-01 -2.85E-01 -1.38E-01  1.23E-01  1.23E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4666E-01 -4.3411E-01 -3.0285E-01 -3.0284E-01 -2.8524E-01 -1.3843E-01
  1.2321E-01  1.2321E-01
 newocc : new Fermi energy is      -0.310998 , with nelect=      8.000000
  Number of bissection calls =  49
 newocc : computed new occ. numbers for occopt=    3 , spin-unpolarized case.
 2.000 2.000 2.000 1.219 1.218 0.291 0.000 0.000
 2.000 2.000 1.997 1.153 0.986 0.000 0.000 0.000
 2.000 1.999 1.997 1.997 1.943 0.749 0.000 0.000
 2.000 2.000 1.998 1.617 0.067 0.062 0.000 0.000
 2.000 2.000 2.000 0.897 0.897 0.000 0.000 0.000
 2.000 2.000 0.614 0.614 0.141 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3897E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.2353E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Total charge density [el/Bohr^3]
,     Maximum=    6.3897E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.2353E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 ETOT  3  -24.655516574692    -7.391E-01 2.508E-02 6.898E+00
 scprqt: <Vxc>= -5.1323771E-01 hartree
 findmin : lambda_predict   5.9377E-01 etotal_predict  -2.4659468010E+01
 scfcge: actual     3-0-2   5.6445E-01 -2.465551657469E+01  4.2555E+00
 scfcge: predict            5.9377E-01 suff. close => next line, ilinear= 0
 scfcge:
 scfcge: start      3-1-0   0.0000E+00 -2.465551657469E+01  4.2555E+00

 ITER STEP NUMBER     4
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  4
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.29E-04  4.22E-05  2.49E-04  3.16E-05  6.19E-06  1.68E-04  2.72E-04  2.62E-02
 ene: -4.73E-01 -3.40E-01 -3.40E-01 -2.43E-01 -2.43E-01 -2.21E-01  3.55E-01  3.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.7268E-01 -3.3974E-01 -3.3972E-01 -2.4276E-01 -2.4275E-01 -2.2087E-01
  3.5517E-01  3.6334E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  4.30E-04  8.22E-05  4.94E-04  1.59E-06  3.77E-05  4.98E-04  3.76E-04  5.57E-04
 ene: -3.94E-01 -3.62E-01 -3.24E-01 -2.40E-01 -2.37E-01 -9.87E-02  2.71E-02  2.59E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.9352E-01 -3.6163E-01 -3.2393E-01 -2.4033E-01 -2.3732E-01 -9.8677E-02
  2.7125E-02  2.5883E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  2.86E-05  4.87E-07  3.62E-06  2.31E-05  2.11E-04  2.65E-05  2.37E-04  5.96E-05
 ene: -5.51E-01 -3.11E-01 -3.06E-01 -3.06E-01 -2.76E-01 -2.33E-01  5.51E-01  6.09E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.5148E-01 -3.1114E-01 -3.0625E-01 -3.0625E-01 -2.7618E-01 -2.3298E-01
  5.5117E-01  6.0875E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  3.18E-04  8.89E-05  3.88E-04  6.10E-05  3.62E-05  2.84E-04  3.37E-04  1.58E-03
 ene: -4.24E-01 -3.31E-01 -3.25E-01 -2.54E-01 -2.11E-01 -2.02E-01  1.43E-01  4.02E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.2439E-01 -3.3111E-01 -3.2517E-01 -2.5448E-01 -2.1097E-01 -2.0185E-01
  1.4286E-01  4.0184E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  3.66E-04  3.66E-04  1.75E-04  4.83E-05  4.81E-05  4.06E-04  4.06E-04  1.74E-04
 ene: -3.60E-01 -3.60E-01 -3.44E-01 -2.36E-01 -2.36E-01  8.46E-03  8.46E-03  7.54E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.5957E-01 -3.5957E-01 -3.4402E-01 -2.3554E-01 -2.3554E-01  8.4560E-03
  8.4560E-03  7.5396E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  2.43E-04  6.77E-07  1.43E-04  1.43E-04  2.85E-07  2.39E-04  1.42E-04  1.42E-04
 ene: -3.91E-01 -3.73E-01 -2.31E-01 -2.31E-01 -2.09E-01 -9.06E-02  1.67E-01  1.67E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.9097E-01 -3.7329E-01 -2.3089E-01 -2.3089E-01 -2.0946E-01 -9.0648E-02
  1.6728E-01  1.6728E-01
 newocc : new Fermi energy is      -0.238512 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occ. numbers for occopt=    3 , spin-unpolarized case.
 2.000 2.000 2.000 1.209 1.209 0.292 0.000 0.000
 2.000 2.000 2.000 1.091 0.940 0.000 0.000 0.000
 2.000 1.999 1.998 1.998 1.955 0.730 0.000 0.000
 2.000 2.000 2.000 1.663 0.120 0.050 0.000 0.000
 2.000 2.000 2.000 0.853 0.853 0.000 0.000 0.000
 2.000 2.000 0.636 0.636 0.104 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.0632E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1942E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Total charge density [el/Bohr^3]
,     Maximum=    6.0632E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1942E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 ETOT  4  -24.658010539234    -2.494E-03 2.616E-02 3.074E+00
 scprqt: <Vxc>= -5.2036103E-01 hartree
 nlinear, ilinear  0  0
 scfcge: actual     4-1-off 7.0000E-01 -2.465801053923E+01  1.8445E+00, end=3

 ITER STEP NUMBER     5
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  5
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  3.37E-05  1.27E-04  1.22E-04  1.34E-05  1.58E-05  3.44E-05  1.38E-04  1.85E-04
 ene: -4.78E-01 -3.65E-01 -3.65E-01 -2.73E-01 -2.73E-01 -2.50E-01  3.46E-01  3.46E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.7798E-01 -3.6476E-01 -3.6476E-01 -2.7262E-01 -2.7262E-01 -2.4963E-01
  3.4607E-01  3.4621E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.97E-04  1.67E-05  1.99E-04  1.03E-06  5.48E-06  1.99E-04  1.73E-04  5.82E-05
 ene: -4.12E-01 -3.86E-01 -3.40E-01 -2.71E-01 -2.67E-01 -1.18E-01  1.07E-02  2.51E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1237E-01 -3.8566E-01 -3.3997E-01 -2.7106E-01 -2.6743E-01 -1.1799E-01
  1.0701E-02  2.5076E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  3.58E-06  1.53E-07  2.52E-06  1.30E-05  1.15E-04  1.22E-05  1.21E-04  2.12E-05
 ene: -5.55E-01 -3.40E-01 -3.33E-01 -3.33E-01 -3.04E-01 -2.63E-01  5.45E-01  6.03E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.5537E-01 -3.3965E-01 -3.3345E-01 -3.3345E-01 -3.0449E-01 -2.6316E-01
  5.4548E-01  6.0278E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.29E-04  5.66E-05  1.72E-04  2.19E-05  9.77E-05  2.00E-05  1.64E-04  1.56E-04
 ene: -4.36E-01 -3.57E-01 -3.44E-01 -2.83E-01 -2.36E-01 -2.33E-01  1.29E-01  3.92E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3582E-01 -3.5703E-01 -3.4440E-01 -2.8266E-01 -2.3615E-01 -2.3254E-01
  1.2948E-01  3.9217E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.71E-04  1.71E-04  1.04E-04  2.71E-05  2.71E-05  1.88E-04  1.88E-04  1.04E-04
 ene: -3.79E-01 -3.79E-01 -3.68E-01 -2.65E-01 -2.65E-01 -6.43E-03 -6.43E-03  6.40E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7938E-01 -3.7938E-01 -3.6767E-01 -2.6496E-01 -2.6496E-01 -6.4285E-03
 -6.4285E-03  6.3953E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.16E-04  2.55E-07  8.79E-05  8.79E-05  9.51E-07  1.17E-04  8.78E-05  8.78E-05
 ene: -4.10E-01 -3.95E-01 -2.59E-01 -2.59E-01 -2.40E-01 -1.03E-01  1.59E-01  1.59E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0951E-01 -3.9503E-01 -2.5879E-01 -2.5879E-01 -2.4019E-01 -1.0254E-01
  1.5915E-01  1.5915E-01
 newocc : new Fermi energy is      -0.267763 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occ. numbers for occopt=    3 , spin-unpolarized case.
 2.000 2.000 2.000 1.238 1.238 0.280 0.000 0.000
 2.000 2.000 1.999 1.163 0.983 0.000 0.000 0.000
 2.000 1.998 1.997 1.997 1.950 0.774 0.000 0.000
 2.000 2.000 1.999 1.632 0.081 0.057 0.000 0.000
 2.000 2.000 2.000 0.861 0.861 0.000 0.000 0.000
 2.000 2.000 0.579 0.579 0.119 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.2840E-01  at reduced coord.    0.8333    0.8333    0.9444
,     Minimum=    1.1997E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Total charge density [el/Bohr^3]
,     Maximum=    6.2840E-01  at reduced coord.    0.8333    0.8333    0.9444
,     Minimum=    1.1997E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 ETOT  5  -24.661136542983    -3.126E-03 1.993E-04 4.985E-01
 scprqt: <Vxc>= -5.1593912E-01 hartree
 findmin : lambda_predict   5.0397E-01 etotal_predict  -2.4661696411E+01
 scfcge: actual     5-1-1   7.0000E-01 -2.466113654298E+01  2.8937E-01
 scfcge: predict            5.0397E-01 not close enough => continue minim.

 ITER STEP NUMBER     6
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  6
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  3.98E-06  9.88E-06  9.79E-06  1.17E-06  1.17E-06  4.48E-06  1.08E-05  3.76E-05
 ene: -4.73E-01 -3.66E-01 -3.66E-01 -2.74E-01 -2.74E-01 -2.51E-01  3.51E-01  3.51E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.7294E-01 -3.6572E-01 -3.6572E-01 -2.7448E-01 -2.7448E-01 -2.5138E-01
  3.5095E-01  3.5102E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.65E-05  1.36E-06  1.92E-05  1.54E-08  2.91E-07  1.91E-05  1.32E-05  9.99E-05
 ene: -4.11E-01 -3.86E-01 -3.38E-01 -2.73E-01 -2.69E-01 -1.16E-01  1.24E-02  2.54E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1149E-01 -3.8635E-01 -3.3832E-01 -2.7311E-01 -2.6944E-01 -1.1628E-01
  1.2400E-02  2.5406E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.08E-06  3.78E-08  1.57E-07  7.80E-07  8.34E-06  9.85E-07  1.35E-05  3.09E-06
 ene: -5.50E-01 -3.42E-01 -3.35E-01 -3.35E-01 -3.06E-01 -2.65E-01  5.52E-01  6.07E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4983E-01 -3.4157E-01 -3.3506E-01 -3.3506E-01 -3.0588E-01 -2.6507E-01
  5.5250E-01  6.0725E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.17E-05  3.92E-06  1.51E-05  1.80E-06  1.01E-05  1.04E-06  1.28E-05  8.52E-05
 ene: -4.33E-01 -3.58E-01 -3.43E-01 -2.84E-01 -2.36E-01 -2.35E-01  1.32E-01  3.95E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3280E-01 -3.5827E-01 -3.4331E-01 -2.8427E-01 -2.3643E-01 -2.3498E-01
  1.3226E-01  3.9540E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.45E-05  1.45E-05  6.90E-06  1.99E-06  1.99E-06  1.60E-05  1.60E-05  6.89E-06
 ene: -3.78E-01 -3.78E-01 -3.68E-01 -2.67E-01 -2.67E-01 -3.62E-03 -3.62E-03  6.65E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7850E-01 -3.7850E-01 -3.6832E-01 -2.6696E-01 -2.6696E-01 -3.6234E-03
 -3.6234E-03  6.6450E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  9.54E-06  1.80E-07  5.66E-06  5.66E-06  1.05E-08  9.53E-06  5.70E-06  5.70E-06
 ene: -4.08E-01 -3.95E-01 -2.61E-01 -2.61E-01 -2.43E-01 -9.94E-02  1.63E-01  1.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0820E-01 -3.9460E-01 -2.6053E-01 -2.6053E-01 -2.4265E-01 -9.9434E-02
  1.6299E-01  1.6299E-01
 newocc : new Fermi energy is      -0.269599 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occ. numbers for occopt=    3 , spin-unpolarized case.
 2.000 2.000 2.000 1.239 1.239 0.278 0.000 0.000
 2.000 2.000 1.998 1.174 0.992 0.000 0.000 0.000
 2.000 1.999 1.997 1.997 1.948 0.777 0.000 0.000
 2.000 2.000 1.999 1.625 0.070 0.061 0.000 0.000
 2.000 2.000 2.000 0.869 0.869 0.000 0.000 0.000
 2.000 2.000 0.575 0.575 0.126 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3554E-01  at reduced coord.    0.8333    0.8333    0.9444
,     Minimum=    1.1989E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Total charge density [el/Bohr^3]
,     Maximum=    6.3554E-01  at reduced coord.    0.8333    0.8333    0.9444
,     Minimum=    1.1989E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 ETOT  6  -24.659430432671     1.706E-03 9.985E-05 2.159E+00
 scprqt: <Vxc>= -5.1459395E-01 hartree
 findmin : lambda_predict   8.9278E-01 etotal_predict  -2.4661693226E+01
 scfcge: actual     6-1-2   5.0397E-01 -2.465943043267E+01  1.2446E+00
 scfcge: predict            8.9278E-01 not close enough => continue minim.

 ITER STEP NUMBER     7
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  7
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.67E-05  3.81E-05  3.81E-05  4.56E-06  4.53E-06  1.84E-05  4.19E-05  4.51E-05
 ene: -4.73E-01 -3.54E-01 -3.54E-01 -2.61E-01 -2.61E-01 -2.38E-01  3.51E-01  3.51E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.7288E-01 -3.5373E-01 -3.5373E-01 -2.6068E-01 -2.6068E-01 -2.3776E-01
  3.5139E-01  3.5142E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  6.52E-05  3.76E-06  7.54E-05  6.83E-08  8.71E-07  7.53E-05  5.19E-05  1.67E-05
 ene: -4.03E-01 -3.75E-01 -3.32E-01 -2.59E-01 -2.55E-01 -1.09E-01  1.92E-02  2.57E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0320E-01 -3.7491E-01 -3.3166E-01 -2.5893E-01 -2.5534E-01 -1.0940E-01
  1.9191E-02  2.5727E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  4.32E-06  5.81E-08  6.28E-07  2.98E-06  3.21E-05  3.77E-06  3.33E-05  9.84E-06
 ene: -5.51E-01 -3.28E-01 -3.22E-01 -3.22E-01 -2.93E-01 -2.51E-01  5.49E-01  6.08E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.5072E-01 -3.2765E-01 -3.2176E-01 -3.2176E-01 -2.9304E-01 -2.5118E-01
  5.4869E-01  6.0843E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  4.72E-05  1.58E-05  5.91E-05  6.50E-06  4.22E-05  3.85E-06  5.02E-05  2.10E-05
 ene: -4.29E-01 -3.46E-01 -3.35E-01 -2.71E-01 -2.26E-01 -2.20E-01  1.37E-01  3.99E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.2882E-01 -3.4572E-01 -3.3541E-01 -2.7099E-01 -2.2566E-01 -2.2002E-01
  1.3689E-01  3.9863E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  5.63E-05  5.63E-05  2.74E-05  7.70E-06  7.70E-06  6.24E-05  6.24E-05  2.68E-05
 ene: -3.70E-01 -3.70E-01 -3.57E-01 -2.53E-01 -2.53E-01  1.00E-03  1.00E-03  7.16E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7022E-01 -3.7022E-01 -3.5696E-01 -2.5289E-01 -2.5289E-01  1.0046E-03
  1.0046E-03  7.1623E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  3.72E-05  6.33E-07  2.17E-05  2.17E-05  2.00E-08  3.71E-05  2.19E-05  2.19E-05
 ene: -4.01E-01 -3.85E-01 -2.47E-01 -2.47E-01 -2.28E-01 -9.54E-02  1.65E-01  1.65E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0077E-01 -3.8539E-01 -2.4699E-01 -2.4699E-01 -2.2767E-01 -9.5431E-02
  1.6549E-01  1.6549E-01
 newocc : new Fermi energy is      -0.255857 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occ. numbers for occopt=    3 , spin-unpolarized case.
 2.000 2.000 2.000 1.237 1.237 0.281 0.000 0.000
 2.000 2.000 1.999 1.152 0.974 0.000 0.000 0.000
 2.000 1.998 1.997 1.997 1.953 0.770 0.000 0.000
 2.000 2.000 1.999 1.639 0.093 0.054 0.000 0.000
 2.000 2.000 2.000 0.853 0.853 0.000 0.000 0.000
 2.000 2.000 0.583 0.583 0.113 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.2229E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1958E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Total charge density [el/Bohr^3]
,     Maximum=    6.2229E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1958E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 ETOT  7  -24.661693564309    -2.263E-03 7.544E-05 4.557E-02
 scprqt: <Vxc>= -5.1724131E-01 hartree
 findmin : lambda_predict   8.9248E-01 etotal_predict  -2.4661693566E+01
 scfcge: actual     7-1-3   8.9278E-01 -2.466169356431E+01  3.6446E-02
 scfcge: predict            8.9248E-01 suff. close => next line, ilinear= 0
 scfcge:
 scfcge: start      7-2-0   0.0000E+00 -2.466169356431E+01  3.6446E-02

 ITER STEP NUMBER     8
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  8
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  2.44E-08  2.59E-08  2.79E-08  1.74E-08  1.79E-08  1.17E-08  2.26E-08  7.77E-06
 ene: -4.75E-01 -3.56E-01 -3.56E-01 -2.63E-01 -2.63E-01 -2.40E-01  3.49E-01  3.49E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.7546E-01 -3.5630E-01 -3.5630E-01 -2.6282E-01 -2.6282E-01 -2.4026E-01
  3.4919E-01  3.4921E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  6.11E-08  1.01E-08  6.41E-09  1.29E-08  4.37E-08  6.10E-09  2.52E-07  2.34E-05
 ene: -4.06E-01 -3.77E-01 -3.34E-01 -2.61E-01 -2.58E-01 -1.12E-01  1.66E-02  2.54E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0572E-01 -3.7749E-01 -3.3417E-01 -2.6101E-01 -2.5754E-01 -1.1176E-01
  1.6552E-02  2.5424E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  7.46E-08  1.11E-08  8.42E-09  1.20E-08  7.10E-08  7.89E-09  1.46E-07  3.57E-06
 ene: -5.53E-01 -3.30E-01 -3.24E-01 -3.24E-01 -2.95E-01 -2.53E-01  5.47E-01  6.06E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.5330E-01 -3.3020E-01 -3.2435E-01 -3.2435E-01 -2.9516E-01 -2.5327E-01
  5.4699E-01  6.0560E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  7.55E-08  1.90E-08  4.03E-08  6.54E-08  5.00E-08  2.16E-08  6.25E-08  1.20E-06
 ene: -4.31E-01 -3.48E-01 -3.38E-01 -2.73E-01 -2.28E-01 -2.23E-01  1.34E-01  3.96E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3134E-01 -3.4831E-01 -3.3775E-01 -2.7333E-01 -2.2787E-01 -2.2254E-01
  1.3434E-01  3.9574E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  4.40E-08  4.40E-08  3.14E-08  5.25E-08  5.25E-08  3.44E-08  3.44E-08  3.22E-08
 ene: -3.73E-01 -3.73E-01 -3.60E-01 -2.55E-01 -2.55E-01 -1.34E-03 -1.34E-03  6.87E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7252E-01 -3.7252E-01 -3.5957E-01 -2.5530E-01 -2.5530E-01 -1.3372E-03
 -1.3372E-03  6.8690E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  3.11E-08  7.41E-09  2.44E-08  2.44E-08  9.78E-10  4.32E-08  2.74E-08  2.76E-08
 ene: -4.03E-01 -3.88E-01 -2.50E-01 -2.50E-01 -2.30E-01 -9.80E-02  1.63E-01  1.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0304E-01 -3.8763E-01 -2.4953E-01 -2.4953E-01 -2.3018E-01 -9.7981E-02
  1.6274E-01  1.6274E-01
 newocc : new Fermi energy is      -0.258142 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occ. numbers for occopt=    3 , spin-unpolarized case.
 2.000 2.000 2.000 1.230 1.230 0.287 0.000 0.000
 2.000 2.000 1.999 1.142 0.970 0.000 0.000 0.000
 2.000 1.999 1.997 1.997 1.952 0.761 0.000 0.000
 2.000 2.000 1.999 1.641 0.092 0.055 0.000 0.000
 2.000 2.000 2.000 0.859 0.859 0.000 0.000 0.000
 2.000 2.000 0.594 0.594 0.115 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.2204E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1960E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Total charge density [el/Bohr^3]
,     Maximum=    6.2204E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1960E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 ETOT  8  -24.661705261715    -1.170E-05 2.342E-05 5.213E-03
 scprqt: <Vxc>= -5.1729837E-01 hartree
 nlinear, ilinear  0  0
 scfcge: actual     8-2-off 7.9054E-01 -2.466170526171E+01  3.6326E-03, end=1

 ITER STEP NUMBER     9
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  9
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.83E-08  4.11E-08  4.10E-08  5.17E-09  5.21E-09  1.97E-08  4.52E-08  7.95E-07
 ene: -4.75E-01 -3.57E-01 -3.57E-01 -2.63E-01 -2.63E-01 -2.41E-01  3.49E-01  3.49E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.7546E-01 -3.5671E-01 -3.5671E-01 -2.6326E-01 -2.6326E-01 -2.4071E-01
  3.4924E-01  3.4924E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  7.34E-08  2.32E-09  9.03E-08  2.91E-10  8.30E-10  8.99E-08  6.40E-08  2.08E-07
 ene: -4.06E-01 -3.78E-01 -3.34E-01 -2.61E-01 -2.58E-01 -1.12E-01  1.63E-02  2.54E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0600E-01 -3.7788E-01 -3.3437E-01 -2.6146E-01 -2.5800E-01 -1.1198E-01
  1.6304E-02  2.5404E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.28E-08  5.23E-11  3.25E-10  1.54E-09  3.04E-08  3.89E-09  8.65E-08  2.88E-06
 ene: -5.53E-01 -3.31E-01 -3.25E-01 -3.25E-01 -2.96E-01 -2.54E-01  5.47E-01  6.05E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.5327E-01 -3.3067E-01 -3.2481E-01 -3.2481E-01 -2.9556E-01 -2.5372E-01
  5.4726E-01  6.0550E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  4.68E-08  1.42E-08  6.95E-08  7.07E-09  4.20E-08  2.69E-09  5.86E-08  5.73E-07
 ene: -4.31E-01 -3.49E-01 -3.38E-01 -2.74E-01 -2.28E-01 -2.23E-01  1.34E-01  3.96E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3146E-01 -3.4874E-01 -3.3800E-01 -2.7376E-01 -2.2823E-01 -2.2303E-01
  1.3418E-01  3.9558E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  6.55E-08  6.55E-08  2.40E-08  7.90E-09  7.90E-09  7.30E-08  7.30E-08  2.43E-08
 ene: -3.73E-01 -3.73E-01 -3.60E-01 -2.56E-01 -2.56E-01 -1.47E-03 -1.47E-03  6.85E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7278E-01 -3.7278E-01 -3.5996E-01 -2.5576E-01 -2.5576E-01 -1.4693E-03
 -1.4693E-03  6.8454E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  4.14E-08  3.35E-11  2.14E-08  2.14E-08  2.97E-11  4.17E-08  2.16E-08  2.17E-08
 ene: -4.03E-01 -3.88E-01 -2.50E-01 -2.50E-01 -2.31E-01 -9.81E-02  1.63E-01  1.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0327E-01 -3.8792E-01 -2.4999E-01 -2.4999E-01 -2.3068E-01 -9.8126E-02
  1.6263E-01  1.6263E-01
 newocc : new Fermi energy is      -0.258589 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occ. numbers for occopt=    3 , spin-unpolarized case.
 2.000 2.000 2.000 1.229 1.229 0.287 0.000 0.000
 2.000 2.000 1.999 1.143 0.970 0.000 0.000 0.000
 2.000 1.999 1.997 1.997 1.952 0.761 0.000 0.000
 2.000 2.000 1.999 1.640 0.092 0.056 0.000 0.000
 2.000 2.000 2.000 0.860 0.860 0.000 0.000 0.000
 2.000 2.000 0.595 0.595 0.116 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.2238E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1962E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Total charge density [el/Bohr^3]
,     Maximum=    6.2238E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1962E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 ETOT  9  -24.661707031497    -1.770E-06 2.884E-06 3.913E-04
 scprqt: <Vxc>= -5.1721493E-01 hartree
 nlinear, ilinear  0  0
  compute new search direction
 scfcge: actual     9-2-off 7.9054E-01 -2.466170703150E+01  3.1244E-04, end=2

 ITER STEP NUMBER    10
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 10
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  4.41E-10  8.21E-10  8.21E-10  1.03E-10  1.03E-10  3.90E-10  8.90E-10  8.95E-07
 ene: -4.75E-01 -3.57E-01 -3.57E-01 -2.63E-01 -2.63E-01 -2.41E-01  3.49E-01  3.49E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.7538E-01 -3.5658E-01 -3.5658E-01 -2.6312E-01 -2.6312E-01 -2.4057E-01
  3.4931E-01  3.4931E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.45E-09  6.70E-11  1.79E-09  2.50E-11  1.71E-11  1.78E-09  1.37E-09  3.31E-06
 ene: -4.06E-01 -3.78E-01 -3.34E-01 -2.61E-01 -2.58E-01 -1.12E-01  1.64E-02  2.54E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0588E-01 -3.7775E-01 -3.3427E-01 -2.6132E-01 -2.5786E-01 -1.1187E-01
  1.6414E-02  2.5414E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  2.44E-10  9.05E-12  9.50E-12  2.75E-11  5.92E-10  8.14E-11  1.06E-08  2.73E-06
 ene: -5.53E-01 -3.31E-01 -3.25E-01 -3.25E-01 -2.95E-01 -2.54E-01  5.47E-01  6.06E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.5320E-01 -3.3053E-01 -3.2467E-01 -3.2467E-01 -2.9543E-01 -2.5358E-01
  5.4730E-01  6.0557E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  9.24E-10  2.78E-10  1.37E-09  1.37E-10  8.26E-10  5.49E-11  1.10E-09  1.45E-07
 ene: -4.31E-01 -3.49E-01 -3.38E-01 -2.74E-01 -2.28E-01 -2.23E-01  1.34E-01  3.96E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3137E-01 -3.4860E-01 -3.3789E-01 -2.7363E-01 -2.2810E-01 -2.2289E-01
  1.3428E-01  3.9568E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.29E-09  1.29E-09  4.70E-10  1.58E-10  1.58E-10  1.44E-09  1.44E-09  4.76E-10
 ene: -3.73E-01 -3.73E-01 -3.60E-01 -2.56E-01 -2.56E-01 -1.38E-03 -1.38E-03  6.86E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7267E-01 -3.7267E-01 -3.5983E-01 -2.5562E-01 -2.5562E-01 -1.3754E-03
 -1.3754E-03  6.8563E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  8.14E-10  2.56E-12  4.09E-10  4.09E-10  6.35E-13  8.18E-10  4.28E-10  4.23E-10
 ene: -4.03E-01 -3.88E-01 -2.50E-01 -2.50E-01 -2.31E-01 -9.80E-02  1.63E-01  1.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0316E-01 -3.8781E-01 -2.4985E-01 -2.4985E-01 -2.3054E-01 -9.8030E-02
  1.6272E-01  1.6272E-01
 newocc : new Fermi energy is      -0.258451 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occ. numbers for occopt=    3 , spin-unpolarized case.
 2.000 2.000 2.000 1.229 1.229 0.287 0.000 0.000
 2.000 2.000 1.999 1.143 0.970 0.000 0.000 0.000
 2.000 1.999 1.997 1.997 1.952 0.761 0.000 0.000
 2.000 2.000 1.999 1.640 0.092 0.056 0.000 0.000
 2.000 2.000 2.000 0.859 0.859 0.000 0.000 0.000
 2.000 2.000 0.595 0.595 0.116 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.2233E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1961E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Total charge density [el/Bohr^3]
,     Maximum=    6.2233E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1961E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 ETOT 10  -24.661707080127    -4.863E-08 3.308E-06 5.767E-04
 scprqt: <Vxc>= -5.1722669E-01 hartree
 findmin : lambda_predict   6.7960E-01 etotal_predict  -2.4661707080E+01
 scfcge: actual    10-2-1   6.7938E-01 -2.466170708013E+01  4.6543E-04
 scfcge: predict            6.7960E-01 suff. close => next line, ilinear= 1
 scfcge:
 scfcge: start     10-3-0   0.0000E+00 -2.466170708013E+01  4.6543E-04

 ITER STEP NUMBER    11
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 11
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  4.69E-10  1.78E-09  1.78E-09  1.96E-10  1.94E-10  6.40E-10  2.02E-09  1.48E-07
 ene: -4.75E-01 -3.57E-01 -3.57E-01 -2.63E-01 -2.63E-01 -2.41E-01  3.49E-01  3.49E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.7539E-01 -3.5653E-01 -3.5653E-01 -2.6304E-01 -2.6304E-01 -2.4050E-01
  3.4935E-01  3.4935E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  2.60E-09  5.79E-10  1.56E-09  1.39E-10  3.34E-10  1.64E-09  6.09E-09  3.18E-08
 ene: -4.06E-01 -3.78E-01 -3.34E-01 -2.61E-01 -2.58E-01 -1.12E-01  1.64E-02  2.54E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0585E-01 -3.7771E-01 -3.3424E-01 -2.6124E-01 -2.5778E-01 -1.1182E-01
  1.6427E-02  2.5408E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  7.76E-10  1.01E-10  2.28E-10  3.25E-10  2.05E-09  2.31E-10  2.44E-09  1.14E-06
 ene: -5.53E-01 -3.30E-01 -3.25E-01 -3.25E-01 -2.95E-01 -2.53E-01  5.47E-01  6.06E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.5321E-01 -3.3047E-01 -3.2462E-01 -3.2462E-01 -2.9535E-01 -2.5350E-01
  5.4739E-01  6.0553E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  2.44E-09  1.24E-09  1.57E-09  8.19E-10  1.47E-09  7.10E-10  3.00E-09  6.46E-08
 ene: -4.31E-01 -3.49E-01 -3.38E-01 -2.74E-01 -2.28E-01 -2.23E-01  1.34E-01  3.96E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3136E-01 -3.4855E-01 -3.3785E-01 -2.7356E-01 -2.2804E-01 -2.2282E-01
  1.3429E-01  3.9565E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.68E-09  1.68E-09  2.21E-09  8.62E-10  8.62E-10  1.93E-09  1.93E-09  2.22E-09
 ene: -3.73E-01 -3.73E-01 -3.60E-01 -2.56E-01 -2.56E-01 -1.34E-03 -1.34E-03  6.85E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7262E-01 -3.7262E-01 -3.5979E-01 -2.5555E-01 -2.5555E-01 -1.3382E-03
 -1.3382E-03  6.8531E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.28E-09  6.39E-12  1.85E-09  1.85E-09  1.68E-11  1.36E-09  1.75E-09  1.75E-09
 ene: -4.03E-01 -3.88E-01 -2.50E-01 -2.50E-01 -2.30E-01 -9.80E-02  1.63E-01  1.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0312E-01 -3.8775E-01 -2.4979E-01 -2.4979E-01 -2.3046E-01 -9.8027E-02
  1.6270E-01  1.6270E-01
 newocc : new Fermi energy is      -0.258378 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occ. numbers for occopt=    3 , spin-unpolarized case.
 2.000 2.000 2.000 1.229 1.229 0.287 0.000 0.000
 2.000 2.000 1.999 1.142 0.970 0.000 0.000 0.000
 2.000 1.999 1.997 1.997 1.952 0.761 0.000 0.000
 2.000 2.000 1.999 1.641 0.092 0.056 0.000 0.000
 2.000 2.000 2.000 0.860 0.860 0.000 0.000 0.000
 2.000 2.000 0.595 0.595 0.116 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.2222E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1962E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Total charge density [el/Bohr^3]
,     Maximum=    6.2222E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1962E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 ETOT 11  -24.661707223620    -1.435E-07 1.139E-06 9.854E-05
 scprqt: <Vxc>= -5.1724263E-01 hartree
 nlinear, ilinear  1  1
  compute new search direction
  energy CG update : after 2D interpolation,
     computation in the next plane

 scfcge: actual    11-3-off 7.5160E-01 -2.466170722362E+01  6.5974E-05, end=4
 scfcge:

 ITER STEP NUMBER    12
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 12
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  4.13E-10  5.82E-10  5.82E-10  1.07E-10  1.08E-10  3.06E-10  6.76E-10  1.96E-07
 ene: -4.75E-01 -3.57E-01 -3.57E-01 -2.63E-01 -2.63E-01 -2.41E-01  3.49E-01  3.49E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.7540E-01 -3.5659E-01 -3.5659E-01 -2.6311E-01 -2.6311E-01 -2.4057E-01
  3.4936E-01  3.4936E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.19E-09  4.41E-11  1.45E-09  4.24E-12  7.64E-12  1.44E-09  1.18E-09  3.92E-07
 ene: -4.06E-01 -3.78E-01 -3.34E-01 -2.61E-01 -2.58E-01 -1.12E-01  1.64E-02  2.54E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0590E-01 -3.7776E-01 -3.3427E-01 -2.6130E-01 -2.5785E-01 -1.1185E-01
  1.6387E-02  2.5404E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  3.62E-10  6.28E-12  7.75E-12  1.44E-11  4.80E-10  7.37E-11  1.24E-09  2.80E-06
 ene: -5.53E-01 -3.31E-01 -3.25E-01 -3.25E-01 -2.95E-01 -2.54E-01  5.47E-01  6.06E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.5321E-01 -3.3054E-01 -3.2468E-01 -3.2468E-01 -2.9541E-01 -2.5356E-01
  5.4743E-01  6.0550E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  7.15E-10  1.55E-10  1.18E-09  1.10E-10  7.27E-10  2.14E-11  9.57E-10  3.00E-09
 ene: -4.31E-01 -3.49E-01 -3.38E-01 -2.74E-01 -2.28E-01 -2.23E-01  1.34E-01  3.96E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3138E-01 -3.4862E-01 -3.3788E-01 -2.7362E-01 -2.2809E-01 -2.2289E-01
  1.3426E-01  3.9561E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.11E-09  1.11E-09  2.62E-10  9.40E-11  9.40E-11  1.21E-09  1.21E-09  2.74E-10
 ene: -3.73E-01 -3.73E-01 -3.60E-01 -2.56E-01 -2.56E-01 -1.36E-03 -1.36E-03  6.85E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7266E-01 -3.7266E-01 -3.5985E-01 -2.5562E-01 -2.5562E-01 -1.3600E-03
 -1.3600E-03  6.8487E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  7.07E-10  1.38E-12  2.32E-10  2.32E-10  2.10E-12  7.35E-10  2.52E-10  2.53E-10
 ene: -4.03E-01 -3.88E-01 -2.50E-01 -2.50E-01 -2.31E-01 -9.81E-02  1.63E-01  1.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0315E-01 -3.8780E-01 -2.4985E-01 -2.4985E-01 -2.3053E-01 -9.8056E-02
  1.6267E-01  1.6267E-01
 newocc : new Fermi energy is      -0.258442 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occ. numbers for occopt=    3 , spin-unpolarized case.
 2.000 2.000 2.000 1.229 1.229 0.287 0.000 0.000
 2.000 2.000 1.999 1.142 0.970 0.000 0.000 0.000
 2.000 1.999 1.997 1.997 1.952 0.761 0.000 0.000
 2.000 2.000 1.999 1.641 0.092 0.056 0.000 0.000
 2.000 2.000 2.000 0.860 0.860 0.000 0.000 0.000
 2.000 2.000 0.595 0.595 0.116 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.2226E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1962E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Total charge density [el/Bohr^3]
,     Maximum=    6.2226E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1962E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 ETOT 12  -24.661707267515    -4.389E-08 2.803E-06 1.082E-07
 scprqt: <Vxc>= -5.1723223E-01 hartree
 nlinear, ilinear  1  0
 scfcge: actual    12-4-off 7.5160E-01 -2.466170726752E+01  8.7034E-08, end=1

 ITER STEP NUMBER    13
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 13
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  6.28E-14  8.61E-15  8.54E-15  1.22E-13  1.22E-13  7.64E-14  1.74E-13  3.08E-08
 ene: -4.75E-01 -3.57E-01 -3.57E-01 -2.63E-01 -2.63E-01 -2.41E-01  3.49E-01  3.49E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.7539E-01 -3.5658E-01 -3.5658E-01 -2.6310E-01 -2.6310E-01 -2.4056E-01
  3.4937E-01  3.4937E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  7.00E-14  9.42E-15  2.16E-14  3.08E-15  1.35E-13  4.30E-14  3.83E-13  7.61E-09
 ene: -4.06E-01 -3.78E-01 -3.34E-01 -2.61E-01 -2.58E-01 -1.12E-01  1.64E-02  2.54E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0588E-01 -3.7775E-01 -3.3426E-01 -2.6129E-01 -2.5784E-01 -1.1184E-01
  1.6397E-02  2.5405E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  9.75E-14  2.74E-14  4.79E-15  1.12E-14  2.37E-13  7.18E-14  1.91E-11  1.21E-06
 ene: -5.53E-01 -3.31E-01 -3.25E-01 -3.25E-01 -2.95E-01 -2.54E-01  5.47E-01  6.06E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.5320E-01 -3.3053E-01 -3.2467E-01 -3.2467E-01 -2.9540E-01 -2.5355E-01
  5.4744E-01  6.0550E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  5.57E-14  5.45E-14  9.43E-14  2.51E-13  2.72E-13  7.70E-14  1.59E-12  8.62E-09
 ene: -4.31E-01 -3.49E-01 -3.38E-01 -2.74E-01 -2.28E-01 -2.23E-01  1.34E-01  3.96E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3137E-01 -3.4860E-01 -3.3787E-01 -2.7361E-01 -2.2808E-01 -2.2288E-01
  1.3427E-01  3.9562E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.10E-13  1.10E-13  7.23E-14  2.02E-13  2.02E-13  2.12E-13  2.12E-13  7.11E-14
 ene: -3.73E-01 -3.73E-01 -3.60E-01 -2.56E-01 -2.56E-01 -1.35E-03 -1.35E-03  6.85E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7265E-01 -3.7265E-01 -3.5984E-01 -2.5561E-01 -2.5561E-01 -1.3497E-03
 -1.3497E-03  6.8497E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  8.22E-14  1.81E-14  1.10E-13  1.09E-13  2.56E-15  7.86E-14  1.19E-13  1.50E-13
 ene: -4.03E-01 -3.88E-01 -2.50E-01 -2.50E-01 -2.31E-01 -9.80E-02  1.63E-01  1.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0314E-01 -3.8779E-01 -2.4984E-01 -2.4984E-01 -2.3052E-01 -9.8046E-02
  1.6268E-01  1.6268E-01
 newocc : new Fermi energy is      -0.258431 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occ. numbers for occopt=    3 , spin-unpolarized case.
 2.000 2.000 2.000 1.229 1.229 0.287 0.000 0.000
 2.000 2.000 1.999 1.142 0.970 0.000 0.000 0.000
 2.000 1.999 1.997 1.997 1.952 0.761 0.000 0.000
 2.000 2.000 1.999 1.641 0.092 0.056 0.000 0.000
 2.000 2.000 2.000 0.860 0.860 0.000 0.000 0.000
 2.000 2.000 0.595 0.595 0.116 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.2226E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1962E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Total charge density [el/Bohr^3]
,     Maximum=    6.2226E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1962E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 ETOT 13  -24.661707267542    -2.658E-11 1.211E-06 1.200E-08
 scprqt: <Vxc>= -5.1723217E-01 hartree
 nlinear, ilinear  1  0
 scfcge: actual    13-4-off 7.5160E-01 -2.466170726754E+01  9.5703E-09, end=1

 ITER STEP NUMBER    14
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 14
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.03E-15  5.27E-15  5.26E-15  6.30E-15  6.31E-15  2.71E-15  1.14E-14  3.78E-08
 ene: -4.75E-01 -3.57E-01 -3.57E-01 -2.63E-01 -2.63E-01 -2.41E-01  3.49E-01  3.49E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.7539E-01 -3.5658E-01 -3.5658E-01 -2.6310E-01 -2.6310E-01 -2.4056E-01
  3.4937E-01  3.4937E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.32E-14  2.86E-15  4.92E-15  1.61E-16  9.53E-15  2.90E-15  5.86E-14  9.44E-08
 ene: -4.06E-01 -3.78E-01 -3.34E-01 -2.61E-01 -2.58E-01 -1.12E-01  1.64E-02  2.54E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0588E-01 -3.7775E-01 -3.3426E-01 -2.6129E-01 -2.5784E-01 -1.1184E-01
  1.6397E-02  2.5405E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.36E-14  3.27E-16  2.28E-15  3.16E-15  6.83E-15  4.20E-15  1.24E-11  2.53E-06
 ene: -5.53E-01 -3.31E-01 -3.25E-01 -3.25E-01 -2.95E-01 -2.54E-01  5.47E-01  6.05E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.5320E-01 -3.3053E-01 -3.2467E-01 -3.2467E-01 -2.9540E-01 -2.5355E-01
  5.4744E-01  6.0550E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.26E-14  1.49E-14  7.20E-16  1.73E-14  3.41E-15  1.06E-14  3.29E-14  1.80E-10
 ene: -4.31E-01 -3.49E-01 -3.38E-01 -2.74E-01 -2.28E-01 -2.23E-01  1.34E-01  3.96E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3137E-01 -3.4860E-01 -3.3787E-01 -2.7361E-01 -2.2808E-01 -2.2288E-01
  1.3427E-01  3.9562E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  5.22E-16  5.22E-16  1.95E-14  1.43E-14  1.43E-14  1.48E-14  1.48E-14  1.81E-14
 ene: -3.73E-01 -3.73E-01 -3.60E-01 -2.56E-01 -2.56E-01 -1.35E-03 -1.35E-03  6.85E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7265E-01 -3.7265E-01 -3.5984E-01 -2.5561E-01 -2.5561E-01 -1.3496E-03
 -1.3496E-03  6.8497E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.13E-15  6.34E-17  2.64E-14  2.60E-14  1.27E-15  1.51E-15  2.58E-14  2.60E-14
 ene: -4.03E-01 -3.88E-01 -2.50E-01 -2.50E-01 -2.31E-01 -9.80E-02  1.63E-01  1.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0314E-01 -3.8779E-01 -2.4984E-01 -2.4984E-01 -2.3052E-01 -9.8046E-02
  1.6268E-01  1.6268E-01
 newocc : new Fermi energy is      -0.258431 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occ. numbers for occopt=    3 , spin-unpolarized case.
 2.000 2.000 2.000 1.229 1.229 0.287 0.000 0.000
 2.000 2.000 1.999 1.142 0.970 0.000 0.000 0.000
 2.000 1.999 1.997 1.997 1.952 0.761 0.000 0.000
 2.000 2.000 1.999 1.641 0.092 0.056 0.000 0.000
 2.000 2.000 2.000 0.860 0.860 0.000 0.000 0.000
 2.000 2.000 0.595 0.595 0.116 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.2226E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1962E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Total charge density [el/Bohr^3]
,     Maximum=    6.2226E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1962E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 ETOT 14  -24.661707267544    -2.249E-12 2.533E-06 1.538E-09
 scprqt: <Vxc>= -5.1723218E-01 hartree
 nlinear, ilinear  1  0
 scfcge: actual    14-4-off 7.5160E-01 -2.466170726754E+01  1.1683E-09, end=1

 ITER STEP NUMBER    15
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 15
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  9.77E-16  9.12E-16  9.12E-16  1.86E-15  1.86E-15  9.61E-16  2.62E-15  6.80E-09
 ene: -4.75E-01 -3.57E-01 -3.57E-01 -2.63E-01 -2.63E-01 -2.41E-01  3.49E-01  3.49E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.7539E-01 -3.5658E-01 -3.5658E-01 -2.6310E-01 -2.6310E-01 -2.4056E-01
  3.4937E-01  3.4937E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  3.14E-15  1.86E-16  2.92E-15  5.86E-17  7.04E-16  2.87E-15  5.77E-15  1.86E-09
 ene: -4.06E-01 -3.78E-01 -3.34E-01 -2.61E-01 -2.58E-01 -1.12E-01  1.64E-02  2.54E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0588E-01 -3.7775E-01 -3.3426E-01 -2.6129E-01 -2.5784E-01 -1.1184E-01
  1.6397E-02  2.5405E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.93E-15  3.51E-18  5.32E-17  5.97E-17  5.32E-15  1.38E-15  7.41E-13  9.87E-07
 ene: -5.53E-01 -3.31E-01 -3.25E-01 -3.25E-01 -2.95E-01 -2.54E-01  5.47E-01  6.05E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.5320E-01 -3.3053E-01 -3.2467E-01 -3.2467E-01 -2.9540E-01 -2.5355E-01
  5.4744E-01  6.0549E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.99E-15  1.56E-16  2.95E-15  1.57E-15  1.39E-15  3.21E-16  3.30E-15  4.18E-10
 ene: -4.31E-01 -3.49E-01 -3.38E-01 -2.74E-01 -2.28E-01 -2.23E-01  1.34E-01  3.96E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3137E-01 -3.4860E-01 -3.3787E-01 -2.7361E-01 -2.2808E-01 -2.2288E-01
  1.3427E-01  3.9562E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  3.10E-15  3.10E-15  5.92E-17  2.96E-16  2.96E-16  3.41E-15  3.41E-15  5.56E-17
 ene: -3.73E-01 -3.73E-01 -3.60E-01 -2.56E-01 -2.56E-01 -1.35E-03 -1.35E-03  6.85E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7265E-01 -3.7265E-01 -3.5984E-01 -2.5561E-01 -2.5561E-01 -1.3496E-03
 -1.3496E-03  6.8497E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.72E-15  1.69E-17  2.73E-16  2.24E-16  9.48E-17  1.69E-15  2.72E-16  3.04E-16
 ene: -4.03E-01 -3.88E-01 -2.50E-01 -2.50E-01 -2.31E-01 -9.80E-02  1.63E-01  1.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0314E-01 -3.8779E-01 -2.4984E-01 -2.4984E-01 -2.3052E-01 -9.8046E-02
  1.6268E-01  1.6268E-01
 newocc : new Fermi energy is      -0.258431 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occ. numbers for occopt=    3 , spin-unpolarized case.
 2.000 2.000 2.000 1.229 1.229 0.287 0.000 0.000
 2.000 2.000 1.999 1.142 0.970 0.000 0.000 0.000
 2.000 1.999 1.997 1.997 1.952 0.761 0.000 0.000
 2.000 2.000 1.999 1.641 0.092 0.056 0.000 0.000
 2.000 2.000 2.000 0.860 0.860 0.000 0.000 0.000
 2.000 2.000 0.595 0.595 0.116 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.2226E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1962E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Total charge density [el/Bohr^3]
,     Maximum=    6.2226E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1962E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 ETOT 15  -24.661707267544    -3.624E-13 9.866E-07 1.673E-10
 scprqt: <Vxc>= -5.1723216E-01 hartree
 nlinear, ilinear  1  0
 scfcge: actual    15-4-off 7.5160E-01 -2.466170726754E+01  1.3032E-10, end=1

 ITER STEP NUMBER    16
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 16
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  2.13E-17  1.77E-16  1.77E-16  6.27E-17  6.27E-17  9.70E-17  6.74E-16  8.71E-09
 ene: -4.75E-01 -3.57E-01 -3.57E-01 -2.63E-01 -2.63E-01 -2.41E-01  3.49E-01  3.49E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.7539E-01 -3.5658E-01 -3.5658E-01 -2.6310E-01 -2.6310E-01 -2.4056E-01
  3.4937E-01  3.4937E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  3.29E-16  6.85E-17  1.25E-16  9.86E-19  1.52E-16  9.84E-17  1.12E-15  2.36E-08
 ene: -4.06E-01 -3.78E-01 -3.34E-01 -2.61E-01 -2.58E-01 -1.12E-01  1.64E-02  2.54E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0588E-01 -3.7775E-01 -3.3426E-01 -2.6129E-01 -2.5784E-01 -1.1184E-01
  1.6397E-02  2.5405E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  2.03E-16  2.69E-17  5.10E-17  6.65E-17  1.71E-17  6.32E-17  5.04E-13  2.24E-06
 ene: -5.53E-01 -3.31E-01 -3.25E-01 -3.25E-01 -2.95E-01 -2.54E-01  5.47E-01  6.05E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.5320E-01 -3.3053E-01 -3.2467E-01 -3.2467E-01 -2.9540E-01 -2.5355E-01
  5.4744E-01  6.0549E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  3.78E-16  3.28E-16  1.14E-16  2.97E-16  1.61E-16  2.15E-16  5.25E-16  9.47E-12
 ene: -4.31E-01 -3.49E-01 -3.38E-01 -2.74E-01 -2.28E-01 -2.23E-01  1.34E-01  3.96E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3137E-01 -3.4860E-01 -3.3787E-01 -2.7361E-01 -2.2808E-01 -2.2288E-01
  1.3427E-01  3.9562E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  9.10E-17  9.10E-17  4.13E-16  2.44E-16  2.44E-16  2.58E-16  2.58E-16  3.90E-16
 ene: -3.73E-01 -3.73E-01 -3.60E-01 -2.56E-01 -2.56E-01 -1.35E-03 -1.35E-03  6.85E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7265E-01 -3.7265E-01 -3.5984E-01 -2.5561E-01 -2.5561E-01 -1.3496E-03
 -1.3496E-03  6.8497E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  9.09E-17  1.61E-18  5.33E-16  5.48E-16  2.45E-17  1.02E-16  5.39E-16  5.43E-16
 ene: -4.03E-01 -3.88E-01 -2.50E-01 -2.50E-01 -2.31E-01 -9.80E-02  1.63E-01  1.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0314E-01 -3.8779E-01 -2.4984E-01 -2.4984E-01 -2.3052E-01 -9.8046E-02
  1.6268E-01  1.6268E-01
 newocc : new Fermi energy is      -0.258431 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occ. numbers for occopt=    3 , spin-unpolarized case.
 2.000 2.000 2.000 1.229 1.229 0.287 0.000 0.000
 2.000 2.000 1.999 1.142 0.970 0.000 0.000 0.000
 2.000 1.999 1.997 1.997 1.952 0.761 0.000 0.000
 2.000 2.000 1.999 1.641 0.092 0.056 0.000 0.000
 2.000 2.000 2.000 0.860 0.860 0.000 0.000 0.000
 2.000 2.000 0.595 0.595 0.116 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.2226E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1962E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Total charge density [el/Bohr^3]
,     Maximum=    6.2226E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1962E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 ETOT 16  -24.661707267544     1.243E-13 2.236E-06 2.432E-11
 scprqt: <Vxc>= -5.1723217E-01 hartree

 At SCF step   16       vres2   =  2.43E-11 < tolvrs=  1.00E-10 =>converged.

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  1.88952589E-02  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  1.88952589E-02  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  1.88952589E-02  sigma(2 1)=  0.00000000E+00

   1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
   1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ioarr: writing density data
ioarr: file name is Fe_o_DS1_DEN
ioarr: data written to disk file Fe_o_DS1_DEN
================================================================================

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


 outwf: write wavefunction to file Fe_o_DS1_WFK, with accesswff -1
 outwf with iomode: -1, cpu:     0.00, wall:     0.00

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  1.88952589E-02  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  1.88952589E-02  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  1.88952589E-02  sigma(2 1)=  0.00000000E+00

-Cartesian components of stress tensor (GPa)         [Pressure= -5.5592E+02 GPa]
- sigma(1 1)=  5.55917617E+02  sigma(3 2)=  0.00000000E+00
- sigma(2 2)=  5.55917617E+02  sigma(3 1)=  0.00000000E+00
- sigma(3 3)=  5.55917617E+02  sigma(2 1)=  0.00000000E+00

================================================================================
== DATASET  2 ==================================================================
-   nproc =    1


 getdim_nloc : deduce lmnmax  =   8, lnmax  =   2,
                      lmnmaxso=   8, 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=  7.9610044E+01 bohr^3
 Angles (23,13,12)=  1.09471221E+02  1.09471221E+02  1.09471221E+02 degrees

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  18  18  18
         ecut(hartree)=     18.000   => boxcut(ratio)=   2.00790
   1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
   1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 newkpt: spin channel isppol2 =     1
 wfconv:     8 bands initialized randomly with npw=   294, for ikpt=     1
 wfconv:     8 bands initialized randomly with npw=   296, for ikpt=     2
 wfconv:     8 bands initialized randomly with npw=   301, for ikpt=     3
 wfconv:     8 bands initialized randomly with npw=   286, for ikpt=     4
 wfconv:     8 bands initialized randomly with npw=   291, for ikpt=     5
 wfconv:     8 bands initialized randomly with npw=   281, for ikpt=     6
 newkpt: spin channel isppol2 =     2
 wfconv:     8 bands initialized randomly with npw=   294, for ikpt=     1
 wfconv:     8 bands initialized randomly with npw=   296, for ikpt=     2
 wfconv:     8 bands initialized randomly with npw=   301, for ikpt=     3
 wfconv:     8 bands initialized randomly with npw=   286, for ikpt=     4
 wfconv:     8 bands initialized randomly with npw=   291, for ikpt=     5
 wfconv:     8 bands initialized randomly with npw=   281, for ikpt=     6

_setup2: Arith. and geom. avg. npw (full set) are     290.438     290.380
 initro : for itypat=  1, take decay length=      0.8000,
 initro : indeed, coreel=     18.0000, nval=  8 and densty=  0.0000E+00.

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

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  18  18  18
         ecut(hartree)=     18.000   => boxcut(ratio)=   2.00790

 ITER STEP NUMBER     1
 vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 0  1
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.11E+00  7.26E-01  7.11E-01  2.87E-01  6.86E-01  3.15E-01  2.11E-01  2.40E-01
 ene: -6.99E-01 -6.58E-01 -6.27E-01 -5.92E-01 -5.03E-01 -1.95E-01  3.20E-01  3.59E-01
 res:  2.55E-03  2.67E-03  6.58E-03  4.72E-03  8.54E-03  1.40E-02  3.88E-03  9.99E-03
 ene: -7.71E-01 -7.70E-01 -7.34E-01 -7.23E-01 -7.22E-01 -4.81E-01  2.53E-01  2.76E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -7.7095E-01 -7.6973E-01 -7.3369E-01 -7.2283E-01 -7.2194E-01 -4.8058E-01
  2.5274E-01  2.7647E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  7.37E-01  3.55E-01  4.80E-01  2.42E-01  1.16E+00  3.83E-01  1.03E-01  1.65E-01
 ene: -7.00E-01 -6.62E-01 -6.03E-01 -3.25E-01 -1.75E-01 -5.11E-02  2.35E-01  3.31E-01
 res:  1.64E-03  4.10E-03  5.96E-03  4.71E-02  3.87E-01  8.08E-02  1.71E-01  4.48E-02
 ene: -7.79E-01 -7.66E-01 -7.25E-01 -7.20E-01 -7.02E-01 -2.19E-01 -1.17E-01  1.77E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -7.7919E-01 -7.6599E-01 -7.2504E-01 -7.2003E-01 -7.0245E-01 -2.1881E-01
 -1.1674E-01  1.7680E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  7.74E-01  6.73E-01  5.25E-01  7.61E-01  6.70E-01  3.39E-01  5.46E-01  3.64E-01
 ene: -7.23E-01 -6.93E-01 -6.56E-01 -5.71E-01 -4.98E-01 -2.62E-01  6.02E-01  6.90E-01
 res:  1.29E-03  1.69E-03  4.17E-03  6.41E-03  1.44E-02  1.41E-02  3.88E-03  1.02E-02
 ene: -7.77E-01 -7.58E-01 -7.57E-01 -7.42E-01 -7.22E-01 -5.81E-01  5.21E-01  5.35E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -7.7689E-01 -7.5784E-01 -7.5661E-01 -7.4225E-01 -7.2164E-01 -5.8115E-01
  5.2065E-01  5.3502E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.18E+00  8.12E-01  7.07E-01  6.06E-01  2.69E-01  4.10E-01  4.11E-01  2.59E-01
 ene: -6.77E-01 -6.49E-01 -6.15E-01 -6.01E-01 -4.76E-01 -2.72E-01  1.05E-01  5.91E-01
 res:  2.62E-03  3.64E-03  6.66E-03  5.81E-03  2.03E-02  1.19E-02  7.94E-03  1.67E-02
 ene: -7.68E-01 -7.62E-01 -7.31E-01 -7.21E-01 -6.93E-01 -3.86E-01  8.75E-03  3.34E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -7.6798E-01 -7.6191E-01 -7.3117E-01 -7.2058E-01 -6.9273E-01 -3.8582E-01
  8.7468E-03  3.3380E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  7.19E-01  6.90E-01  1.88E-01  4.45E-01  6.20E-01  8.83E-02  7.94E-01  1.36E+00
 ene: -7.00E-01 -6.38E-01 -5.84E-01 -4.16E-01 -1.17E-01 -2.69E-02  5.51E-02  3.34E-01
 res:  1.61E-03  5.06E-03  1.05E-02  3.55E-02  1.60E-01  6.15E-02  2.62E-02  2.88E-02
 ene: -7.65E-01 -7.55E-01 -7.46E-01 -7.14E-01 -6.79E-01 -1.12E-01 -1.02E-01 -6.32E-02
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -7.6470E-01 -7.5510E-01 -7.4592E-01 -7.1436E-01 -6.7876E-01 -1.1152E-01
 -1.0234E-01 -6.3168E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  9.14E-01  6.11E-01  3.56E-01  4.39E-01  5.61E-01  3.16E-01  1.97E-01  1.93E-01
 ene: -7.25E-01 -6.75E-01 -6.23E-01 -5.06E-01 -4.16E-01  1.96E-02  1.79E-01  3.61E-01
 res:  1.77E-03  2.50E-03  6.93E-03  2.13E-02  3.50E-02  3.46E-02  5.62E-03  2.74E-02
 ene: -7.67E-01 -7.54E-01 -7.00E-01 -7.00E-01 -6.90E-01 -1.79E-01  8.56E-02  9.08E-02
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -7.6677E-01 -7.5423E-01 -6.9991E-01 -6.9974E-01 -6.9027E-01 -1.7948E-01
  8.5634E-02  9.0798E-02
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.12E+00  7.36E-01  7.22E-01  2.90E-01  6.97E-01  3.30E-01  2.15E-01  2.39E-01
 ene: -6.12E-01 -5.71E-01 -5.38E-01 -5.05E-01 -4.20E-01 -9.37E-02  4.19E-01  4.63E-01
 res:  2.45E-03  2.75E-03  6.52E-03  4.83E-03  8.27E-03  1.42E-02  3.42E-03  1.03E-02
 ene: -6.83E-01 -6.82E-01 -6.47E-01 -6.37E-01 -6.36E-01 -3.80E-01  3.56E-01  3.75E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -6.8340E-01 -6.8214E-01 -6.4675E-01 -6.3673E-01 -6.3586E-01 -3.7982E-01
  3.5594E-01  3.7514E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  7.55E-01  3.61E-01  4.85E-01  2.43E-01  1.16E+00  3.70E-01  1.04E-01  1.67E-01
 ene: -6.14E-01 -5.78E-01 -5.12E-01 -2.29E-01 -7.50E-02  4.71E-02  3.32E-01  4.40E-01
 res:  1.61E-03  3.96E-03  5.76E-03  4.59E-02  4.28E-01  7.63E-02  1.60E-01  4.60E-02
 ene: -6.92E-01 -6.78E-01 -6.39E-01 -6.34E-01 -6.14E-01 -1.19E-01 -1.93E-02  2.79E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -6.9155E-01 -6.7849E-01 -6.3909E-01 -6.3398E-01 -6.1431E-01 -1.1913E-01
 -1.9346E-02  2.7875E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  7.83E-01  6.81E-01  5.25E-01  7.71E-01  6.79E-01  3.38E-01  5.47E-01  3.67E-01
 ene: -6.35E-01 -6.05E-01 -5.66E-01 -4.84E-01 -4.13E-01 -1.64E-01  7.04E-01  7.91E-01
 res:  1.28E-03  1.64E-03  4.44E-03  6.88E-03  1.45E-02  1.35E-02  3.84E-03  1.02E-02
 ene: -6.90E-01 -6.71E-01 -6.69E-01 -6.56E-01 -6.35E-01 -4.80E-01  6.23E-01  6.33E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -6.8999E-01 -6.7055E-01 -6.6930E-01 -6.5612E-01 -6.3543E-01 -4.7978E-01
  6.2261E-01  6.3257E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.19E+00  8.26E-01  7.26E-01  6.22E-01  2.68E-01  4.18E-01  4.19E-01  2.47E-01
 ene: -5.88E-01 -5.62E-01 -5.26E-01 -5.16E-01 -3.86E-01 -1.70E-01  2.01E-01  6.91E-01
 res:  2.59E-03  3.58E-03  6.28E-03  6.06E-03  1.95E-02  1.19E-02  7.65E-03  1.54E-02
 ene: -6.81E-01 -6.74E-01 -6.45E-01 -6.34E-01 -6.07E-01 -2.85E-01  1.09E-01  4.38E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -6.8054E-01 -6.7415E-01 -6.4479E-01 -6.3423E-01 -6.0667E-01 -2.8502E-01
  1.0903E-01  4.3833E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  7.31E-01  7.05E-01  1.93E-01  4.49E-01  6.20E-01  8.82E-02  8.17E-01  1.36E+00
 ene: -6.12E-01 -5.50E-01 -5.00E-01 -3.31E-01 -2.72E-02  7.30E-02  1.59E-01  4.26E-01
 res:  1.53E-03  5.11E-03  9.35E-03  3.44E-02  1.52E-01  5.68E-02  2.70E-02  2.72E-02
 ene: -6.77E-01 -6.68E-01 -6.60E-01 -6.28E-01 -5.96E-01 -1.16E-02 -4.38E-03  3.84E-02
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -6.7725E-01 -6.6801E-01 -6.5963E-01 -6.2842E-01 -5.9604E-01 -1.1630E-02
 -4.3840E-03  3.8425E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  9.26E-01  6.22E-01  3.62E-01  4.52E-01  5.87E-01  3.57E-01  1.76E-01  2.23E-01
 ene: -6.32E-01 -5.97E-01 -5.08E-01 -4.67E-01 -3.39E-01  1.14E-01  2.61E-01  4.04E-01
 res:  1.75E-03  3.14E-03  7.22E-03  1.29E-02  4.21E-02  3.12E-02  5.71E-03  1.72E-02
 ene: -6.79E-01 -6.68E-01 -6.14E-01 -6.13E-01 -6.06E-01 -8.76E-02  1.89E-01  1.93E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -6.7938E-01 -6.6810E-01 -6.1388E-01 -6.1321E-01 -6.0632E-01 -8.7597E-02
  1.8888E-01  1.9264E-01
 newocc : new Fermi energy is      -0.640737 , with nelect=      8.000000
  Number of bissection calls =  49
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 1.000 1.000 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.998 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 1.000 0.003 0.000 0.000
 1.000 1.000 1.000 1.000 0.995 0.000 0.000 0.000
 1.000 1.000 1.000 0.999 0.978 0.000 0.000 0.000
 1.000 1.000 0.997 0.997 0.993 0.000 0.000 0.000
  (2) spin down values
 0.986 0.984 0.646 0.401 0.380 0.000 0.000 0.000
 0.994 0.978 0.459 0.337 0.066 0.000 0.000 0.000
 0.993 0.952 0.946 0.823 0.370 0.000 0.000 0.000
 0.982 0.966 0.600 0.343 0.032 0.000 0.000 0.000
 0.975 0.939 0.869 0.226 0.011 0.000 0.000 0.000
 0.979 0.939 0.064 0.060 0.031 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    9.4605E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    2.0742E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    5.9166E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.4185E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9934E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    3.5438E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    6.5577E-05  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0066E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    2.3969E-01  at reduced coord.    0.8333    0.8333    0.9444
,     Minimum=    7.6269E-05  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    1.9868E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    3.6770E-01  at reduced coord.    0.0000    0.0000    0.0000
,     Minimum=    1.2466E-01  at reduced coord.    0.7222    0.4444    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    9.4605E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    2.0742E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    5.9166E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.4185E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9934E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    3.5438E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    6.5577E-05  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0066E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    2.3969E-01  at reduced coord.    0.8333    0.8333    0.9444
,     Minimum=    7.6269E-05  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    1.9868E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    3.6770E-01  at reduced coord.    0.0000    0.0000    0.0000
,     Minimum=    1.2466E-01  at reduced coord.    0.7222    0.4444    0.2222
 ETOT  1  -23.446225794160    -2.34E+01 4.28E-01 2.31E+03 1.987
 scprqt: <Vxc>= -4.2613691E-01 hartree
 scfcge:
 scfcge:istep-iline_cge-ilinmin lambda      etot             resid
 scfcge: actual     1-0-0   0.0000E+00 -2.344622579416E+01  1.3648E+03

 ITER STEP NUMBER     2
 vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 0  2
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.78E-02  3.46E-02  3.27E-02  6.46E-03  7.18E-03  3.04E-02  1.42E-02  4.25E-02
 ene: -4.28E-01 -1.25E-01 -1.24E-01  3.55E-02  3.64E-02  5.35E-02  4.63E-01  4.67E-01
 res:  4.22E-07  2.19E-06  2.00E-05  1.15E-05  1.97E-04  1.44E-04  2.11E-05  2.92E-06
 ene: -4.28E-01 -1.25E-01 -1.25E-01  3.50E-02  3.51E-02  5.27E-02  4.63E-01  4.67E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -4.2765E-01 -1.2487E-01 -1.2486E-01  3.5023E-02  3.5053E-02  5.2719E-02
  4.6263E-01  4.6720E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  3.83E-02  6.19E-02  8.92E-03  9.12E-03  2.02E-02  2.89E-02  5.02E-02  3.08E-02
 ene: -2.53E-01 -2.31E-01 -1.58E-01  4.33E-02  4.95E-02  1.53E-01  2.13E-01  3.62E-01
 res:  5.40E-05  2.52E-06  2.36E-05  3.77E-05  1.31E-04  2.01E-04  7.29E-04  1.78E-03
 ene: -2.55E-01 -2.31E-01 -1.59E-01  4.31E-02  4.89E-02  1.52E-01  2.11E-01  3.55E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -2.5459E-01 -2.3135E-01 -1.5905E-01  4.3118E-02  4.8888E-02  1.5225E-01
  2.1055E-01  3.5506E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  6.40E-04  2.20E-02  1.38E-02  2.90E-02  1.10E-02  1.10E-02  2.89E-02  3.02E-02
 ene: -5.13E-01 -5.99E-02 -5.59E-02 -4.70E-02 -2.26E-02  4.93E-02  6.35E-01  6.86E-01
 res:  3.03E-07  1.13E-06  2.00E-05  3.88E-07  1.96E-05  1.83E-05  1.49E-03  5.09E-03
 ene: -5.13E-01 -6.00E-02 -6.00E-02 -4.70E-02 -2.35E-02  4.90E-02  6.29E-01  6.75E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -5.1255E-01 -6.0041E-02 -6.0039E-02 -4.6983E-02 -2.3459E-02  4.8953E-02
  6.2906E-01  6.7450E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.63E-02  5.63E-02  1.86E-02  1.07E-02  5.04E-03  2.83E-02  4.52E-02  2.44E-02
 ene: -3.55E-01 -1.68E-01 -1.01E-01 -1.72E-03  5.50E-02  8.79E-02  3.07E-01  4.94E-01
 res:  1.73E-07  5.93E-06  1.01E-05  4.74E-05  1.13E-05  8.98E-05  1.03E-04  4.07E-06
 ene: -3.55E-01 -1.69E-01 -1.02E-01 -2.38E-03  5.46E-02  8.72E-02  3.06E-01  4.94E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -3.5499E-01 -1.6901E-01 -1.0188E-01 -2.3777E-03  5.4618E-02  8.7235E-02
  3.0625E-01  4.9395E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  2.65E-02  3.61E-02  4.04E-02  1.28E-02  1.67E-02  4.20E-02  4.23E-02  2.45E-02
 ene: -2.20E-01 -2.20E-01 -1.53E-01  3.12E-02  3.13E-02  2.05E-01  2.06E-01  2.11E-01
 res:  1.98E-06  2.14E-06  2.53E-06  6.70E-06  6.35E-06  2.14E-06  3.94E-05  6.55E-06
 ene: -2.20E-01 -2.20E-01 -1.54E-01  3.11E-02  3.11E-02  2.05E-01  2.05E-01  2.11E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -2.2003E-01 -2.2003E-01 -1.5351E-01  3.1136E-02  3.1136E-02  2.0492E-01
  2.0492E-01  2.1083E-01
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  6.18E-03  2.64E-02  3.54E-03  1.29E-02  1.96E-02  2.41E-02  1.56E-02  1.72E-02
 ene: -2.60E-01 -1.95E-01  1.72E-03  2.21E-03  4.86E-02  8.25E-02  2.81E-01  2.81E-01
 res:  1.77E-05  1.14E-05  3.39E-06  9.50E-06  4.42E-05  2.18E-06  1.13E-05  1.42E-05
 ene: -2.61E-01 -1.96E-01  1.64E-03  1.64E-03  4.74E-02  8.25E-02  2.81E-01  2.81E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -2.6088E-01 -1.9579E-01  1.6363E-03  1.6371E-03  4.7398E-02  8.2454E-02
  2.8122E-01  2.8122E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  2.20E-02  3.86E-02  3.48E-02  7.75E-03  8.38E-03  3.16E-02  1.63E-02  4.75E-02
 ene: -4.03E-01 -7.93E-02 -7.89E-02  9.31E-02  9.44E-02  1.10E-01  4.98E-01  5.05E-01
 res:  5.98E-07  3.03E-06  2.46E-05  1.42E-05  2.67E-04  2.03E-04  3.71E-05  5.33E-06
 ene: -4.03E-01 -7.97E-02 -7.97E-02  9.25E-02  9.26E-02  1.09E-01  4.98E-01  5.04E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -4.0296E-01 -7.9730E-02 -7.9728E-02  9.2532E-02  9.2576E-02  1.0856E-01
  4.9823E-01  5.0434E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  4.57E-02  7.01E-02  1.16E-02  9.27E-03  2.13E-02  3.10E-02  5.55E-02  3.61E-02
 ene: -2.19E-01 -2.04E-01 -1.15E-01  1.01E-01  1.10E-01  2.12E-01  2.59E-01  4.00E-01
 res:  5.64E-05  2.06E-06  2.80E-05  6.78E-05  2.07E-04  1.53E-04  9.93E-04  1.31E-03
 ene: -2.21E-01 -2.05E-01 -1.16E-01  1.01E-01  1.09E-01  2.11E-01  2.56E-01  3.96E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -2.2108E-01 -2.0452E-01 -1.1613E-01  1.0099E-01  1.0871E-01  2.1089E-01
  2.5642E-01  3.9597E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  8.88E-04  2.56E-02  1.56E-02  3.32E-02  1.09E-02  1.07E-02  3.26E-02  3.38E-02
 ene: -4.88E-01 -8.51E-03 -3.60E-03  7.59E-03  2.91E-02  1.08E-01  6.64E-01  7.16E-01
 res:  4.23E-07  1.95E-06  2.58E-05  5.62E-07  1.90E-05  2.23E-05  1.24E-03  5.47E-03
 ene: -4.88E-01 -8.66E-03 -8.66E-03  7.54E-03  2.83E-02  1.07E-01  6.59E-01  7.03E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -4.8825E-01 -8.6608E-03 -8.6585E-03  7.5404E-03  2.8254E-02  1.0731E-01
  6.5905E-01  7.0276E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.70E-02  6.39E-02  2.09E-02  1.28E-02  5.99E-03  3.05E-02  5.06E-02  2.71E-02
 ene: -3.29E-01 -1.32E-01 -5.28E-02  5.02E-02  1.13E-01  1.47E-01  3.54E-01  5.27E-01
 res:  1.88E-07  7.19E-06  1.38E-05  5.86E-05  1.32E-05  1.47E-04  1.73E-04  7.92E-05
 ene: -3.29E-01 -1.33E-01 -5.37E-02  4.93E-02  1.12E-01  1.46E-01  3.53E-01  5.27E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -3.2902E-01 -1.3251E-01 -5.3682E-02  4.9347E-02  1.1234E-01  1.4587E-01
  3.5306E-01  5.2664E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  2.97E-02  4.01E-02  4.52E-02  1.48E-02  1.94E-02  4.64E-02  4.67E-02  2.73E-02
 ene: -1.88E-01 -1.87E-01 -1.13E-01  8.53E-02  8.54E-02  2.54E-01  2.58E-01  2.59E-01
 res:  2.43E-06  2.56E-06  2.90E-06  8.15E-06  8.16E-06  9.86E-06  2.72E-06  5.61E-05
 ene: -1.88E-01 -1.88E-01 -1.13E-01  8.51E-02  8.51E-02  2.54E-01  2.58E-01  2.58E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -1.8769E-01 -1.8769E-01 -1.1311E-01  8.5147E-02  8.5147E-02  2.5388E-01
  2.5789E-01  2.5790E-01
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  8.62E-03  2.58E-02  3.24E-03  1.65E-02  1.94E-02  2.59E-02  1.74E-02  1.88E-02
 ene: -2.29E-01 -1.55E-01  4.61E-02  4.65E-02  8.92E-02  1.42E-01  3.24E-01  3.24E-01
 res:  9.26E-06  1.90E-05  2.53E-06  1.21E-05  4.29E-05  1.44E-05  1.60E-05  3.24E-05
 ene: -2.29E-01 -1.56E-01  4.60E-02  4.60E-02  8.82E-02  1.42E-01  3.24E-01  3.24E-01
     eigenvalues (hartree) for    8  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -2.2934E-01 -1.5613E-01  4.6045E-02  4.6046E-02  8.8164E-02  1.4207E-01
  3.2424E-01  3.2424E-01
 newocc : new Fermi energy is       0.049695 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.813 0.812 0.425 0.000 0.000
 1.000 1.000 1.000 0.659 0.520 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.519 0.000 0.000
 1.000 1.000 1.000 0.995 0.379 0.023 0.000 0.000
 1.000 1.000 1.000 0.865 0.865 0.000 0.000 0.000
 1.000 1.000 0.992 0.992 0.557 0.036 0.000 0.000
  (2) spin down values
 1.000 1.000 1.000 0.014 0.014 0.003 0.000 0.000
 1.000 1.000 1.000 0.006 0.003 0.000 0.000 0.000
 1.000 0.997 0.997 0.985 0.895 0.003 0.000 0.000
 1.000 1.000 1.000 0.509 0.002 0.000 0.000 0.000
 1.000 1.000 1.000 0.028 0.028 0.000 0.000 0.000
 1.000 1.000 0.590 0.590 0.021 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    3.9750E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    9.8784E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    2.8355E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    5.2106E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.6012E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    1.6513E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    4.6678E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.3988E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    1.9128E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    5.4286E-05  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    1.2024E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.1760E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=    1.3822E-03  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    3.9750E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    9.8784E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    2.8355E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    5.2106E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.6012E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    1.6513E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    4.6678E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.3988E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    1.9128E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    5.4286E-05  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    1.2024E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.1760E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=    1.3822E-03  at reduced coord.    0.7222    0.5000    0.2222
 ETOT  2  -23.953309472451    -5.07E-01 5.47E-03 1.29E+03 1.202
 scprqt: <Vxc>= -5.5297415E-01 hartree
 findmin : lambda_predict   5.7029E-01 etotal_predict  -2.4678796480E+01
 scfcge: actual     2-0-1   1.0000E+00 -2.395330947245E+01  7.6822E+02
 scfcge: predict            5.7029E-01 not close enough => continue minim.

 ITER STEP NUMBER     3
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  3
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.18E-03  3.10E-03  2.07E-02  2.28E-03  6.18E-04  9.55E-03  9.88E-03  2.24E-02
 ene: -5.39E-01 -4.39E-01 -4.38E-01 -3.49E-01 -3.49E-01 -3.24E-01  2.88E-01  2.94E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.3877E-01 -4.3852E-01 -4.3843E-01 -3.4897E-01 -3.4894E-01 -3.2413E-01
  2.8804E-01  2.9367E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.80E-02  8.73E-03  4.14E-03  1.56E-03  1.56E-04  8.78E-03  1.85E-02  1.73E-02
 ene: -4.82E-01 -4.59E-01 -4.08E-01 -3.48E-01 -3.44E-01 -1.84E-01 -5.80E-02  1.84E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8211E-01 -4.5875E-01 -4.0754E-01 -3.4786E-01 -3.4398E-01 -1.8383E-01
 -5.7974E-02  1.8431E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  2.11E-04  2.54E-04  2.08E-03  9.20E-06  2.25E-02  2.40E-03  2.26E-02  4.71E-03
 ene: -6.15E-01 -4.15E-01 -4.09E-01 -4.09E-01 -3.80E-01 -3.40E-01  4.96E-01  5.39E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -6.1506E-01 -4.1511E-01 -4.0859E-01 -4.0851E-01 -3.7963E-01 -3.3959E-01
  4.9646E-01  5.3890E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  3.98E-03  1.95E-02  6.23E-03  6.18E-03  2.12E-03  3.51E-03  2.06E-02  1.47E-02
 ene: -5.01E-01 -4.31E-01 -4.14E-01 -3.58E-01 -3.09E-01 -3.09E-01  6.40E-02  3.34E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.0125E-01 -4.3105E-01 -4.1376E-01 -3.5775E-01 -3.0876E-01 -3.0858E-01
  6.3967E-02  3.3375E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.65E-02  1.65E-02  1.53E-02  4.18E-03  4.18E-03  1.70E-02  1.70E-02  1.53E-02
 ene: -4.49E-01 -4.49E-01 -4.41E-01 -3.41E-01 -3.41E-01 -7.09E-02 -7.09E-02 -5.50E-03
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4928E-01 -4.4928E-01 -4.4082E-01 -3.4055E-01 -3.4055E-01 -7.0884E-02
 -7.0883E-02 -5.5028E-03
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.05E-02  9.38E-05  2.17E-02  2.17E-02  1.06E-02  7.16E-05  2.15E-02  2.15E-02
 ene: -4.78E-01 -4.66E-01 -3.34E-01 -3.34E-01 -3.16E-01 -1.69E-01  9.39E-02  9.39E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.7828E-01 -4.6628E-01 -3.3383E-01 -3.3383E-01 -3.1641E-01 -1.6852E-01
  9.3896E-02  9.3897E-02
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.16E-03  3.30E-03  2.43E-02  2.75E-03  7.40E-04  1.20E-02  1.25E-02  2.60E-02
 ene: -4.80E-01 -3.68E-01 -3.68E-01 -2.76E-01 -2.76E-01 -2.52E-01  3.47E-01  3.57E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.7976E-01 -3.6797E-01 -3.6785E-01 -2.7604E-01 -2.7601E-01 -2.5225E-01
  3.4713E-01  3.5718E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.81E-02  8.45E-03  8.90E-03  2.15E-03  2.05E-04  8.52E-03  2.15E-02  2.24E-02
 ene: -4.15E-01 -3.89E-01 -3.42E-01 -2.75E-01 -2.71E-01 -1.19E-01  7.67E-03  2.48E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1454E-01 -3.8874E-01 -3.4186E-01 -2.7451E-01 -2.7068E-01 -1.1882E-01
  7.6727E-03  2.4814E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  2.05E-04  3.89E-04  2.65E-03  1.13E-05  2.68E-02  2.82E-03  2.68E-02  5.92E-03
 ene: -5.57E-01 -3.43E-01 -3.37E-01 -3.37E-01 -3.08E-01 -2.67E-01  5.51E-01  5.99E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.5705E-01 -3.4290E-01 -3.3683E-01 -3.3672E-01 -3.0762E-01 -2.6651E-01
  5.5136E-01  5.9877E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  3.86E-03  2.15E-02  6.40E-03  8.58E-03  2.08E-03  3.91E-03  2.29E-02  1.68E-02
 ene: -4.38E-01 -3.60E-01 -3.47E-01 -2.86E-01 -2.39E-01 -2.35E-01  1.27E-01  4.00E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3804E-01 -3.6012E-01 -3.4673E-01 -2.8560E-01 -2.3924E-01 -2.3527E-01
  1.2734E-01  4.0017E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.72E-02  1.72E-02  1.71E-02  4.73E-03  4.73E-03  1.72E-02  1.75E-02  1.75E-02
 ene: -3.82E-01 -3.82E-01 -3.71E-01 -2.68E-01 -2.68E-01 -7.54E-03 -7.54E-03  5.84E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8180E-01 -3.8180E-01 -3.7085E-01 -2.6791E-01 -2.6791E-01 -7.5434E-03
 -7.5426E-03  5.8400E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.09E-02  1.77E-04  2.52E-02  2.52E-02  1.10E-02  9.07E-05  2.50E-02  2.50E-02
 ene: -4.12E-01 -3.98E-01 -2.62E-01 -2.62E-01 -2.43E-01 -1.05E-01  1.56E-01  1.56E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1152E-01 -3.9791E-01 -2.6176E-01 -2.6176E-01 -2.4307E-01 -1.0550E-01
  1.5554E-01  1.5554E-01
 newocc : new Fermi energy is      -0.313758 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.971 0.971 0.738 0.000 0.000
 1.000 1.000 1.000 0.968 0.954 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.930 0.000 0.000
 1.000 1.000 1.000 0.988 0.378 0.373 0.000 0.000
 1.000 1.000 1.000 0.936 0.936 0.000 0.000 0.000
 1.000 1.000 0.882 0.882 0.566 0.000 0.000 0.000
  (2) spin down values
 1.000 0.996 0.996 0.023 0.022 0.002 0.000 0.000
 1.000 0.999 0.943 0.019 0.013 0.000 0.000 0.000
 1.000 0.949 0.910 0.909 0.351 0.009 0.000 0.000
 1.000 0.990 0.964 0.056 0.001 0.000 0.000 0.000
 0.999 0.999 0.997 0.010 0.010 0.000 0.000 0.000
 1.000 1.000 0.005 0.005 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.4556E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.2758E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.3743E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.8073E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9805E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.4303E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.9503E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0195E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    2.8101E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    8.5704E-05  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    1.9610E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    4.7706E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=    2.4294E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.4556E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.2758E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.3743E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.8073E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9805E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.4303E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.9503E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0195E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    2.8101E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    8.5704E-05  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    1.9610E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    4.7706E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=    2.4294E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT  3  -24.663510171402    -7.10E-01 2.68E-02 1.55E+01 1.961
 scprqt: <Vxc>= -5.1322985E-01 hartree
 findmin : lambda_predict   5.9532E-01 etotal_predict  -2.4666281358E+01
 scfcge: actual     3-0-2   5.7029E-01 -2.466351017140E+01  1.0896E+01
 scfcge: predict            5.9532E-01 suff. close => next line, ilinear= 0
 scfcge:
 scfcge: start      3-1-0   0.0000E+00 -2.466351017140E+01  1.0896E+01

 ITER STEP NUMBER     4
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  4
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  4.98E-05  1.43E-05  6.50E-05  8.75E-06  6.87E-06  4.90E-05  6.48E-05  2.13E-02
 ene: -4.85E-01 -3.68E-01 -3.68E-01 -2.82E-01 -2.82E-01 -2.52E-01  3.40E-01  3.46E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8498E-01 -3.6821E-01 -3.6821E-01 -2.8151E-01 -2.8151E-01 -2.5203E-01
  3.3986E-01  3.4609E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.23E-04  1.55E-05  1.48E-04  1.41E-06  1.70E-05  1.52E-04  1.28E-04  3.56E-04
 ene: -4.18E-01 -3.89E-01 -3.45E-01 -2.80E-01 -2.75E-01 -1.22E-01  5.04E-03  2.43E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1770E-01 -3.8889E-01 -3.4463E-01 -2.8038E-01 -2.7534E-01 -1.2222E-01
  5.0391E-03  2.4317E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.63E-05  6.38E-07  1.69E-07  3.72E-06  3.51E-05  6.67E-06  5.50E-05  2.69E-05
 ene: -5.63E-01 -3.42E-01 -3.36E-01 -3.36E-01 -3.14E-01 -2.73E-01  5.39E-01  5.95E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6271E-01 -3.4193E-01 -3.3618E-01 -3.3618E-01 -3.1375E-01 -2.7260E-01
  5.3946E-01  5.9455E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  7.60E-05  2.84E-05  8.28E-05  3.26E-05  5.53E-05  1.51E-05  8.79E-05  1.31E-03
 ene: -4.43E-01 -3.60E-01 -3.52E-01 -2.89E-01 -2.45E-01 -2.35E-01  1.23E-01  3.86E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4261E-01 -3.5998E-01 -3.5209E-01 -2.8885E-01 -2.4460E-01 -2.3468E-01
  1.2319E-01  3.8641E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  8.13E-05  8.15E-05  3.91E-05  1.92E-05  1.92E-05  9.56E-05  9.56E-05  3.91E-05
 ene: -3.87E-01 -3.87E-01 -3.71E-01 -2.69E-01 -2.69E-01 -1.27E-02 -1.27E-02  5.72E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8740E-01 -3.8740E-01 -3.7107E-01 -2.6887E-01 -2.6887E-01 -1.2738E-02
 -1.2738E-02  5.7173E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  4.33E-05  7.63E-07  3.01E-05  3.01E-05  8.52E-08  4.17E-05  3.10E-05  3.11E-05
 ene: -4.18E-01 -4.04E-01 -2.61E-01 -2.61E-01 -2.42E-01 -1.10E-01  1.52E-01  1.52E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1826E-01 -4.0412E-01 -2.6147E-01 -2.6147E-01 -2.4231E-01 -1.1029E-01
  1.5246E-01  1.5247E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.48E-04  5.84E-05  3.47E-04  5.64E-05  8.51E-06  2.09E-04  4.00E-04  2.45E-02
 ene: -4.60E-01 -3.14E-01 -3.14E-01 -2.09E-01 -2.09E-01 -1.92E-01  3.70E-01  3.79E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6020E-01 -3.1361E-01 -3.1357E-01 -2.0878E-01 -2.0877E-01 -1.9223E-01
  3.7015E-01  3.7929E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  5.96E-04  1.56E-04  6.41E-04  2.74E-06  7.28E-05  6.47E-04  5.33E-04  6.07E-04
 ene: -3.71E-01 -3.36E-01 -3.05E-01 -2.05E-01 -2.04E-01 -7.58E-02  4.84E-02  2.75E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7149E-01 -3.3648E-01 -3.0511E-01 -2.0532E-01 -2.0370E-01 -7.5790E-02
  4.8395E-02  2.7471E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  3.59E-05  7.52E-07  6.94E-06  3.24E-05  3.73E-04  4.43E-05  4.01E-04  7.67E-05
 ene: -5.40E-01 -2.83E-01 -2.79E-01 -2.79E-01 -2.43E-01 -1.98E-01  5.63E-01  6.23E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.3980E-01 -2.8289E-01 -2.7871E-01 -2.7871E-01 -2.4339E-01 -1.9833E-01
  5.6273E-01  6.2274E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  4.67E-04  1.03E-04  6.42E-04  9.98E-05  4.68E-04  4.11E-05  4.98E-04  2.66E-03
 ene: -4.08E-01 -3.05E-01 -3.01E-01 -2.24E-01 -1.80E-01 -1.72E-01  1.62E-01  4.18E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0779E-01 -3.0450E-01 -3.0146E-01 -2.2374E-01 -1.7993E-01 -1.7183E-01
  1.6199E-01  4.1766E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  6.11E-04  6.11E-04  2.45E-04  7.06E-05  7.04E-05  6.27E-04  6.27E-04  2.43E-04
 ene: -3.35E-01 -3.35E-01 -3.19E-01 -2.05E-01 -2.05E-01  2.90E-02  2.90E-02  9.35E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.3531E-01 -3.3531E-01 -3.1909E-01 -2.0527E-01 -2.0527E-01  2.9032E-02
  2.9032E-02  9.3459E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  4.32E-04  1.58E-06  2.07E-04  2.07E-04  7.24E-07  4.26E-04  2.07E-04  2.07E-04
 ene: -3.67E-01 -3.46E-01 -2.03E-01 -2.03E-01 -1.79E-01 -7.14E-02  1.83E-01  1.83E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.6721E-01 -3.4625E-01 -2.0294E-01 -2.0294E-01 -1.7944E-01 -7.1370E-02
  1.8252E-01  1.8252E-01
 newocc : new Fermi energy is      -0.246147 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.972 0.972 0.643 0.000 0.000
 1.000 1.000 1.000 0.968 0.949 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.934 0.000 0.000
 1.000 1.000 1.000 0.986 0.461 0.241 0.000 0.000
 1.000 1.000 1.000 0.907 0.907 0.000 0.000 0.000
 1.000 1.000 0.822 0.822 0.405 0.000 0.000 0.000
  (2) spin down values
 1.000 0.999 0.999 0.023 0.023 0.005 0.000 0.000
 1.000 1.000 0.997 0.017 0.014 0.000 0.000 0.000
 1.000 0.975 0.963 0.963 0.431 0.008 0.000 0.000
 1.000 0.997 0.996 0.096 0.001 0.001 0.000 0.000
 1.000 1.000 0.999 0.017 0.016 0.000 0.000 0.000
 1.000 1.000 0.013 0.013 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.1573E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.2285E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.3771E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.4806E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9159E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3558E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8040E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0841E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.0241E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -8.1593E-04  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.8319E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.3292E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -2.0853E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.1573E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.2285E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.3771E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.4806E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9159E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3558E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8040E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0841E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.0241E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -8.1593E-04  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.8319E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.3292E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -2.0853E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT  4  -24.667652341450    -4.14E-03 2.45E-02 4.53E+00 1.832
 scprqt: <Vxc>= -5.1944015E-01 hartree
 nlinear, ilinear  0  0
  compute new search direction
 scfcge: actual     4-1-off 1.0000E+00 -2.466765234145E+01  2.7604E+00, end=2

 ITER STEP NUMBER     5
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  5
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  3.90E-04  1.55E-03  1.29E-03  2.31E-04  2.27E-04  5.58E-04  1.73E-03  6.61E-03
 ene: -4.37E-01 -3.82E-01 -3.82E-01 -3.34E-01 -3.34E-01 -2.75E-01  3.63E-01  3.64E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3683E-01 -3.8204E-01 -3.8178E-01 -3.3414E-01 -3.3412E-01 -2.7539E-01
  3.6346E-01  3.6445E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  2.54E-03  3.15E-04  1.92E-03  4.06E-05  2.91E-04  1.92E-03  2.91E-03  1.30E-02
 ene: -4.20E-01 -3.98E-01 -3.40E-01 -3.38E-01 -3.23E-01 -1.14E-01  2.84E-02  2.89E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.2000E-01 -3.9794E-01 -3.4035E-01 -3.3839E-01 -3.2280E-01 -1.1361E-01
  2.8425E-02  2.8853E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.17E-04  1.81E-05  8.21E-05  2.27E-04  1.90E-03  1.92E-04  1.87E-03  3.76E-04
 ene: -5.08E-01 -3.64E-01 -3.64E-01 -3.54E-01 -3.54E-01 -3.29E-01  5.54E-01  6.47E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.0813E-01 -3.6444E-01 -3.6419E-01 -3.5400E-01 -3.5400E-01 -3.2853E-01
  5.5413E-01  6.4662E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  2.25E-03  8.59E-04  2.47E-03  5.64E-04  2.08E-03  3.56E-04  2.27E-03  1.19E-03
 ene: -4.29E-01 -3.74E-01 -3.73E-01 -3.25E-01 -2.66E-01 -2.55E-01  1.50E-01  4.42E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.2859E-01 -3.7398E-01 -3.7279E-01 -3.2505E-01 -2.6609E-01 -2.5544E-01
  1.4995E-01  4.4164E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  2.51E-03  2.51E-03  1.51E-03  5.51E-04  5.51E-04  2.40E-03  2.40E-03  1.50E-03
 ene: -4.09E-01 -4.09E-01 -3.79E-01 -3.00E-01 -3.00E-01  4.00E-03  4.00E-03  1.06E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0878E-01 -4.0878E-01 -3.7937E-01 -3.0020E-01 -3.0020E-01  4.0024E-03
  4.0024E-03  1.0575E-01
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  2.02E-03  6.74E-05  1.22E-03  1.22E-03  3.36E-06  2.01E-03  1.23E-03  1.23E-03
 ene: -4.37E-01 -4.31E-01 -2.85E-01 -2.85E-01 -2.74E-01 -7.77E-02  2.07E-01  2.07E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3661E-01 -4.3076E-01 -2.8473E-01 -2.8473E-01 -2.7371E-01 -7.7750E-02
  2.0724E-01  2.0724E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  4.94E-05  2.98E-05  2.38E-05  7.68E-05  6.64E-05  1.52E-05  5.68E-05  1.47E-04
 ene: -5.28E-01 -3.75E-01 -3.75E-01 -2.58E-01 -2.51E-01 -2.51E-01  2.89E-01  2.90E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.2819E-01 -3.7536E-01 -3.7536E-01 -2.5753E-01 -2.5114E-01 -2.5114E-01
  2.8942E-01  2.8952E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  9.84E-05  7.55E-06  2.61E-05  8.26E-06  9.30E-05  3.25E-05  4.20E-04  6.75E-03
 ene: -4.33E-01 -4.00E-01 -3.74E-01 -2.48E-01 -2.46E-01 -1.48E-01 -1.12E-02  2.06E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3324E-01 -3.9960E-01 -3.7393E-01 -2.4825E-01 -2.4593E-01 -1.4777E-01
 -1.1172E-02  2.0589E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.29E-04  1.32E-05  4.98E-06  7.50E-06  6.36E-05  9.98E-06  8.23E-05  2.72E-04
 ene: -6.08E-01 -3.46E-01 -3.40E-01 -3.40E-01 -2.87E-01 -2.39E-01  4.64E-01  5.62E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -6.0779E-01 -3.4618E-01 -3.4050E-01 -3.4050E-01 -2.8664E-01 -2.3884E-01
  4.6444E-01  5.6250E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  9.76E-05  1.83E-05  1.84E-04  1.73E-04  1.23E-04  2.43E-05  1.92E-04  1.35E-04
 ene: -4.72E-01 -3.67E-01 -3.61E-01 -2.75E-01 -2.36E-01 -2.24E-01  9.87E-02  3.60E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.7241E-01 -3.6659E-01 -3.6059E-01 -2.7474E-01 -2.3587E-01 -2.2384E-01
  9.8739E-02  3.6048E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  2.04E-04  2.04E-04  3.24E-05  1.27E-04  1.27E-04  2.08E-04  2.08E-04  3.34E-05
 ene: -3.92E-01 -3.92E-01 -3.81E-01 -2.63E-01 -2.63E-01 -3.66E-02 -3.66E-02  4.17E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.9238E-01 -3.9238E-01 -3.8093E-01 -2.6307E-01 -2.6307E-01 -3.6629E-02
 -3.6629E-02  4.1689E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.54E-04  9.37E-07  1.45E-05  1.46E-05  1.47E-06  1.83E-04  3.22E-05  3.22E-05
 ene: -4.23E-01 -3.96E-01 -2.66E-01 -2.66E-01 -2.44E-01 -1.26E-01  1.22E-01  1.22E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.2279E-01 -3.9621E-01 -2.6605E-01 -2.6605E-01 -2.4359E-01 -1.2565E-01
  1.2229E-01  1.2229E-01
 newocc : new Fermi energy is      -0.280560 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.995 0.995 0.374 0.000 0.000
 1.000 1.000 0.997 0.997 0.986 0.000 0.000 0.000
 1.000 1.000 1.000 0.999 0.999 0.992 0.000 0.000
 1.000 1.000 1.000 0.988 0.190 0.075 0.000 0.000
 1.000 1.000 1.000 0.877 0.877 0.000 0.000 0.000
 1.000 1.000 0.603 0.603 0.335 0.000 0.000 0.000
  (2) spin down values
 1.000 1.000 1.000 0.091 0.050 0.050 0.000 0.000
 1.000 1.000 1.000 0.038 0.030 0.000 0.000 0.000
 1.000 0.999 0.998 0.998 0.647 0.015 0.000 0.000
 1.000 1.000 1.000 0.358 0.011 0.003 0.000 0.000
 1.000 1.000 1.000 0.148 0.148 0.000 0.000 0.000
 1.000 1.000 0.190 0.190 0.024 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.7446E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1393E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.9389E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    5.5072E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.6871E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.7014E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8853E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.3129E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.5062E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -7.9763E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.3743E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.5593E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -2.2006E-01  at reduced coord.    0.6667    0.3889    0.1111
 Total charge density [el/Bohr^3]
,     Maximum=    6.7446E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.1393E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.9389E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    5.5072E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.6871E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.7014E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8853E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.3129E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.5062E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -7.9763E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.3743E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.5593E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -2.2006E-01  at reduced coord.    0.6667    0.3889    0.1111
 ETOT  5  -24.631967498809     3.57E-02 1.30E-02 1.03E+02 1.374
 scprqt: <Vxc>= -5.1050217E-01 hartree
 findmin : lambda_predict   6.6503E-01 etotal_predict  -2.4664738501E+01
 scfcge: actual     5-1-1   5.0242E+00 -2.463196749881E+01  8.6308E+01
 scfcge: predict            6.6503E-01 not close enough => continue minim.

 ITER STEP NUMBER     6
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  6
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  3.17E-04  8.48E-04  8.86E-04  1.60E-04  1.56E-04  3.21E-04  7.93E-04  8.08E-04
 ene: -4.87E-01 -3.92E-01 -3.92E-01 -3.09E-01 -3.09E-01 -2.79E-01  3.36E-01  3.36E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8682E-01 -3.9244E-01 -3.9244E-01 -3.0858E-01 -3.0858E-01 -2.7943E-01
  3.3630E-01  3.3632E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.23E-03  6.26E-04  7.53E-04  3.08E-05  3.72E-04  7.94E-04  9.51E-04  8.93E-04
 ene: -4.35E-01 -4.12E-01 -3.60E-01 -3.08E-01 -3.03E-01 -1.37E-01 -8.60E-03  2.45E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3516E-01 -4.1219E-01 -3.5981E-01 -3.0809E-01 -3.0299E-01 -1.3675E-01
 -8.5978E-03  2.4512E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.88E-04  2.24E-05  9.62E-04  2.99E-05  1.16E-04  1.56E-04  9.95E-04  2.47E-04
 ene: -5.63E-01 -3.70E-01 -3.63E-01 -3.63E-01 -3.39E-01 -3.00E-01  5.42E-01  5.92E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6260E-01 -3.6991E-01 -3.6286E-01 -3.6285E-01 -3.3909E-01 -2.9972E-01
  5.4203E-01  5.9170E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.57E-03  4.53E-04  1.03E-03  4.56E-04  1.58E-04  1.38E-03  1.05E-03  6.25E-04
 ene: -4.52E-01 -3.85E-01 -3.69E-01 -3.15E-01 -2.65E-01 -2.65E-01  1.13E-01  3.79E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.5237E-01 -3.8529E-01 -3.6892E-01 -3.1529E-01 -2.6491E-01 -2.6471E-01
  1.1333E-01  3.7875E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.08E-03  1.08E-03  6.48E-04  3.64E-04  3.64E-04  1.03E-03  1.03E-03  6.37E-04
 ene: -4.05E-01 -4.05E-01 -3.94E-01 -2.97E-01 -2.97E-01 -2.29E-02 -2.29E-02  4.74E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0493E-01 -4.0493E-01 -3.9414E-01 -2.9701E-01 -2.9701E-01 -2.2929E-02
 -2.2929E-02  4.7440E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  8.68E-04  1.53E-06  4.77E-04  4.77E-04  2.96E-06  8.55E-04  4.73E-04  4.73E-04
 ene: -4.34E-01 -4.23E-01 -2.89E-01 -2.89E-01 -2.72E-01 -1.18E-01  1.47E-01  1.47E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3415E-01 -4.2293E-01 -2.8882E-01 -2.8882E-01 -2.7236E-01 -1.1840E-01
  1.4703E-01  1.4703E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.77E-04  3.32E-04  3.35E-04  1.10E-04  2.21E-04  2.26E-04  5.42E-04  5.42E-04
 ene: -4.48E-01 -3.31E-01 -3.31E-01 -2.35E-01 -2.35E-01 -2.15E-01  3.78E-01  3.78E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4768E-01 -3.3074E-01 -3.3074E-01 -2.3461E-01 -2.3461E-01 -2.1491E-01
  3.7792E-01  3.7795E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  4.26E-04  3.48E-04  6.42E-04  9.07E-05  2.80E-06  6.42E-04  4.46E-04  3.90E-04
 ene: -3.79E-01 -3.52E-01 -3.07E-01 -2.33E-01 -2.30E-01 -8.48E-02  4.29E-02  2.87E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7911E-01 -3.5198E-01 -3.0743E-01 -2.3262E-01 -2.2981E-01 -8.4830E-02
  4.2943E-02  2.8652E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.28E-04  3.69E-06  2.43E-06  2.82E-05  6.54E-04  7.20E-05  6.59E-04  2.94E-04
 ene: -5.25E-01 -3.05E-01 -2.99E-01 -2.99E-01 -2.67E-01 -2.25E-01  5.78E-01  6.33E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.2534E-01 -3.0520E-01 -2.9917E-01 -2.9917E-01 -2.6675E-01 -2.2481E-01
  5.7776E-01  6.3305E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  4.80E-04  8.93E-05  9.83E-04  1.61E-04  8.38E-06  4.57E-04  6.99E-04  1.56E-04
 ene: -4.04E-01 -3.23E-01 -3.10E-01 -2.46E-01 -2.00E-01 -1.97E-01  1.61E-01  4.22E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0383E-01 -3.2300E-01 -3.0987E-01 -2.4636E-01 -1.9976E-01 -1.9735E-01
  1.6145E-01  4.2229E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.16E-03  1.16E-03  1.18E-04  1.33E-04  1.33E-04  1.10E-03  1.10E-03  1.27E-04
 ene: -3.44E-01 -3.44E-01 -3.34E-01 -2.29E-01 -2.29E-01  2.65E-02  2.65E-02  9.46E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4445E-01 -3.4445E-01 -3.3406E-01 -2.2930E-01 -2.2930E-01  2.6457E-02
  2.6457E-02  9.4626E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  8.79E-04  9.55E-07  1.22E-04  1.22E-04  3.95E-06  8.77E-04  1.37E-04  1.37E-04
 ene: -3.75E-01 -3.59E-01 -2.24E-01 -2.24E-01 -2.05E-01 -7.04E-02  1.90E-01  1.90E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7458E-01 -3.5915E-01 -2.2416E-01 -2.2416E-01 -2.0502E-01 -7.0420E-02
  1.8953E-01  1.8953E-01
 newocc : new Fermi energy is      -0.271310 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.976 0.976 0.693 0.000 0.000
 1.000 1.000 1.000 0.975 0.960 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.945 0.000 0.000
 1.000 1.000 1.000 0.988 0.345 0.341 0.000 0.000
 1.000 1.000 1.000 0.929 0.929 0.000 0.000 0.000
 1.000 1.000 0.852 0.852 0.526 0.000 0.000 0.000
  (2) spin down values
 1.000 0.997 0.997 0.025 0.025 0.004 0.000 0.000
 1.000 1.000 0.974 0.020 0.016 0.000 0.000 0.000
 1.000 0.967 0.942 0.942 0.388 0.009 0.000 0.000
 1.000 0.994 0.979 0.076 0.001 0.001 0.000 0.000
 0.999 0.999 0.998 0.015 0.015 0.000 0.000 0.000
 1.000 1.000 0.009 0.009 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.4651E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.2305E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.4439E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5056E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9446E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.4524E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.7996E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0554E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    2.9333E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -3.8396E-04  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.8893E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    4.9699E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -1.0878E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.4651E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.2305E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.4439E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5056E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9446E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.4524E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.7996E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0554E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    2.9333E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -3.8396E-04  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.8893E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    4.9699E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -1.0878E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT  6  -24.666744500613    -3.48E-02 1.57E-03 7.97E+00 1.889
 scprqt: <Vxc>= -5.1361887E-01 hartree
 findmin : lambda_predict   1.4072E+00 etotal_predict  -2.4667621960E+01
 scfcge: actual     6-1-2   6.6503E-01 -2.466674450061E+01  4.9831E+00
 scfcge: predict            1.4072E+00 not close enough => continue minim.

 ITER STEP NUMBER     7
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  7
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  5.77E-06  2.20E-05  2.19E-05  4.83E-06  4.95E-06  5.51E-06  2.35E-05  2.53E-05
 ene: -4.79E-01 -3.92E-01 -3.92E-01 -3.14E-01 -3.14E-01 -2.80E-01  3.40E-01  3.40E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.7950E-01 -3.9170E-01 -3.9170E-01 -3.1416E-01 -3.1416E-01 -2.8014E-01
  3.3955E-01  3.3957E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  3.54E-05  1.77E-05  2.26E-05  8.57E-07  6.72E-06  2.22E-05  4.34E-05  1.75E-05
 ene: -4.33E-01 -4.11E-01 -3.57E-01 -3.14E-01 -3.08E-01 -1.35E-01 -3.96E-03  2.49E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3336E-01 -4.1092E-01 -3.5734E-01 -3.1440E-01 -3.0780E-01 -1.3462E-01
 -3.9605E-03  2.4858E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  4.07E-06  6.59E-07  2.04E-06  4.40E-06  3.00E-05  2.90E-06  2.99E-05  6.75E-06
 ene: -5.55E-01 -3.70E-01 -3.63E-01 -3.63E-01 -3.44E-01 -3.06E-01  5.43E-01  6.00E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.5466E-01 -3.7015E-01 -3.6251E-01 -3.6251E-01 -3.4445E-01 -3.0581E-01
  5.4250E-01  5.9994E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  3.90E-05  1.22E-05  3.60E-05  1.10E-05  3.83E-05  6.06E-06  3.16E-05  3.54E-05
 ene: -4.49E-01 -3.85E-01 -3.70E-01 -3.18E-01 -2.66E-01 -2.66E-01  1.18E-01  3.88E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4870E-01 -3.8452E-01 -3.6983E-01 -3.1816E-01 -2.6619E-01 -2.6609E-01
  1.1823E-01  3.8805E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  3.56E-05  3.56E-05  2.08E-05  9.86E-06  9.86E-06  3.22E-05  3.22E-05  2.08E-05
 ene: -4.06E-01 -4.06E-01 -3.93E-01 -2.99E-01 -2.99E-01 -1.99E-02 -1.99E-02  5.60E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0623E-01 -4.0623E-01 -3.9268E-01 -2.9897E-01 -2.9897E-01 -1.9891E-02
 -1.9891E-02  5.5969E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  2.83E-05  6.43E-08  1.77E-05  1.77E-05  8.52E-08  2.84E-05  1.69E-05  1.69E-05
 ene: -4.35E-01 -4.25E-01 -2.89E-01 -2.89E-01 -2.74E-01 -1.13E-01  1.56E-01  1.56E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3537E-01 -4.2528E-01 -2.8927E-01 -2.8927E-01 -2.7385E-01 -1.1289E-01
  1.5578E-01  1.5578E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  5.51E-06  8.19E-06  8.23E-06  4.56E-06  4.75E-06  3.77E-06  1.21E-05  1.38E-05
 ene: -4.63E-01 -3.40E-01 -3.40E-01 -2.39E-01 -2.39E-01 -2.24E-01  3.62E-01  3.62E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6257E-01 -3.3975E-01 -3.3975E-01 -2.3889E-01 -2.3889E-01 -2.2372E-01
  3.6164E-01  3.6166E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.22E-05  7.97E-06  1.80E-05  7.20E-08  2.97E-06  1.84E-05  1.88E-05  7.99E-06
 ene: -3.90E-01 -3.61E-01 -3.20E-01 -2.36E-01 -2.34E-01 -9.73E-02  3.23E-02  2.70E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8952E-01 -3.6150E-01 -3.1973E-01 -2.3639E-01 -2.3447E-01 -9.7316E-02
  3.2258E-02  2.7029E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  6.05E-06  1.25E-07  5.38E-07  2.81E-07  1.46E-05  1.92E-06  2.47E-05  6.78E-06
 ene: -5.41E-01 -3.14E-01 -3.08E-01 -3.08E-01 -2.72E-01 -2.29E-01  5.57E-01  6.20E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4061E-01 -3.1368E-01 -3.0770E-01 -3.0770E-01 -2.7153E-01 -2.2870E-01
  5.5691E-01  6.2032E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.59E-05  2.11E-06  3.07E-05  5.80E-06  2.28E-05  3.99E-07  1.66E-05  1.60E-05
 ene: -4.16E-01 -3.32E-01 -3.19E-01 -2.53E-01 -2.06E-01 -2.05E-01  1.49E-01  4.11E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1636E-01 -3.3188E-01 -3.1942E-01 -2.5270E-01 -2.0594E-01 -2.0542E-01
  1.4943E-01  4.1061E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  3.06E-05  3.06E-05  2.64E-06  4.02E-06  4.02E-06  2.70E-05  2.70E-05  2.89E-06
 ene: -3.53E-01 -3.53E-01 -3.43E-01 -2.37E-01 -2.37E-01  1.40E-02  1.40E-02  8.44E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.5345E-01 -3.5345E-01 -3.4345E-01 -2.3667E-01 -2.3667E-01  1.3999E-02
  1.3999E-02  8.4432E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  2.31E-05  5.56E-08  2.94E-06  2.94E-06  1.04E-07  2.32E-05  3.20E-06  3.20E-06
 ene: -3.84E-01 -3.67E-01 -2.33E-01 -2.33E-01 -2.13E-01 -8.15E-02  1.77E-01  1.77E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8363E-01 -3.6658E-01 -2.3274E-01 -2.3274E-01 -2.1309E-01 -8.1527E-02
  1.7682E-01  1.7682E-01
 newocc : new Fermi energy is      -0.274123 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.982 0.982 0.646 0.000 0.000
 1.000 1.000 1.000 0.982 0.967 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.960 0.000 0.000
 1.000 1.000 1.000 0.988 0.311 0.309 0.000 0.000
 1.000 1.000 1.000 0.923 0.923 0.000 0.000 0.000
 1.000 1.000 0.820 0.820 0.493 0.000 0.000 0.000
  (2) spin down values
 1.000 0.999 0.999 0.029 0.029 0.006 0.000 0.000
 1.000 1.000 0.990 0.022 0.019 0.000 0.000 0.000
 1.000 0.981 0.966 0.966 0.436 0.011 0.000 0.000
 1.000 0.997 0.989 0.105 0.001 0.001 0.000 0.000
 1.000 1.000 0.999 0.023 0.023 0.000 0.000 0.000
 1.000 1.000 0.016 0.016 0.002 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.5077E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.2316E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5254E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.4458E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9092E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.4891E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8703E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0908E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.0478E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.4881E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.8183E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.1232E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.1616E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.5077E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.2316E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5254E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.4458E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9092E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.4891E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8703E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0908E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.0478E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.4881E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.8183E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.1232E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.1616E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT  7  -24.666128377009     6.16E-04 4.34E-05 7.26E+00 1.818
 scprqt: <Vxc>= -5.1336782E-01 hartree
 findmin : lambda_predict   7.8525E-01 etotal_predict  -2.4666770957E+01
 scfcge: actual     7-1-3   1.4072E+00 -2.466612837701E+01  4.5111E+00
 scfcge: predict            7.8525E-01 not close enough => continue minim.

 ITER STEP NUMBER     8
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  8
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  4.36E-06  1.51E-05  1.55E-05  2.97E-06  2.99E-06  5.24E-06  1.64E-05  1.66E-05
 ene: -4.88E-01 -3.95E-01 -3.95E-01 -3.12E-01 -3.12E-01 -2.82E-01  3.34E-01  3.34E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8798E-01 -3.9467E-01 -3.9467E-01 -3.1183E-01 -3.1183E-01 -2.8190E-01
  3.3447E-01  3.3448E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  2.50E-05  1.23E-05  1.60E-05  6.90E-07  4.85E-06  1.59E-05  3.16E-05  1.22E-05
 ene: -4.37E-01 -4.14E-01 -3.62E-01 -3.11E-01 -3.06E-01 -1.39E-01 -1.02E-02  2.43E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3721E-01 -4.1434E-01 -3.6175E-01 -3.1146E-01 -3.0612E-01 -1.3877E-01
 -1.0198E-02  2.4332E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  2.97E-06  4.39E-07  1.21E-06  2.91E-06  2.11E-05  2.26E-06  2.06E-05  6.22E-06
 ene: -5.64E-01 -3.72E-01 -3.65E-01 -3.65E-01 -3.42E-01 -3.03E-01  5.40E-01  5.91E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6366E-01 -3.7230E-01 -3.6515E-01 -3.6515E-01 -3.4231E-01 -3.0306E-01
  5.3974E-01  5.9067E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  2.84E-05  9.00E-06  2.50E-05  8.25E-06  4.05E-06  2.83E-05  2.21E-05  2.02E-05
 ene: -4.54E-01 -3.88E-01 -3.71E-01 -3.18E-01 -2.67E-01 -2.67E-01  1.12E-01  3.78E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.5411E-01 -3.8751E-01 -3.7139E-01 -3.1811E-01 -2.6749E-01 -2.6730E-01
  1.1176E-01  3.7768E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  2.45E-05  2.45E-05  1.43E-05  7.15E-06  7.15E-06  2.23E-05  2.23E-05  1.42E-05
 ene: -4.07E-01 -4.07E-01 -3.96E-01 -3.00E-01 -3.00E-01 -2.48E-02 -2.48E-02  4.65E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0748E-01 -4.0748E-01 -3.9625E-01 -2.9968E-01 -2.9968E-01 -2.4796E-02
 -2.4796E-02  4.6466E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.94E-05  4.08E-08  1.14E-05  1.14E-05  7.02E-08  1.93E-05  1.14E-05  1.14E-05
 ene: -4.37E-01 -4.26E-01 -2.91E-01 -2.91E-01 -2.75E-01 -1.20E-01  1.46E-01  1.46E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3669E-01 -4.2565E-01 -2.9124E-01 -2.9124E-01 -2.7496E-01 -1.1987E-01
  1.4609E-01  1.4609E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  3.92E-06  5.89E-06  5.90E-06  3.38E-06  3.39E-06  2.69E-06  8.80E-06  9.27E-06
 ene: -4.52E-01 -3.35E-01 -3.35E-01 -2.38E-01 -2.38E-01 -2.19E-01  3.73E-01  3.73E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.5244E-01 -3.3455E-01 -3.3455E-01 -2.3766E-01 -2.3766E-01 -2.1870E-01
  3.7294E-01  3.7295E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  8.64E-06  5.78E-06  1.27E-05  5.35E-08  1.98E-06  1.33E-05  1.22E-05  6.03E-06
 ene: -3.83E-01 -3.56E-01 -3.12E-01 -2.36E-01 -2.33E-01 -8.92E-02  3.89E-02  2.82E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8315E-01 -3.5588E-01 -3.1177E-01 -2.3559E-01 -2.3293E-01 -8.9218E-02
  3.8861E-02  2.8154E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  4.28E-06  8.72E-08  4.03E-07  2.22E-07  1.07E-05  1.31E-06  1.08E-05  6.64E-06
 ene: -5.30E-01 -3.09E-01 -3.03E-01 -3.03E-01 -2.70E-01 -2.28E-01  5.72E-01  6.29E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.3017E-01 -3.0894E-01 -3.0291E-01 -3.0291E-01 -2.6988E-01 -2.2780E-01
  5.7201E-01  6.2863E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.10E-05  1.46E-06  2.13E-05  3.69E-06  1.46E-05  1.93E-07  1.25E-05  6.54E-06
 ene: -4.08E-01 -3.27E-01 -3.14E-01 -2.50E-01 -2.03E-01 -2.01E-01  1.57E-01  4.18E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0820E-01 -3.2680E-01 -3.1376E-01 -2.4975E-01 -2.0314E-01 -2.0101E-01
  1.5714E-01  4.1790E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  2.18E-05  2.18E-05  1.93E-06  2.84E-06  2.84E-06  1.95E-05  1.95E-05  2.08E-06
 ene: -3.48E-01 -3.48E-01 -3.38E-01 -2.33E-01 -2.33E-01  2.21E-02  2.21E-02  9.06E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4825E-01 -3.4825E-01 -3.3794E-01 -2.3286E-01 -2.3286E-01  2.2076E-02
  2.2076E-02  9.0625E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.65E-05  2.77E-08  2.00E-06  2.00E-06  8.19E-08  1.66E-05  2.32E-06  2.32E-06
 ene: -3.78E-01 -3.63E-01 -2.28E-01 -2.28E-01 -2.09E-01 -7.46E-02  1.85E-01  1.85E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7838E-01 -3.6270E-01 -2.2791E-01 -2.2791E-01 -2.0868E-01 -7.4582E-02
  1.8512E-01  1.8512E-01
 newocc : new Fermi energy is      -0.274138 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.977 0.977 0.685 0.000 0.000
 1.000 1.000 1.000 0.977 0.961 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.947 0.000 0.000
 1.000 1.000 1.000 0.988 0.340 0.335 0.000 0.000
 1.000 1.000 1.000 0.928 0.928 0.000 0.000 0.000
 1.000 1.000 0.847 0.847 0.520 0.000 0.000 0.000
  (2) spin down values
 1.000 0.998 0.998 0.025 0.025 0.004 0.000 0.000
 1.000 1.000 0.977 0.021 0.016 0.000 0.000 0.000
 1.000 0.970 0.947 0.947 0.395 0.010 0.000 0.000
 1.000 0.995 0.981 0.080 0.001 0.001 0.000 0.000
 0.999 0.999 0.998 0.016 0.016 0.000 0.000 0.000
 1.000 1.000 0.010 0.010 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.4712E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.2375E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.4540E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5263E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9388E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.4599E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8492E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0612E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    2.9489E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -5.0459E-04  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.8775E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    4.9925E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -1.4253E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.4712E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.2375E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.4540E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5263E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9388E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.4599E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8492E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0612E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    2.9489E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -5.0459E-04  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.8775E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    4.9925E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -1.4253E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT  8  -24.666815935825    -6.88E-04 3.16E-05 7.32E+00 1.878
 scprqt: <Vxc>= -5.1361083E-01 hartree
 findmin : lambda_predict   8.8453E-01 etotal_predict  -2.4666830906E+01
 scfcge: actual     8-1-4   7.8525E-01 -2.466681593583E+01  4.4669E+00
 scfcge: predict            8.8453E-01 not close enough => continue minim.

 ITER STEP NUMBER     9
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  9
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.03E-07  3.99E-07  3.79E-07  8.48E-08  8.55E-08  9.83E-08  4.18E-07  1.63E-06
 ene: -4.87E-01 -3.94E-01 -3.94E-01 -3.12E-01 -3.12E-01 -2.82E-01  3.35E-01  3.35E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8682E-01 -3.9439E-01 -3.9439E-01 -3.1240E-01 -3.1240E-01 -2.8182E-01
  3.3508E-01  3.3509E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  6.26E-07  3.13E-07  4.05E-07  5.90E-09  1.17E-07  4.03E-07  9.03E-07  3.18E-07
 ene: -4.37E-01 -4.14E-01 -3.61E-01 -3.12E-01 -3.07E-01 -1.38E-01 -9.40E-03  2.44E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3678E-01 -4.1398E-01 -3.6124E-01 -3.1213E-01 -3.0659E-01 -1.3831E-01
 -9.3980E-03  2.4396E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  7.35E-08  1.64E-09  4.21E-08  8.17E-08  5.27E-07  5.19E-08  6.58E-07  3.12E-06
 ene: -5.62E-01 -3.72E-01 -3.65E-01 -3.65E-01 -3.43E-01 -3.04E-01  5.40E-01  5.92E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6242E-01 -3.7215E-01 -3.6492E-01 -3.6492E-01 -3.4284E-01 -3.0369E-01
  5.3998E-01  5.9195E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  6.98E-07  2.19E-07  6.41E-07  1.93E-07  6.88E-07  9.99E-08  5.56E-07  5.66E-06
 ene: -4.53E-01 -3.87E-01 -3.71E-01 -3.18E-01 -2.67E-01 -2.67E-01  1.13E-01  3.79E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.5343E-01 -3.8723E-01 -3.7132E-01 -3.1831E-01 -2.6749E-01 -2.6732E-01
  1.1260E-01  3.7911E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  6.33E-07  6.33E-07  3.70E-07  1.76E-07  1.76E-07  5.72E-07  5.72E-07  3.68E-07
 ene: -4.07E-01 -4.07E-01 -3.96E-01 -3.00E-01 -3.00E-01 -2.42E-02 -2.42E-02  4.78E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0746E-01 -4.0746E-01 -3.9587E-01 -2.9977E-01 -2.9977E-01 -2.4215E-02
 -2.4215E-02  4.7784E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  5.01E-07  5.14E-09  3.17E-07  3.17E-07  5.70E-09  5.02E-07  2.99E-07  2.99E-07
 ene: -4.37E-01 -4.26E-01 -2.91E-01 -2.91E-01 -2.75E-01 -1.19E-01  1.47E-01  1.47E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3667E-01 -4.2578E-01 -2.9112E-01 -2.9112E-01 -2.7498E-01 -1.1895E-01
  1.4743E-01  1.4743E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  9.75E-08  1.50E-07  1.50E-07  8.51E-08  8.50E-08  6.69E-08  2.16E-07  2.26E-06
 ene: -4.54E-01 -3.36E-01 -3.36E-01 -2.38E-01 -2.38E-01 -2.20E-01  3.71E-01  3.71E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.5425E-01 -3.3558E-01 -3.3558E-01 -2.3806E-01 -2.3806E-01 -2.1970E-01
  3.7094E-01  3.7094E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  2.17E-07  1.42E-07  3.21E-07  2.23E-09  4.82E-08  3.31E-07  2.47E-07  1.35E-06
 ene: -3.84E-01 -3.57E-01 -3.13E-01 -2.36E-01 -2.33E-01 -9.07E-02  3.76E-02  2.79E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8436E-01 -3.5698E-01 -3.1323E-01 -2.3592E-01 -2.3338E-01 -9.0716E-02
  3.7610E-02  2.7947E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.09E-07  3.07E-09  5.02E-09  9.63E-10  2.62E-07  3.02E-08  3.22E-07  1.61E-06
 ene: -5.32E-01 -3.10E-01 -3.04E-01 -3.04E-01 -2.70E-01 -2.28E-01  5.69E-01  6.27E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.3203E-01 -3.0989E-01 -3.0388E-01 -3.0388E-01 -2.7034E-01 -2.2815E-01
  5.6940E-01  6.2711E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  2.82E-07  3.07E-08  5.46E-07  1.02E-07  4.00E-07  5.04E-09  2.99E-07  2.57E-06
 ene: -4.10E-01 -3.28E-01 -3.15E-01 -2.50E-01 -2.04E-01 -2.02E-01  1.56E-01  4.17E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0969E-01 -3.2781E-01 -3.1485E-01 -2.5042E-01 -2.0381E-01 -2.0192E-01
  1.5571E-01  4.1651E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  5.47E-07  5.47E-07  4.71E-08  7.23E-08  7.23E-08  4.84E-07  4.84E-07  5.10E-08
 ene: -3.49E-01 -3.49E-01 -3.39E-01 -2.34E-01 -2.34E-01  2.06E-02  2.06E-02  8.94E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4927E-01 -3.4927E-01 -3.3902E-01 -2.3367E-01 -2.3367E-01  2.0582E-02
  2.0582E-02  8.9442E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  4.14E-07  4.05E-09  5.23E-08  5.23E-08  2.28E-09  4.15E-07  5.70E-08  5.71E-08
 ene: -3.79E-01 -3.64E-01 -2.29E-01 -2.29E-01 -2.10E-01 -7.59E-02  1.84E-01  1.84E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7941E-01 -3.6351E-01 -2.2888E-01 -2.2888E-01 -2.0959E-01 -7.5895E-02
  1.8359E-01  1.8359E-01
 newocc : new Fermi energy is      -0.274346 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.978 0.978 0.679 0.000 0.000
 1.000 1.000 1.000 0.978 0.962 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.950 0.000 0.000
 1.000 1.000 1.000 0.988 0.335 0.331 0.000 0.000
 1.000 1.000 1.000 0.927 0.927 0.000 0.000 0.000
 1.000 1.000 0.843 0.843 0.516 0.000 0.000 0.000
  (2) spin down values
 1.000 0.998 0.998 0.026 0.026 0.004 0.000 0.000
 1.000 1.000 0.980 0.021 0.016 0.000 0.000 0.000
 1.000 0.972 0.950 0.950 0.401 0.010 0.000 0.000
 1.000 0.995 0.983 0.084 0.001 0.001 0.000 0.000
 0.999 0.999 0.998 0.017 0.017 0.000 0.000 0.000
 1.000 1.000 0.010 0.010 0.002 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.4769E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.2372E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.4651E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5166E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9340E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.4649E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8555E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0660E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    2.9648E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -6.5806E-04  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.8679E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.0144E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -1.8556E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.4769E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.2372E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.4651E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5166E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9340E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.4649E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8555E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0660E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    2.9648E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -6.5806E-04  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.8679E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.0144E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -1.8556E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT  9  -24.666803908997     1.20E-05 5.66E-06 6.98E+00 1.868
 scprqt: <Vxc>= -5.1357918E-01 hartree
 findmin : lambda_predict   7.9842E-01 etotal_predict  -2.4666816323E+01
 scfcge: actual     9-1-5   8.8453E-01 -2.466680390900E+01  4.1950E+00
 scfcge: predict            7.9842E-01 suff. close => next line, ilinear= 0
 scfcge:
 scfcge: start      9-2-0   0.0000E+00 -2.466681593583E+01  4.4669E+00

 ITER STEP NUMBER    10
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 10
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  6.02E-05  1.26E-04  1.26E-04  1.18E-05  1.18E-05  6.53E-05  1.36E-04  1.36E-04
 ene: -4.83E-01 -3.70E-01 -3.70E-01 -2.85E-01 -2.85E-01 -2.54E-01  3.41E-01  3.41E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8332E-01 -3.6976E-01 -3.6976E-01 -2.8461E-01 -2.8461E-01 -2.5417E-01
  3.4068E-01  3.4068E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.72E-04  1.34E-04  2.35E-04  6.69E-07  4.97E-06  2.35E-04  1.76E-04  1.34E-04
 ene: -4.18E-01 -3.90E-01 -3.45E-01 -2.84E-01 -2.78E-01 -1.23E-01  4.93E-03  2.50E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1840E-01 -3.9023E-01 -3.4484E-01 -2.8367E-01 -2.7834E-01 -1.2282E-01
  4.9290E-03  2.4967E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  7.28E-06  8.89E-08  2.33E-06  9.05E-06  1.05E-04  1.26E-05  1.05E-04  2.39E-05
 ene: -5.61E-01 -3.44E-01 -3.38E-01 -3.38E-01 -3.17E-01 -2.76E-01  5.41E-01  5.96E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6081E-01 -3.4399E-01 -3.3803E-01 -3.3803E-01 -3.1664E-01 -2.7582E-01
  5.4060E-01  5.9594E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.69E-04  5.49E-05  1.69E-04  2.36E-05  1.56E-04  1.60E-05  1.61E-04  7.06E-05
 ene: -4.42E-01 -3.62E-01 -3.53E-01 -2.91E-01 -2.47E-01 -2.37E-01  1.24E-01  3.86E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4218E-01 -3.6162E-01 -3.5323E-01 -2.9132E-01 -2.4654E-01 -2.3716E-01
  1.2353E-01  3.8636E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.64E-04  1.64E-04  9.86E-05  3.11E-05  3.11E-05  1.90E-04  1.90E-04  9.70E-05
 ene: -3.89E-01 -3.89E-01 -3.72E-01 -2.71E-01 -2.71E-01 -1.27E-02 -1.27E-02  5.80E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8870E-01 -3.8870E-01 -3.7236E-01 -2.7129E-01 -2.7129E-01 -1.2714E-02
 -1.2714E-02  5.8018E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.11E-04  2.31E-07  7.47E-05  7.47E-05  6.08E-07  1.11E-04  7.48E-05  7.48E-05
 ene: -4.19E-01 -4.06E-01 -2.63E-01 -2.63E-01 -2.45E-01 -1.10E-01  1.54E-01  1.54E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1941E-01 -4.0584E-01 -2.6350E-01 -2.6350E-01 -2.4480E-01 -1.0971E-01
  1.5392E-01  1.5392E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  8.74E-05  2.62E-04  2.62E-04  3.50E-05  3.51E-05  1.00E-04  2.95E-04  2.95E-04
 ene: -4.63E-01 -3.15E-01 -3.15E-01 -2.08E-01 -2.08E-01 -1.93E-01  3.68E-01  3.68E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6258E-01 -3.1455E-01 -3.1455E-01 -2.0847E-01 -2.0847E-01 -1.9310E-01
  3.6783E-01  3.6783E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  3.64E-04  2.59E-04  4.54E-04  1.63E-06  6.62E-06  4.54E-04  3.68E-04  2.67E-04
 ene: -3.73E-01 -3.38E-01 -3.07E-01 -2.05E-01 -2.03E-01 -7.72E-02  4.71E-02  2.76E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7284E-01 -3.3756E-01 -3.0693E-01 -2.0486E-01 -2.0348E-01 -7.7178E-02
  4.7075E-02  2.7611E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.23E-05  1.34E-07  6.62E-06  2.23E-05  2.57E-04  2.72E-05  2.56E-04  5.18E-05
 ene: -5.42E-01 -2.84E-01 -2.80E-01 -2.80E-01 -2.43E-01 -1.98E-01  5.60E-01  6.21E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4223E-01 -2.8363E-01 -2.7951E-01 -2.7951E-01 -2.4321E-01 -1.9791E-01
  5.5967E-01  6.2075E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  3.10E-04  1.17E-04  4.04E-04  4.04E-05  2.58E-04  3.60E-05  3.52E-04  1.53E-04
 ene: -4.10E-01 -3.05E-01 -3.03E-01 -2.24E-01 -1.80E-01 -1.72E-01  1.60E-01  4.14E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0971E-01 -3.0544E-01 -3.0255E-01 -2.2400E-01 -1.7990E-01 -1.7247E-01
  1.6042E-01  4.1414E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  3.95E-04  3.95E-04  2.06E-04  4.69E-05  4.69E-05  4.23E-04  4.23E-04  2.06E-04
 ene: -3.36E-01 -3.36E-01 -3.20E-01 -2.06E-01 -2.06E-01  2.76E-02  2.76E-02  9.20E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.3631E-01 -3.3631E-01 -3.2015E-01 -2.0570E-01 -2.0570E-01  2.7566E-02
  2.7566E-02  9.1985E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  2.68E-04  1.17E-06  1.71E-04  1.71E-04  1.16E-06  2.69E-04  1.71E-04  1.71E-04
 ene: -3.68E-01 -3.47E-01 -2.04E-01 -2.04E-01 -1.80E-01 -7.27E-02  1.81E-01  1.81E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.6822E-01 -3.4682E-01 -2.0375E-01 -2.0375E-01 -1.8006E-01 -7.2736E-02
  1.8061E-01  1.8061E-01
 newocc : new Fermi energy is      -0.247967 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.975 0.975 0.650 0.000 0.000
 1.000 1.000 1.000 0.973 0.954 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.942 0.000 0.000
 1.000 1.000 1.000 0.987 0.465 0.253 0.000 0.000
 1.000 1.000 1.000 0.912 0.912 0.000 0.000 0.000
 1.000 1.000 0.825 0.825 0.421 0.000 0.000 0.000
  (2) spin down values
 1.000 0.999 0.999 0.019 0.019 0.004 0.000 0.000
 1.000 1.000 0.997 0.013 0.012 0.000 0.000 0.000
 1.000 0.973 0.959 0.959 0.383 0.007 0.000 0.000
 1.000 0.997 0.996 0.083 0.001 0.001 0.000 0.000
 1.000 1.000 0.999 0.014 0.014 0.000 0.000 0.000
 1.000 1.000 0.012 0.012 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.1769E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.2244E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.4146E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.4750E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9297E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3470E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.7694E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0703E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.1024E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.1481E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.8595E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.4708E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -2.9371E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.1769E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.2244E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.4146E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.4750E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9297E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3470E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.7694E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0703E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.1024E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.1481E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.8595E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.4708E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -2.9371E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 10  -24.668377111053    -1.57E-03 4.54E-04 3.68E+00 1.859
 scprqt: <Vxc>= -5.1920671E-01 hartree
 nlinear, ilinear  0  0
  compute new search direction
 scfcge: actual    10-2-off 9.4049E-01 -2.466837711105E+01  2.1938E+00, end=2

 ITER STEP NUMBER    11
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 11
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.23E-05  3.94E-05  3.93E-05  3.82E-06  3.82E-06  1.55E-05  4.30E-05  4.31E-05
 ene: -4.87E-01 -3.84E-01 -3.84E-01 -3.02E-01 -3.02E-01 -2.70E-01  3.35E-01  3.35E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8665E-01 -3.8401E-01 -3.8401E-01 -3.0240E-01 -3.0240E-01 -2.7030E-01
  3.3491E-01  3.3491E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  5.45E-05  3.96E-05  6.23E-05  4.22E-07  2.20E-06  6.25E-05  5.75E-05  3.95E-05
 ene: -4.30E-01 -4.04E-01 -3.55E-01 -3.02E-01 -2.96E-01 -1.33E-01 -4.01E-03  2.44E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.2962E-01 -4.0392E-01 -3.5482E-01 -3.0200E-01 -2.9606E-01 -1.3334E-01
 -4.0098E-03  2.4393E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.21E-06  9.98E-08  1.30E-06  3.92E-06  3.84E-05  4.14E-06  3.85E-05  7.38E-06
 ene: -5.63E-01 -3.60E-01 -3.53E-01 -3.53E-01 -3.34E-01 -2.94E-01  5.36E-01  5.93E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6324E-01 -3.6007E-01 -3.5337E-01 -3.5337E-01 -3.3368E-01 -2.9383E-01
  5.3593E-01  5.9262E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  4.94E-05  1.89E-05  5.50E-05  8.60E-06  4.42E-05  6.48E-06  5.23E-05  2.50E-05
 ene: -4.50E-01 -3.76E-01 -3.65E-01 -3.08E-01 -2.60E-01 -2.55E-01  1.16E-01  3.82E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4966E-01 -3.7628E-01 -3.6525E-01 -3.0780E-01 -2.6047E-01 -2.5451E-01
  1.1609E-01  3.8211E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  5.46E-05  5.46E-05  3.32E-05  1.07E-05  1.07E-05  5.96E-05  5.96E-05  3.31E-05
 ene: -4.01E-01 -4.01E-01 -3.86E-01 -2.88E-01 -2.88E-01 -2.11E-02 -2.11E-02  5.22E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0112E-01 -4.0112E-01 -3.8586E-01 -2.8810E-01 -2.8810E-01 -2.1109E-02
 -2.1109E-02  5.2175E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  3.93E-05  2.29E-07  2.69E-05  2.69E-05  6.25E-07  3.94E-05  2.69E-05  2.69E-05
 ene: -4.31E-01 -4.19E-01 -2.79E-01 -2.79E-01 -2.62E-01 -1.16E-01  1.50E-01  1.50E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3120E-01 -4.1921E-01 -2.7939E-01 -2.7939E-01 -2.6216E-01 -1.1624E-01
  1.4969E-01  1.4969E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  7.45E-06  3.41E-05  3.41E-05  3.39E-06  3.39E-06  1.09E-05  3.66E-05  3.66E-05
 ene: -4.69E-01 -3.31E-01 -3.31E-01 -2.27E-01 -2.27E-01 -2.12E-01  3.59E-01  3.59E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6883E-01 -3.3071E-01 -3.3071E-01 -2.2656E-01 -2.2656E-01 -2.1157E-01
  3.5885E-01  3.5885E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  4.43E-05  3.29E-05  4.88E-05  3.62E-07  1.46E-06  4.89E-05  5.03E-05  3.57E-05
 ene: -3.86E-01 -3.53E-01 -3.18E-01 -2.23E-01 -2.22E-01 -9.19E-02  3.48E-02  2.67E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8553E-01 -3.5323E-01 -3.1799E-01 -2.2338E-01 -2.2182E-01 -9.1887E-02
  3.4838E-02  2.6728E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  5.48E-07  8.66E-08  1.27E-06  4.44E-06  2.90E-05  2.97E-06  2.91E-05  6.43E-06
 ene: -5.48E-01 -3.02E-01 -2.97E-01 -2.97E-01 -2.60E-01 -2.16E-01  5.52E-01  6.14E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4789E-01 -3.0179E-01 -2.9690E-01 -2.9690E-01 -2.6044E-01 -2.1612E-01
  5.5184E-01  6.1439E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  2.92E-05  1.69E-05  4.19E-05  6.57E-06  1.79E-05  6.04E-06  4.40E-05  2.26E-05
 ene: -4.18E-01 -3.22E-01 -3.15E-01 -2.41E-01 -1.96E-01 -1.92E-01  1.50E-01  4.07E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1837E-01 -3.2212E-01 -3.1537E-01 -2.4148E-01 -1.9647E-01 -1.9181E-01
  1.4968E-01  4.0652E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  4.07E-05  4.07E-05  3.04E-05  7.92E-06  7.92E-06  4.68E-05  4.68E-05  3.04E-05
 ene: -3.49E-01 -3.49E-01 -3.36E-01 -2.24E-01 -2.24E-01  1.57E-02  1.57E-02  8.28E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4910E-01 -3.4910E-01 -3.3552E-01 -2.2416E-01 -2.2416E-01  1.5681E-02
  1.5681E-02  8.2785E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  2.62E-05  1.24E-07  2.63E-05  2.63E-05  5.84E-08  2.65E-05  2.63E-05  2.63E-05
 ene: -3.80E-01 -3.61E-01 -2.21E-01 -2.21E-01 -1.99E-01 -8.25E-02  1.73E-01  1.73E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8032E-01 -3.6066E-01 -2.2143E-01 -2.2143E-01 -1.9945E-01 -8.2493E-02
  1.7280E-01  1.7280E-01
 newocc : new Fermi energy is      -0.264287 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.978 0.978 0.646 0.000 0.000
 1.000 1.000 1.000 0.977 0.960 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.950 0.000 0.000
 1.000 1.000 1.000 0.987 0.406 0.273 0.000 0.000
 1.000 1.000 1.000 0.915 0.915 0.000 0.000 0.000
 1.000 1.000 0.819 0.819 0.447 0.000 0.000 0.000
  (2) spin down values
 1.000 0.999 0.999 0.022 0.022 0.005 0.000 0.000
 1.000 1.000 0.995 0.016 0.014 0.000 0.000 0.000
 1.000 0.977 0.963 0.963 0.405 0.008 0.000 0.000
 1.000 0.997 0.994 0.093 0.001 0.001 0.000 0.000
 1.000 1.000 0.999 0.018 0.018 0.000 0.000 0.000
 1.000 1.000 0.014 0.014 0.002 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3114E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.2326E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.4638E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.4990E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9206E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.4058E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8272E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0794E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.0901E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.3333E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.8411E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.3442E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -3.5275E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.3114E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.2326E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.4638E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.4990E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9206E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.4058E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8272E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0794E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.0901E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.3333E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.8411E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.3442E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -3.5275E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 11  -24.670514836866    -2.14E-03 6.25E-05 1.22E-01 1.841
 scprqt: <Vxc>= -5.1691419E-01 hartree
 findmin : lambda_predict   5.4967E-01 etotal_predict  -2.4670515212E+01
 scfcge: actual    11-2-1   5.5523E-01 -2.467051483687E+01  8.6210E-02
 scfcge: predict            5.4967E-01 suff. close => next line, ilinear= 1
 scfcge:
 scfcge: start     11-3-0   0.0000E+00 -2.467051483687E+01  8.6210E-02

 ITER STEP NUMBER    12
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 12
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  5.01E-07  8.61E-07  8.61E-07  1.00E-07  1.00E-07  5.02E-07  9.46E-07  9.94E-07
 ene: -4.84E-01 -3.83E-01 -3.83E-01 -3.02E-01 -3.02E-01 -2.70E-01  3.38E-01  3.38E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8418E-01 -3.8340E-01 -3.8340E-01 -3.0216E-01 -3.0216E-01 -2.6986E-01
  3.3754E-01  3.3755E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.14E-06  9.26E-07  1.84E-06  4.52E-09  3.33E-08  1.84E-06  1.26E-06  9.28E-07
 ene: -4.28E-01 -4.03E-01 -3.53E-01 -3.02E-01 -2.96E-01 -1.32E-01 -2.59E-03  2.47E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.2849E-01 -4.0322E-01 -3.5341E-01 -3.0182E-01 -2.9584E-01 -1.3170E-01
 -2.5875E-03  2.4653E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  2.22E-07  9.60E-09  4.69E-09  3.59E-08  7.18E-07  9.84E-08  7.34E-07  1.01E-05
 ene: -5.61E-01 -3.60E-01 -3.53E-01 -3.53E-01 -3.33E-01 -2.94E-01  5.39E-01  5.95E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6060E-01 -3.5972E-01 -3.5295E-01 -3.5295E-01 -3.3329E-01 -2.9361E-01
  5.3948E-01  5.9471E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.16E-06  3.02E-07  1.53E-06  1.34E-07  1.31E-06  6.29E-08  1.19E-06  4.49E-07
 ene: -4.48E-01 -3.76E-01 -3.64E-01 -3.07E-01 -2.60E-01 -2.54E-01  1.18E-01  3.84E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4791E-01 -3.7575E-01 -3.6412E-01 -3.0745E-01 -2.5956E-01 -2.5431E-01
  1.1789E-01  3.8397E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.45E-06  1.45E-06  5.15E-07  1.98E-07  1.98E-07  1.58E-06  1.58E-06  5.16E-07
 ene: -4.00E-01 -4.00E-01 -3.85E-01 -2.88E-01 -2.88E-01 -1.92E-02 -1.92E-02  5.37E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0005E-01 -4.0005E-01 -3.8517E-01 -2.8778E-01 -2.8778E-01 -1.9193E-02
 -1.9193E-02  5.3679E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.01E-06  1.83E-09  4.38E-07  4.38E-07  1.17E-09  1.01E-06  4.42E-07  4.42E-07
 ene: -4.30E-01 -4.18E-01 -2.79E-01 -2.79E-01 -2.62E-01 -1.14E-01  1.52E-01  1.52E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3000E-01 -4.1829E-01 -2.7900E-01 -2.7900E-01 -2.6197E-01 -1.1438E-01
  1.5175E-01  1.5175E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  6.83E-08  4.36E-07  4.36E-07  9.78E-08  9.85E-08  9.58E-08  4.95E-07  5.13E-07
 ene: -4.67E-01 -3.27E-01 -3.27E-01 -2.22E-01 -2.22E-01 -2.08E-01  3.62E-01  3.62E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6654E-01 -3.2749E-01 -3.2749E-01 -2.2246E-01 -2.2246E-01 -2.0809E-01
  3.6167E-01  3.6167E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  6.43E-07  3.54E-07  4.42E-07  2.12E-08  8.60E-08  4.56E-07  9.47E-07  2.87E-05
 ene: -3.83E-01 -3.50E-01 -3.15E-01 -2.19E-01 -2.18E-01 -8.87E-02  3.77E-02  2.70E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8256E-01 -3.5008E-01 -3.1520E-01 -2.1916E-01 -2.1779E-01 -8.8681E-02
  3.7699E-02  2.6995E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  3.60E-08  1.15E-08  1.17E-08  5.86E-08  6.22E-07  5.70E-08  6.24E-07  5.57E-06
 ene: -5.46E-01 -2.98E-01 -2.94E-01 -2.94E-01 -2.56E-01 -2.12E-01  5.55E-01  6.17E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4566E-01 -2.9838E-01 -2.9359E-01 -2.9359E-01 -2.5640E-01 -2.1195E-01
  5.5483E-01  6.1666E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  5.42E-07  2.38E-07  7.14E-07  1.56E-07  4.84E-07  9.96E-08  6.13E-07  4.71E-07
 ene: -4.16E-01 -3.19E-01 -3.12E-01 -2.38E-01 -1.93E-01 -1.88E-01  1.52E-01  4.09E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1577E-01 -3.1888E-01 -3.1217E-01 -2.3775E-01 -1.9261E-01 -1.8826E-01
  1.5246E-01  4.0872E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  7.73E-07  7.73E-07  3.96E-07  1.56E-07  1.56E-07  7.05E-07  7.05E-07  3.95E-07
 ene: -3.46E-01 -3.46E-01 -3.32E-01 -2.20E-01 -2.20E-01  1.87E-02  1.87E-02  8.52E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4581E-01 -3.4581E-01 -3.3241E-01 -2.2049E-01 -2.2049E-01  1.8716E-02
  1.8716E-02  8.5159E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  6.11E-07  2.82E-08  3.45E-07  3.45E-07  5.86E-09  6.17E-07  3.47E-07  3.47E-07
 ene: -3.77E-01 -3.57E-01 -2.18E-01 -2.18E-01 -1.96E-01 -7.98E-02  1.75E-01  1.75E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7703E-01 -3.5711E-01 -2.1806E-01 -2.1806E-01 -1.9588E-01 -7.9755E-02
  1.7507E-01  1.7507E-01
 newocc : new Fermi energy is      -0.263078 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.980 0.980 0.663 0.000 0.000
 1.000 1.000 1.000 0.980 0.964 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.955 0.000 0.000
 1.000 1.000 1.000 0.988 0.413 0.294 0.000 0.000
 1.000 1.000 1.000 0.922 0.922 0.000 0.000 0.000
 1.000 1.000 0.831 0.831 0.472 0.000 0.000 0.000
  (2) spin down values
 1.000 0.998 0.998 0.017 0.017 0.004 0.000 0.000
 1.000 1.000 0.995 0.012 0.011 0.000 0.000 0.000
 1.000 0.972 0.955 0.955 0.339 0.006 0.000 0.000
 1.000 0.996 0.993 0.074 0.001 0.001 0.000 0.000
 1.000 1.000 0.999 0.014 0.014 0.000 0.000 0.000
 1.000 1.000 0.011 0.011 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3201E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.2336E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.4845E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5181E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9418E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3895E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8178E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0582E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.1560E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.4893E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.8836E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.4820E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -3.9530E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.3201E-01  at reduced coord.    0.7778    0.8889    0.8889
,     Minimum=    1.2336E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.4845E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5181E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9418E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3895E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8178E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0582E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.1560E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.4893E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.8836E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.4820E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -3.9530E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 12  -24.670669010367    -1.54E-04 2.87E-05 2.28E-02 1.884
 scprqt: <Vxc>= -5.1679203E-01 hartree
 nlinear, ilinear  1  1
  compute new search direction
  energy CG update : after 2D interpolation,
     computation in the next plane

 scfcge: actual    12-3-off 7.8897E-01 -2.467066901037E+01  1.4820E-02, end=4
 scfcge:

 ITER STEP NUMBER    13
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 13
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.31E-06  2.93E-06  2.93E-06  4.00E-07  3.99E-07  1.49E-06  3.33E-06  3.36E-06
 ene: -4.84E-01 -3.86E-01 -3.86E-01 -3.06E-01 -3.06E-01 -2.73E-01  3.38E-01  3.38E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8392E-01 -3.8642E-01 -3.8642E-01 -3.0634E-01 -3.0634E-01 -2.7322E-01
  3.3774E-01  3.3774E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  4.13E-06  3.04E-06  5.61E-06  9.52E-09  1.56E-07  5.60E-06  4.06E-06  3.05E-06
 ene: -4.31E-01 -4.06E-01 -3.55E-01 -3.06E-01 -3.00E-01 -1.33E-01 -4.10E-03  2.47E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3066E-01 -4.0605E-01 -3.5512E-01 -3.0615E-01 -2.9998E-01 -1.3306E-01
 -4.1041E-03  2.4670E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  4.11E-07  1.08E-08  4.33E-08  1.35E-07  3.00E-06  3.68E-07  3.01E-06  5.57E-06
 ene: -5.60E-01 -3.63E-01 -3.56E-01 -3.56E-01 -3.37E-01 -2.98E-01  5.41E-01  5.94E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6005E-01 -3.6318E-01 -3.5627E-01 -3.5627E-01 -3.3725E-01 -2.9786E-01
  5.4087E-01  5.9448E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  4.28E-06  1.14E-06  5.46E-06  5.65E-07  4.95E-06  2.89E-07  4.08E-06  1.50E-06
 ene: -4.49E-01 -3.79E-01 -3.67E-01 -3.11E-01 -2.62E-01 -2.58E-01  1.17E-01  3.83E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4904E-01 -3.7887E-01 -3.6655E-01 -3.1118E-01 -2.6236E-01 -2.5810E-01
  1.1694E-01  3.8343E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  5.25E-06  5.25E-06  1.95E-06  7.30E-07  7.30E-07  5.42E-06  5.42E-06  1.95E-06
 ene: -4.03E-01 -4.03E-01 -3.88E-01 -2.91E-01 -2.91E-01 -2.01E-02 -2.01E-02  5.26E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0262E-01 -4.0262E-01 -3.8799E-01 -2.9146E-01 -2.9146E-01 -2.0108E-02
 -2.0108E-02  5.2572E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  3.83E-06  1.04E-07  1.64E-06  1.64E-06  1.21E-08  3.82E-06  1.63E-06  1.63E-06
 ene: -4.32E-01 -4.21E-01 -2.82E-01 -2.82E-01 -2.66E-01 -1.15E-01  1.51E-01  1.51E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3239E-01 -4.2117E-01 -2.8243E-01 -2.8243E-01 -2.6575E-01 -1.1520E-01
  1.5146E-01  1.5146E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  8.41E-07  3.62E-06  3.62E-06  5.46E-07  5.45E-07  1.15E-06  4.16E-06  4.17E-06
 ene: -4.67E-01 -3.24E-01 -3.24E-01 -2.18E-01 -2.18E-01 -2.04E-01  3.63E-01  3.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6657E-01 -3.2428E-01 -3.2428E-01 -2.1781E-01 -2.1781E-01 -2.0418E-01
  3.6255E-01  3.6255E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  5.02E-06  3.27E-06  5.28E-06  4.97E-08  1.92E-07  5.28E-06  5.39E-06  1.61E-05
 ene: -3.80E-01 -3.47E-01 -3.14E-01 -2.14E-01 -2.13E-01 -8.60E-02  3.97E-02  2.71E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8039E-01 -3.4708E-01 -3.1366E-01 -2.1431E-01 -2.1317E-01 -8.6017E-02
  3.9694E-02  2.7065E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  9.62E-08  9.19E-09  1.29E-07  3.80E-07  3.97E-06  3.87E-07  3.97E-06  1.76E-06
 ene: -5.46E-01 -2.95E-01 -2.90E-01 -2.90E-01 -2.52E-01 -2.07E-01  5.55E-01  6.17E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4588E-01 -2.9459E-01 -2.9003E-01 -2.9003E-01 -2.5201E-01 -2.0718E-01
  5.5524E-01  6.1685E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  3.85E-06  1.75E-06  5.59E-06  6.42E-07  3.05E-06  6.14E-07  5.03E-06  2.39E-06
 ene: -4.15E-01 -3.16E-01 -3.10E-01 -2.34E-01 -1.89E-01 -1.84E-01  1.54E-01  4.09E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1490E-01 -3.1555E-01 -3.0973E-01 -2.3367E-01 -1.8856E-01 -1.8404E-01
  1.5398E-01  4.0915E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  5.74E-06  5.74E-06  3.05E-06  7.07E-07  7.07E-07  5.85E-06  5.85E-06  3.04E-06
 ene: -3.43E-01 -3.43E-01 -3.29E-01 -2.16E-01 -2.16E-01  2.07E-02  2.07E-02  8.62E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4327E-01 -3.4327E-01 -3.2950E-01 -2.1633E-01 -2.1633E-01  2.0651E-02
  2.0651E-02  8.6171E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  4.10E-06  5.90E-08  2.68E-06  2.68E-06  4.12E-08  4.14E-06  2.68E-06  2.68E-06
 ene: -3.75E-01 -3.54E-01 -2.14E-01 -2.14E-01 -1.92E-01 -7.84E-02  1.76E-01  1.76E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7464E-01 -3.5402E-01 -2.1438E-01 -2.1438E-01 -1.9166E-01 -7.8393E-02
  1.7552E-01  1.7552E-01
 newocc : new Fermi energy is      -0.265022 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.984 0.984 0.694 0.000 0.000
 1.000 1.000 1.000 0.984 0.971 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.964 0.000 0.000
 1.000 1.000 1.000 0.990 0.434 0.333 0.000 0.000
 1.000 1.000 1.000 0.934 0.934 0.000 0.000 0.000
 1.000 1.000 0.851 0.851 0.518 0.000 0.000 0.000
  (2) spin down values
 1.000 0.997 0.997 0.009 0.009 0.002 0.000 0.000
 1.000 1.000 0.992 0.006 0.006 0.000 0.000 0.000
 1.000 0.951 0.924 0.924 0.214 0.003 0.000 0.000
 1.000 0.994 0.989 0.042 0.000 0.000 0.000 0.000
 1.000 1.000 0.998 0.008 0.008 0.000 0.000 0.000
 1.000 1.000 0.006 0.006 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3439E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2374E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5322E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5668E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9838E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3470E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8074E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0162E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2853E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8441E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9676E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7416E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.9051E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.3439E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2374E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5322E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5668E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9838E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3470E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8074E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0162E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2853E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8441E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9676E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7416E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.9051E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 13  -24.670790544514    -1.22E-04 1.61E-05 1.02E-02 1.968
 scprqt: <Vxc>= -5.1666696E-01 hartree
 nlinear, ilinear  1  0
  compute new search direction
 scfcge: actual    13-4-off 7.8897E-01 -2.467079054451E+01  7.2059E-03, end=2

 ITER STEP NUMBER    14
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 14
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  5.61E-08  1.50E-07  1.50E-07  2.29E-08  2.29E-08  6.61E-08  1.71E-07  3.75E-07
 ene: -4.84E-01 -3.87E-01 -3.87E-01 -3.07E-01 -3.07E-01 -2.74E-01  3.38E-01  3.38E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8400E-01 -3.8718E-01 -3.8718E-01 -3.0744E-01 -3.0744E-01 -2.7407E-01
  3.3754E-01  3.3754E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  2.21E-07  1.46E-07  2.40E-07  2.15E-09  2.00E-08  2.40E-07  2.10E-07  1.53E-07
 ene: -4.31E-01 -4.07E-01 -3.56E-01 -3.07E-01 -3.01E-01 -1.34E-01 -4.52E-03  2.47E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3125E-01 -4.0677E-01 -3.5563E-01 -3.0729E-01 -3.0105E-01 -1.3352E-01
 -4.5191E-03  2.4650E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  7.18E-09  5.65E-10  6.18E-09  9.35E-09  1.79E-07  2.07E-08  1.79E-07  1.11E-05
 ene: -5.60E-01 -3.64E-01 -3.57E-01 -3.57E-01 -3.38E-01 -2.99E-01  5.41E-01  5.94E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6007E-01 -3.6404E-01 -3.5708E-01 -3.5708E-01 -3.3830E-01 -2.9899E-01
  5.4076E-01  5.9437E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  2.31E-07  6.69E-08  2.63E-07  4.13E-08  2.56E-07  2.22E-08  2.04E-07  1.41E-07
 ene: -4.49E-01 -3.80E-01 -3.67E-01 -3.12E-01 -2.63E-01 -2.59E-01  1.17E-01  3.83E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4942E-01 -3.7965E-01 -3.6726E-01 -3.1214E-01 -2.6313E-01 -2.5903E-01
  1.1662E-01  3.8328E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  2.58E-07  2.58E-07  1.15E-07  4.33E-08  4.33E-08  2.57E-07  2.57E-07  1.15E-07
 ene: -4.03E-01 -4.03E-01 -3.89E-01 -2.92E-01 -2.92E-01 -2.05E-02 -2.05E-02  5.23E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0336E-01 -4.0336E-01 -3.8870E-01 -2.9238E-01 -2.9238E-01 -2.0489E-02
 -2.0489E-02  5.2332E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.94E-07  2.43E-09  9.16E-08  9.16E-08  2.20E-09  1.94E-07  9.14E-08  9.14E-08
 ene: -4.33E-01 -4.22E-01 -2.83E-01 -2.83E-01 -2.67E-01 -1.15E-01  1.51E-01  1.51E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3309E-01 -4.2198E-01 -2.8328E-01 -2.8328E-01 -2.6668E-01 -1.1549E-01
  1.5133E-01  1.5133E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  3.55E-08  1.18E-07  1.18E-07  1.25E-08  1.25E-08  4.60E-08  1.24E-07  1.34E-07
 ene: -4.66E-01 -3.23E-01 -3.23E-01 -2.17E-01 -2.17E-01 -2.03E-01  3.63E-01  3.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6628E-01 -3.2335E-01 -3.2335E-01 -2.1687E-01 -2.1687E-01 -2.0313E-01
  3.6289E-01  3.6289E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.54E-07  1.18E-07  2.12E-07  1.38E-10  1.19E-08  2.12E-07  1.50E-07  3.57E-05
 ene: -3.80E-01 -3.46E-01 -3.13E-01 -2.13E-01 -2.12E-01 -8.53E-02  4.04E-02  2.71E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7970E-01 -3.4618E-01 -3.1308E-01 -2.1335E-01 -2.1219E-01 -8.5251E-02
  4.0382E-02  2.7094E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  7.16E-09  2.14E-10  1.89E-09  8.13E-09  7.59E-08  8.93E-09  7.69E-08  3.08E-06
 ene: -5.46E-01 -2.94E-01 -2.89E-01 -2.89E-01 -2.51E-01 -2.06E-01  5.55E-01  6.17E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4563E-01 -2.9354E-01 -2.8901E-01 -2.8901E-01 -2.5113E-01 -2.0624E-01
  5.5536E-01  6.1720E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.02E-07  4.92E-08  1.59E-07  2.62E-08  5.91E-08  1.39E-08  1.48E-07  8.47E-08
 ene: -4.14E-01 -3.15E-01 -3.09E-01 -2.33E-01 -1.88E-01 -1.83E-01  1.55E-01  4.10E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1446E-01 -3.1458E-01 -3.0906E-01 -2.3271E-01 -1.8770E-01 -1.8292E-01
  1.5454E-01  4.0962E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.46E-07  1.46E-07  8.90E-08  2.66E-08  2.66E-08  1.71E-07  1.71E-07  8.85E-08
 ene: -3.43E-01 -3.43E-01 -3.29E-01 -2.15E-01 -2.15E-01  2.12E-02  2.12E-02  8.68E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4263E-01 -3.4263E-01 -3.2860E-01 -2.1530E-01 -2.1530E-01  2.1233E-02
  2.1233E-02  8.6754E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  8.26E-08  1.10E-09  7.92E-08  7.92E-08  1.41E-10  8.33E-08  7.97E-08  7.97E-08
 ene: -3.74E-01 -3.53E-01 -2.13E-01 -2.13E-01 -1.91E-01 -7.79E-02  1.76E-01  1.76E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7404E-01 -3.5332E-01 -2.1336E-01 -2.1336E-01 -1.9054E-01 -7.7878E-02
  1.7597E-01  1.7597E-01
 newocc : new Fermi energy is      -0.265558 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.985 0.985 0.701 0.000 0.000
 1.000 1.000 1.000 0.985 0.972 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.966 0.000 0.000
 1.000 1.000 1.000 0.991 0.440 0.342 0.000 0.000
 1.000 1.000 1.000 0.936 0.936 0.000 0.000 0.000
 1.000 1.000 0.855 0.855 0.528 0.000 0.000 0.000
  (2) spin down values
 1.000 0.997 0.997 0.008 0.008 0.002 0.000 0.000
 1.000 1.000 0.991 0.005 0.005 0.000 0.000 0.000
 1.000 0.943 0.913 0.913 0.191 0.003 0.000 0.000
 1.000 0.993 0.987 0.036 0.000 0.000 0.000 0.000
 1.000 1.000 0.998 0.007 0.007 0.000 0.000 0.000
 1.000 1.000 0.005 0.005 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3487E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2386E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5445E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5766E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9934E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3359E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8097E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0066E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.3099E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.9081E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9868E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7848E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -5.0766E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.3487E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2386E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5445E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5766E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9934E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3359E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8097E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0066E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.3099E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.9081E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9868E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7848E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -5.0766E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 14  -24.670781634268     8.91E-06 3.57E-05 1.06E-02 1.987
 scprqt: <Vxc>= -5.1661681E-01 hartree
 findmin : lambda_predict   8.4553E-01 etotal_predict  -2.4670784088E+01
 scfcge: actual    14-4-1   1.2091E+00 -2.467078163427E+01  6.4212E-03
 scfcge: predict            8.4553E-01 not close enough => continue minim.

 ITER STEP NUMBER    15
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 15
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  5.64E-09  2.15E-08  2.15E-08  5.38E-09  5.38E-09  6.45E-09  2.41E-08  2.92E-08
 ene: -4.84E-01 -3.87E-01 -3.87E-01 -3.07E-01 -3.07E-01 -2.74E-01  3.38E-01  3.38E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8371E-01 -3.8669E-01 -3.8669E-01 -3.0675E-01 -3.0675E-01 -2.7354E-01
  3.3798E-01  3.3798E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  3.40E-08  1.70E-08  1.79E-08  1.95E-09  7.10E-09  1.81E-08  4.97E-08  3.74E-08
 ene: -4.31E-01 -4.06E-01 -3.55E-01 -3.07E-01 -3.00E-01 -1.33E-01 -4.16E-03  2.47E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3080E-01 -4.0630E-01 -3.5520E-01 -3.0658E-01 -3.0039E-01 -1.3306E-01
 -4.1561E-03  2.4693E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  6.85E-09  1.44E-09  1.37E-09  2.00E-09  3.48E-08  3.39E-09  3.35E-08  3.26E-06
 ene: -5.60E-01 -3.64E-01 -3.57E-01 -3.57E-01 -3.38E-01 -2.98E-01  5.41E-01  5.95E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.5979E-01 -3.6352E-01 -3.5659E-01 -3.5659E-01 -3.3762E-01 -2.9828E-01
  5.4132E-01  5.9456E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  3.76E-08  1.17E-08  3.24E-08  1.22E-08  3.53E-08  5.89E-09  3.26E-08  2.35E-08
 ene: -4.49E-01 -3.79E-01 -3.67E-01 -3.12E-01 -2.63E-01 -2.58E-01  1.17E-01  3.84E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4903E-01 -3.7917E-01 -3.6672E-01 -3.1155E-01 -2.6257E-01 -2.5848E-01
  1.1698E-01  3.8351E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  3.29E-08  3.29E-08  2.03E-08  1.11E-08  1.11E-08  2.92E-08  2.92E-08  2.02E-08
 ene: -4.03E-01 -4.03E-01 -3.88E-01 -2.92E-01 -2.92E-01 -2.00E-02 -2.00E-02  5.26E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0281E-01 -4.0281E-01 -3.8824E-01 -2.9182E-01 -2.9182E-01 -2.0047E-02
 -2.0047E-02  5.2559E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  2.62E-08  3.80E-10  1.65E-08  1.65E-08  2.25E-10  2.65E-08  1.55E-08  1.55E-08
 ene: -4.33E-01 -4.21E-01 -2.83E-01 -2.83E-01 -2.66E-01 -1.15E-01  1.52E-01  1.52E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3254E-01 -4.2140E-01 -2.8276E-01 -2.8276E-01 -2.6613E-01 -1.1514E-01
  1.5158E-01  1.5158E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.03E-08  1.46E-08  1.46E-08  6.62E-09  6.62E-09  6.74E-09  9.73E-09  1.23E-08
 ene: -4.66E-01 -3.24E-01 -3.24E-01 -2.17E-01 -2.17E-01 -2.04E-01  3.63E-01  3.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6642E-01 -3.2374E-01 -3.2374E-01 -2.1702E-01 -2.1702E-01 -2.0354E-01
  3.6284E-01  3.6284E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  2.26E-08  1.24E-08  3.37E-08  1.15E-09  1.46E-08  3.35E-08  3.31E-08  2.28E-05
 ene: -3.80E-01 -3.47E-01 -3.13E-01 -2.13E-01 -2.12E-01 -8.55E-02  4.01E-02  2.71E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7997E-01 -3.4656E-01 -3.1332E-01 -2.1349E-01 -2.1240E-01 -8.5517E-02
  4.0090E-02  2.7073E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.16E-08  1.53E-09  8.51E-10  9.64E-10  3.46E-10  5.77E-10  6.09E-11  1.89E-06
 ene: -5.46E-01 -2.94E-01 -2.89E-01 -2.89E-01 -2.51E-01 -2.06E-01  5.56E-01  6.17E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4575E-01 -2.9397E-01 -2.8944E-01 -2.8944E-01 -2.5126E-01 -2.0637E-01
  5.5552E-01  6.1699E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.58E-08  2.52E-09  2.18E-08  2.08E-08  3.94E-09  6.58E-10  1.93E-08  1.39E-08
 ene: -4.15E-01 -3.15E-01 -3.09E-01 -2.33E-01 -1.88E-01 -1.83E-01  1.54E-01  4.09E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1464E-01 -3.1500E-01 -3.0925E-01 -2.3298E-01 -1.8785E-01 -1.8337E-01
  1.5432E-01  4.0933E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.44E-08  1.44E-08  4.76E-09  1.82E-08  1.82E-08  1.78E-08  1.78E-08  5.54E-09
 ene: -3.43E-01 -3.43E-01 -3.29E-01 -2.16E-01 -2.16E-01  2.11E-02  2.11E-02  8.64E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4278E-01 -3.4278E-01 -3.2899E-01 -2.1565E-01 -2.1565E-01  2.1068E-02
  2.1068E-02  8.6420E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  9.57E-10  1.35E-09  4.49E-09  4.49E-09  7.48E-10  3.27E-09  5.68E-09  5.68E-09
 ene: -3.74E-01 -3.53E-01 -2.14E-01 -2.14E-01 -1.91E-01 -7.81E-02  1.76E-01  1.76E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7415E-01 -3.5344E-01 -2.1378E-01 -2.1378E-01 -1.9099E-01 -7.8064E-02
  1.7571E-01  1.7571E-01
 newocc : new Fermi energy is      -0.265158 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.985 0.985 0.698 0.000 0.000
 1.000 1.000 1.000 0.984 0.971 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.965 0.000 0.000
 1.000 1.000 1.000 0.990 0.436 0.339 0.000 0.000
 1.000 1.000 1.000 0.935 0.935 0.000 0.000 0.000
 1.000 1.000 0.853 0.853 0.524 0.000 0.000 0.000
  (2) spin down values
 1.000 0.997 0.997 0.008 0.008 0.002 0.000 0.000
 1.000 1.000 0.992 0.006 0.005 0.000 0.000 0.000
 1.000 0.947 0.919 0.919 0.199 0.003 0.000 0.000
 1.000 0.993 0.988 0.039 0.000 0.000 0.000 0.000
 1.000 1.000 0.998 0.007 0.007 0.000 0.000 0.000
 1.000 1.000 0.006 0.006 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3475E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2380E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5375E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5739E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9890E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3415E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8066E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0110E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.3004E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8947E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9779E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7726E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -5.0426E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.3475E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2380E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5375E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5739E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9890E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3415E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8066E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0110E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.3004E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8947E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9779E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7726E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -5.0426E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 15  -24.670785932401    -4.30E-06 2.28E-05 2.10E-02 1.978
 scprqt: <Vxc>= -5.1664235E-01 hartree
 findmin : lambda_predict   7.1621E-01 etotal_predict  -2.4670786250E+01
 scfcge: actual    15-4-2   8.4553E-01 -2.467078593240E+01  1.4975E-02
 scfcge: predict            7.1621E-01 not close enough => continue minim.

 ITER STEP NUMBER    16
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 16
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  7.23E-10  2.84E-09  2.84E-09  7.26E-10  7.26E-10  1.12E-09  3.27E-09  2.58E-08
 ene: -4.84E-01 -3.87E-01 -3.87E-01 -3.07E-01 -3.07E-01 -2.73E-01  3.38E-01  3.38E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8365E-01 -3.8657E-01 -3.8657E-01 -3.0655E-01 -3.0655E-01 -2.7339E-01
  3.3809E-01  3.3809E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  4.31E-09  2.01E-09  2.25E-09  7.86E-11  1.14E-09  2.28E-09  6.92E-09  1.03E-07
 ene: -4.31E-01 -4.06E-01 -3.55E-01 -3.06E-01 -3.00E-01 -1.33E-01 -4.07E-03  2.47E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3069E-01 -4.0618E-01 -3.5509E-01 -3.0637E-01 -3.0020E-01 -1.3294E-01
 -4.0704E-03  2.4703E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  8.74E-10  1.71E-10  3.09E-10  3.77E-10  4.41E-09  4.84E-10  4.30E-09  9.57E-06
 ene: -5.60E-01 -3.63E-01 -3.56E-01 -3.56E-01 -3.37E-01 -2.98E-01  5.41E-01  5.95E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.5974E-01 -3.6338E-01 -3.5646E-01 -3.5646E-01 -3.3742E-01 -2.9808E-01
  5.4147E-01  5.9458E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  4.75E-09  1.53E-09  4.13E-09  1.81E-09  4.47E-09  8.20E-10  4.53E-09  5.42E-09
 ene: -4.49E-01 -3.79E-01 -3.67E-01 -3.11E-01 -2.62E-01 -2.58E-01  1.17E-01  3.84E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4893E-01 -3.7904E-01 -3.6657E-01 -3.1138E-01 -2.6241E-01 -2.5833E-01
  1.1707E-01  3.8354E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  4.16E-09  4.16E-09  2.57E-09  1.45E-09  1.45E-09  3.70E-09  3.70E-09  2.56E-09
 ene: -4.03E-01 -4.03E-01 -3.88E-01 -2.92E-01 -2.92E-01 -1.99E-02 -1.99E-02  5.26E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0265E-01 -4.0265E-01 -3.8812E-01 -2.9166E-01 -2.9166E-01 -1.9933E-02
 -1.9933E-02  5.2596E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  3.31E-09  9.78E-12  1.99E-09  1.99E-09  4.52E-11  3.36E-09  1.96E-09  1.96E-09
 ene: -4.32E-01 -4.21E-01 -2.83E-01 -2.83E-01 -2.66E-01 -1.15E-01  1.52E-01  1.52E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3239E-01 -4.2124E-01 -2.8262E-01 -2.8262E-01 -2.6598E-01 -1.1505E-01
  1.5163E-01  1.5163E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.34E-09  1.86E-09  1.86E-09  7.24E-10  7.23E-10  8.78E-10  1.23E-09  6.20E-09
 ene: -4.67E-01 -3.24E-01 -3.24E-01 -2.17E-01 -2.17E-01 -2.04E-01  3.63E-01  3.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6651E-01 -3.2392E-01 -3.2392E-01 -2.1712E-01 -2.1712E-01 -2.0373E-01
  3.6279E-01  3.6279E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  2.88E-09  1.65E-09  4.26E-09  1.56E-10  2.01E-09  4.25E-09  6.50E-09  4.34E-05
 ene: -3.80E-01 -3.47E-01 -3.13E-01 -2.14E-01 -2.13E-01 -8.57E-02  3.99E-02  2.71E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8012E-01 -3.4675E-01 -3.1345E-01 -2.1358E-01 -2.1251E-01 -8.5654E-02
  3.9943E-02  2.7054E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  9.67E-10  1.86E-10  1.21E-10  1.33E-10  6.44E-11  8.85E-11  9.70E-11  2.88E-06
 ene: -5.46E-01 -2.94E-01 -2.90E-01 -2.90E-01 -2.51E-01 -2.06E-01  5.56E-01  6.17E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4584E-01 -2.9417E-01 -2.8964E-01 -2.8964E-01 -2.5135E-01 -2.0646E-01
  5.5554E-01  6.1687E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  2.01E-09  3.24E-10  2.78E-09  2.66E-09  5.62E-10  1.21E-10  2.99E-09  3.13E-08
 ene: -4.15E-01 -3.15E-01 -3.09E-01 -2.33E-01 -1.88E-01 -1.84E-01  1.54E-01  4.09E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1474E-01 -3.1519E-01 -3.0936E-01 -2.3312E-01 -1.8795E-01 -1.8358E-01
  1.5420E-01  4.0918E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.83E-09  1.83E-09  6.14E-10  2.34E-09  2.34E-09  2.23E-09  2.23E-09  7.05E-10
 ene: -3.43E-01 -3.43E-01 -3.29E-01 -2.16E-01 -2.16E-01  2.10E-02  2.10E-02  8.63E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4288E-01 -3.4288E-01 -3.2918E-01 -2.1582E-01 -2.1582E-01  2.0965E-02
  2.0965E-02  8.6258E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  7.22E-11  1.33E-10  5.62E-10  5.62E-10  1.05E-10  4.03E-10  7.23E-10  7.23E-10
 ene: -3.74E-01 -3.54E-01 -2.14E-01 -2.14E-01 -1.91E-01 -7.82E-02  1.76E-01  1.76E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7424E-01 -3.5353E-01 -2.1398E-01 -2.1398E-01 -1.9119E-01 -7.8174E-02
  1.7558E-01  1.7558E-01
 newocc : new Fermi energy is      -0.265059 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.984 0.984 0.697 0.000 0.000
 1.000 1.000 1.000 0.984 0.971 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.964 0.000 0.000
 1.000 1.000 1.000 0.990 0.434 0.338 0.000 0.000
 1.000 1.000 1.000 0.935 0.935 0.000 0.000 0.000
 1.000 1.000 0.853 0.853 0.523 0.000 0.000 0.000
  (2) spin down values
 1.000 0.997 0.997 0.008 0.008 0.002 0.000 0.000
 1.000 1.000 0.992 0.006 0.005 0.000 0.000 0.000
 1.000 0.948 0.921 0.921 0.202 0.003 0.000 0.000
 1.000 0.993 0.988 0.039 0.000 0.000 0.000 0.000
 1.000 1.000 0.998 0.007 0.007 0.000 0.000 0.000
 1.000 1.000 0.006 0.006 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3470E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2379E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5350E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5730E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9874E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3434E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8057E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0126E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2970E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8898E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9748E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7681E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -5.0300E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.3470E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2379E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5350E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5730E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9874E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3434E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8057E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0126E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2970E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8898E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9748E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7681E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -5.0300E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 16  -24.670786260131    -3.28E-07 4.34E-05 2.77E-02 1.975
 scprqt: <Vxc>= -5.1665135E-01 hartree
 findmin : lambda_predict   7.1391E-01 etotal_predict  -2.4670786260E+01
 scfcge: actual    16-4-3   7.1621E-01 -2.467078626013E+01  2.0461E-02
 scfcge: predict            7.1391E-01 suff. close => next line, ilinear= 0
 scfcge:
 scfcge: start     16-5-0   0.0000E+00 -2.467078626013E+01  2.0461E-02

 ITER STEP NUMBER    17
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 17
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  5.73E-08  7.64E-08  7.64E-08  1.06E-08  1.06E-08  4.92E-08  8.60E-08  8.71E-08
 ene: -4.84E-01 -3.86E-01 -3.86E-01 -3.06E-01 -3.06E-01 -2.73E-01  3.38E-01  3.38E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8391E-01 -3.8625E-01 -3.8625E-01 -3.0611E-01 -3.0611E-01 -2.7304E-01
  3.3772E-01  3.3772E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.02E-07  8.57E-08  1.81E-07  2.65E-10  1.45E-09  1.80E-07  1.41E-07  1.10E-07
 ene: -4.31E-01 -4.06E-01 -3.55E-01 -3.06E-01 -3.00E-01 -1.33E-01 -3.99E-03  2.47E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3053E-01 -4.0589E-01 -3.5502E-01 -3.0591E-01 -2.9975E-01 -1.3299E-01
 -3.9928E-03  2.4668E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  3.73E-08  5.37E-10  5.27E-10  9.96E-10  6.32E-08  1.00E-08  6.36E-08  1.31E-06
 ene: -5.60E-01 -3.63E-01 -3.56E-01 -3.56E-01 -3.37E-01 -2.98E-01  5.41E-01  5.94E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6006E-01 -3.6299E-01 -3.5609E-01 -3.5609E-01 -3.3702E-01 -2.9762E-01
  5.4074E-01  5.9448E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.13E-07  2.43E-08  1.59E-07  1.19E-08  1.46E-07  3.80E-09  1.19E-07  3.42E-08
 ene: -4.49E-01 -3.79E-01 -3.66E-01 -3.11E-01 -2.62E-01 -2.58E-01  1.17E-01  3.84E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4896E-01 -3.7870E-01 -3.6641E-01 -3.1098E-01 -2.6220E-01 -2.5790E-01
  1.1702E-01  3.8351E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.48E-07  1.48E-07  3.96E-08  1.78E-08  1.78E-08  1.58E-07  1.58E-07  4.03E-08
 ene: -4.02E-01 -4.02E-01 -3.88E-01 -2.91E-01 -2.91E-01 -2.01E-02 -2.01E-02  5.27E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0247E-01 -4.0247E-01 -3.8783E-01 -2.9126E-01 -2.9126E-01 -2.0055E-02
 -2.0055E-02  5.2693E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.05E-07  1.09E-10  3.50E-08  3.50E-08  1.93E-10  1.06E-07  3.67E-08  3.67E-08
 ene: -4.32E-01 -4.21E-01 -2.82E-01 -2.82E-01 -2.66E-01 -1.15E-01  1.52E-01  1.52E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3224E-01 -4.2100E-01 -2.8224E-01 -2.8224E-01 -2.6555E-01 -1.1512E-01
  1.5151E-01  1.5151E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.67E-08  2.44E-08  2.44E-08  1.19E-08  1.19E-08  1.09E-08  1.40E-08  1.47E-08
 ene: -4.66E-01 -3.23E-01 -3.23E-01 -2.17E-01 -2.17E-01 -2.03E-01  3.63E-01  3.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6640E-01 -3.2350E-01 -3.2350E-01 -2.1706E-01 -2.1706E-01 -2.0328E-01
  3.6275E-01  3.6275E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  4.09E-08  1.80E-08  5.34E-08  1.83E-09  3.02E-08  5.37E-08  5.66E-08  2.17E-05
 ene: -3.80E-01 -3.46E-01 -3.13E-01 -2.14E-01 -2.12E-01 -8.54E-02  4.02E-02  2.70E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7984E-01 -3.4632E-01 -3.1322E-01 -2.1355E-01 -2.1238E-01 -8.5402E-02
  4.0237E-02  2.7049E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  2.08E-08  2.46E-09  1.32E-09  1.41E-09  6.26E-10  1.05E-09  1.80E-10  1.88E-06
 ene: -5.46E-01 -2.94E-01 -2.89E-01 -2.89E-01 -2.51E-01 -2.06E-01  5.55E-01  6.17E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4575E-01 -2.9369E-01 -2.8916E-01 -2.8916E-01 -2.5132E-01 -2.0643E-01
  5.5523E-01  6.1702E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  2.86E-08  2.84E-09  3.97E-08  4.45E-08  7.89E-09  9.28E-10  2.75E-08  7.76E-09
 ene: -4.15E-01 -3.15E-01 -3.09E-01 -2.33E-01 -1.88E-01 -1.83E-01  1.54E-01  4.10E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1460E-01 -3.1473E-01 -3.0922E-01 -2.3289E-01 -1.8788E-01 -1.8309E-01
  1.5440E-01  4.0950E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  2.59E-08  2.59E-08  5.94E-09  3.73E-08  3.73E-08  2.70E-08  2.70E-08  7.31E-09
 ene: -3.43E-01 -3.43E-01 -3.29E-01 -2.15E-01 -2.15E-01  2.11E-02  2.11E-02  8.66E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4279E-01 -3.4279E-01 -3.2875E-01 -2.1547E-01 -2.1547E-01  2.1090E-02
  2.1090E-02  8.6621E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.26E-09  1.77E-09  5.02E-09  5.02E-09  1.44E-09  5.16E-09  6.88E-09  6.88E-09
 ene: -3.74E-01 -3.53E-01 -2.14E-01 -2.14E-01 -1.91E-01 -7.80E-02  1.76E-01  1.76E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7421E-01 -3.5350E-01 -2.1351E-01 -2.1351E-01 -1.9070E-01 -7.8015E-02
  1.7585E-01  1.7585E-01
 newocc : new Fermi energy is      -0.264728 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.984 0.984 0.697 0.000 0.000
 1.000 1.000 1.000 0.984 0.971 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.964 0.000 0.000
 1.000 1.000 1.000 0.990 0.437 0.336 0.000 0.000
 1.000 1.000 1.000 0.934 0.934 0.000 0.000 0.000
 1.000 1.000 0.852 0.852 0.520 0.000 0.000 0.000
  (2) spin down values
 1.000 0.997 0.997 0.008 0.008 0.002 0.000 0.000
 1.000 1.000 0.992 0.006 0.005 0.000 0.000 0.000
 1.000 0.948 0.920 0.920 0.207 0.003 0.000 0.000
 1.000 0.993 0.988 0.040 0.000 0.000 0.000 0.000
 1.000 1.000 0.998 0.007 0.007 0.000 0.000 0.000
 1.000 1.000 0.006 0.006 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3411E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2377E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5337E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5692E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9869E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3412E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8080E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0131E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2914E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8611E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9738E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7554E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.9425E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.3411E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2377E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5337E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5692E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9869E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3412E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8080E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0131E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2914E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8611E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9738E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7554E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.9425E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 17  -24.670791455363    -5.20E-06 2.17E-05 2.45E-03 1.974
 scprqt: <Vxc>= -5.1673363E-01 hartree
 nlinear, ilinear  1  0
 scfcge: actual    17-5-off 7.7385E-01 -2.467079145536E+01  1.9175E-03, end=1

 ITER STEP NUMBER    18
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 18
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.08E-09  3.34E-10  3.34E-10  4.93E-10  4.93E-10  2.74E-10  4.05E-10  1.80E-09
 ene: -4.84E-01 -3.86E-01 -3.86E-01 -3.06E-01 -3.06E-01 -2.73E-01  3.38E-01  3.38E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8407E-01 -3.8637E-01 -3.8637E-01 -3.0619E-01 -3.0619E-01 -2.7317E-01
  3.3751E-01  3.3751E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  4.27E-10  2.14E-10  9.43E-10  1.23E-10  4.97E-10  1.01E-09  5.39E-09  2.44E-07
 ene: -4.31E-01 -4.06E-01 -3.55E-01 -3.06E-01 -3.00E-01 -1.33E-01 -4.11E-03  2.46E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3065E-01 -4.0602E-01 -3.5517E-01 -3.0598E-01 -2.9983E-01 -1.3316E-01
 -4.1146E-03  2.4647E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  2.50E-09  1.87E-10  6.16E-11  6.30E-11  3.10E-10  9.38E-11  4.34E-10  4.17E-06
 ene: -5.60E-01 -3.63E-01 -3.56E-01 -3.56E-01 -3.37E-01 -2.98E-01  5.40E-01  5.94E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6022E-01 -3.6312E-01 -3.5621E-01 -3.5621E-01 -3.3711E-01 -2.9770E-01
  5.4044E-01  5.9437E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.36E-09  1.57E-10  2.38E-09  8.88E-10  2.32E-09  2.55E-10  2.87E-09  8.31E-10
 ene: -4.49E-01 -3.79E-01 -3.67E-01 -3.11E-01 -2.62E-01 -2.58E-01  1.17E-01  3.83E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4909E-01 -3.7882E-01 -3.6652E-01 -3.1108E-01 -2.6231E-01 -2.5802E-01
  1.1688E-01  3.8341E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  2.04E-09  2.04E-09  2.91E-10  7.14E-10  7.14E-10  1.87E-09  1.87E-09  1.88E-10
 ene: -4.03E-01 -4.03E-01 -3.88E-01 -2.91E-01 -2.91E-01 -2.02E-02 -2.02E-02  5.26E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0258E-01 -4.0258E-01 -3.8795E-01 -2.9138E-01 -2.9138E-01 -2.0221E-02
 -2.0221E-02  5.2608E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.56E-09  1.65E-11  7.82E-11  7.82E-11  1.79E-11  1.78E-09  2.57E-10  2.57E-10
 ene: -4.32E-01 -4.21E-01 -2.82E-01 -2.82E-01 -2.66E-01 -1.15E-01  1.51E-01  1.51E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3236E-01 -4.2110E-01 -2.8237E-01 -2.8237E-01 -2.6567E-01 -1.1525E-01
  1.5138E-01  1.5138E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  2.38E-09  1.51E-08  1.51E-08  3.58E-09  3.58E-09  4.62E-09  1.76E-08  1.92E-08
 ene: -4.66E-01 -3.24E-01 -3.24E-01 -2.17E-01 -2.17E-01 -2.04E-01  3.63E-01  3.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6641E-01 -3.2368E-01 -3.2368E-01 -2.1741E-01 -2.1741E-01 -2.0352E-01
  3.6264E-01  3.6264E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  2.30E-08  1.09E-08  1.57E-08  6.19E-11  3.85E-09  1.62E-08  3.40E-08  4.55E-05
 ene: -3.80E-01 -3.46E-01 -3.13E-01 -2.14E-01 -2.13E-01 -8.56E-02  4.01E-02  2.70E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7998E-01 -3.4650E-01 -3.1332E-01 -2.1392E-01 -2.1272E-01 -8.5589E-02
  4.0116E-02  2.7031E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.19E-09  2.67E-10  1.37E-09  2.08E-09  2.14E-08  2.06E-09  2.14E-08  1.78E-06
 ene: -5.46E-01 -2.94E-01 -2.89E-01 -2.89E-01 -2.52E-01 -2.07E-01  5.55E-01  6.17E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4575E-01 -2.9392E-01 -2.8937E-01 -2.8937E-01 -2.5167E-01 -2.0680E-01
  5.5509E-01  6.1699E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.87E-08  8.81E-09  2.54E-08  6.37E-09  1.65E-08  3.70E-09  2.41E-08  1.23E-08
 ene: -4.15E-01 -3.15E-01 -3.09E-01 -2.33E-01 -1.88E-01 -1.83E-01  1.54E-01  4.10E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1467E-01 -3.1492E-01 -3.0941E-01 -2.3317E-01 -1.8819E-01 -1.8334E-01
  1.5430E-01  4.0951E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  2.77E-08  2.77E-08  1.43E-08  6.30E-09  6.30E-09  2.52E-08  2.52E-08  1.43E-08
 ene: -3.43E-01 -3.43E-01 -3.29E-01 -2.16E-01 -2.16E-01  2.09E-02  2.09E-02  8.66E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4299E-01 -3.4299E-01 -3.2891E-01 -2.1574E-01 -2.1574E-01  2.0939E-02
  2.0939E-02  8.6591E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  2.19E-08  7.44E-10  1.29E-08  1.29E-08  4.70E-11  2.21E-08  1.30E-08  1.30E-08
 ene: -3.74E-01 -3.54E-01 -2.14E-01 -2.14E-01 -1.91E-01 -7.81E-02  1.76E-01  1.76E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7441E-01 -3.5374E-01 -2.1373E-01 -2.1373E-01 -1.9096E-01 -7.8109E-02
  1.7584E-01  1.7584E-01
 newocc : new Fermi energy is      -0.264874 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.984 0.984 0.696 0.000 0.000
 1.000 1.000 1.000 0.984 0.971 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.964 0.000 0.000
 1.000 1.000 1.000 0.990 0.436 0.335 0.000 0.000
 1.000 1.000 1.000 0.934 0.934 0.000 0.000 0.000
 1.000 1.000 0.852 0.852 0.520 0.000 0.000 0.000
  (2) spin down values
 1.000 0.997 0.997 0.009 0.009 0.002 0.000 0.000
 1.000 1.000 0.992 0.006 0.005 0.000 0.000 0.000
 1.000 0.948 0.921 0.921 0.211 0.003 0.000 0.000
 1.000 0.993 0.988 0.040 0.000 0.000 0.000 0.000
 1.000 1.000 0.998 0.007 0.007 0.000 0.000 0.000
 1.000 1.000 0.006 0.006 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3420E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2375E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5328E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5660E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9861E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3423E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8092E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0139E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2871E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8464E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9723E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7455E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.9037E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.3420E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2375E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5328E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5660E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9861E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3423E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8092E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0139E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2871E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8464E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9723E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7455E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.9037E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 18  -24.670792278667    -8.23E-07 4.55E-05 4.07E-04 1.972
 scprqt: <Vxc>= -5.1671612E-01 hartree
 nlinear, ilinear  1  0
  compute new search direction
 scfcge: actual    18-5-off 7.7385E-01 -2.467079227867E+01  2.6717E-04, end=2

 ITER STEP NUMBER    19
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 19
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.24E-10  5.52E-11  5.52E-11  5.46E-11  5.46E-11  2.59E-11  3.86E-11  4.78E-09
 ene: -4.84E-01 -3.86E-01 -3.86E-01 -3.06E-01 -3.06E-01 -2.73E-01  3.37E-01  3.37E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8408E-01 -3.8638E-01 -3.8638E-01 -3.0618E-01 -3.0618E-01 -2.7318E-01
  3.3748E-01  3.3748E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  5.08E-11  3.81E-11  5.20E-11  2.16E-11  9.12E-11  5.57E-11  7.47E-10  9.67E-08
 ene: -4.31E-01 -4.06E-01 -3.55E-01 -3.06E-01 -3.00E-01 -1.33E-01 -4.12E-03  2.46E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3066E-01 -4.0603E-01 -3.5518E-01 -3.0597E-01 -2.9983E-01 -1.3318E-01
 -4.1154E-03  2.4644E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  3.35E-10  3.09E-11  2.39E-11  2.45E-11  2.60E-11  1.43E-11  3.87E-11  9.71E-07
 ene: -5.60E-01 -3.63E-01 -3.56E-01 -3.56E-01 -3.37E-01 -2.98E-01  5.40E-01  5.94E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6023E-01 -3.6312E-01 -3.5621E-01 -3.5621E-01 -3.3710E-01 -2.9769E-01
  5.4037E-01  5.9437E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.58E-10  3.31E-11  2.20E-10  1.55E-10  2.21E-10  3.77E-11  3.57E-10  3.14E-10
 ene: -4.49E-01 -3.79E-01 -3.67E-01 -3.11E-01 -2.62E-01 -2.58E-01  1.17E-01  3.83E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4910E-01 -3.7883E-01 -3.6652E-01 -3.1107E-01 -2.6231E-01 -2.5803E-01
  1.1687E-01  3.8341E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.77E-10  1.77E-10  8.41E-11  1.16E-10  1.16E-10  1.80E-10  1.80E-10  1.72E-10
 ene: -4.03E-01 -4.03E-01 -3.88E-01 -2.91E-01 -2.91E-01 -2.02E-02 -2.02E-02  5.26E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0258E-01 -4.0258E-01 -3.8796E-01 -2.9138E-01 -2.9138E-01 -2.0238E-02
 -2.0238E-02  5.2623E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.36E-10  4.28E-12  3.31E-11  3.31E-11  3.90E-12  1.69E-10  5.61E-11  5.61E-11
 ene: -4.32E-01 -4.21E-01 -2.82E-01 -2.82E-01 -2.66E-01 -1.15E-01  1.51E-01  1.51E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3235E-01 -4.2110E-01 -2.8238E-01 -2.8238E-01 -2.6568E-01 -1.1525E-01
  1.5138E-01  1.5138E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  5.07E-10  2.93E-09  2.93E-09  6.07E-10  6.07E-10  1.01E-09  3.41E-09  7.47E-09
 ene: -4.66E-01 -3.24E-01 -3.24E-01 -2.18E-01 -2.18E-01 -2.04E-01  3.63E-01  3.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6636E-01 -3.2372E-01 -3.2372E-01 -2.1751E-01 -2.1751E-01 -2.0358E-01
  3.6264E-01  3.6264E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  4.39E-09  2.16E-09  3.29E-09  1.92E-11  7.30E-10  3.37E-09  5.79E-09  2.06E-05
 ene: -3.80E-01 -3.47E-01 -3.13E-01 -2.14E-01 -2.13E-01 -8.56E-02  4.01E-02  2.70E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7999E-01 -3.4652E-01 -3.1331E-01 -2.1402E-01 -2.1281E-01 -8.5620E-02
  4.0112E-02  2.7021E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.72E-10  3.85E-11  2.39E-10  3.62E-10  3.88E-09  3.81E-10  3.89E-09  1.52E-06
 ene: -5.46E-01 -2.94E-01 -2.89E-01 -2.89E-01 -2.52E-01 -2.07E-01  5.55E-01  6.17E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4570E-01 -2.9397E-01 -2.8941E-01 -2.8941E-01 -2.5176E-01 -2.0690E-01
  5.5509E-01  6.1703E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  3.45E-09  1.67E-09  4.76E-09  1.07E-09  2.97E-09  7.31E-10  4.50E-09  2.42E-09
 ene: -4.15E-01 -3.15E-01 -3.09E-01 -2.33E-01 -1.88E-01 -1.83E-01  1.54E-01  4.10E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1464E-01 -3.1495E-01 -3.0943E-01 -2.3324E-01 -1.8827E-01 -1.8340E-01
  1.5430E-01  4.0956E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  5.12E-09  5.12E-09  2.75E-09  1.02E-09  1.02E-09  4.82E-09  4.82E-09  2.74E-09
 ene: -3.43E-01 -3.43E-01 -3.29E-01 -2.16E-01 -2.16E-01  2.09E-02  2.09E-02  8.66E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4302E-01 -3.4302E-01 -3.2894E-01 -2.1581E-01 -2.1581E-01  2.0924E-02
  2.0924E-02  8.6625E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  3.98E-09  7.98E-11  2.47E-09  2.47E-09  1.32E-11  4.02E-09  2.48E-09  2.48E-09
 ene: -3.74E-01 -3.54E-01 -2.14E-01 -2.14E-01 -1.91E-01 -7.81E-02  1.76E-01  1.76E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7444E-01 -3.5380E-01 -2.1377E-01 -2.1377E-01 -1.9102E-01 -7.8099E-02
  1.7589E-01  1.7589E-01
 newocc : new Fermi energy is      -0.264889 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.984 0.984 0.696 0.000 0.000
 1.000 1.000 1.000 0.984 0.971 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.964 0.000 0.000
 1.000 1.000 1.000 0.990 0.436 0.335 0.000 0.000
 1.000 1.000 1.000 0.934 0.934 0.000 0.000 0.000
 1.000 1.000 0.852 0.852 0.520 0.000 0.000 0.000
  (2) spin down values
 1.000 0.997 0.997 0.009 0.009 0.002 0.000 0.000
 1.000 1.000 0.992 0.006 0.005 0.000 0.000 0.000
 1.000 0.948 0.921 0.921 0.212 0.003 0.000 0.000
 1.000 0.993 0.989 0.041 0.000 0.000 0.000 0.000
 1.000 1.000 0.998 0.007 0.007 0.000 0.000 0.000
 1.000 1.000 0.006 0.006 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3425E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2375E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5324E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5651E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9858E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3429E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8097E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0142E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2854E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8405E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9716E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7414E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8883E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.3425E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2375E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5324E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5651E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9858E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3429E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8097E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0142E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2854E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8405E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9716E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7414E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8883E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 19  -24.670792335357    -5.67E-08 2.06E-05 3.57E-04 1.972
 scprqt: <Vxc>= -5.1670722E-01 hartree
 findmin : lambda_predict   1.0893E+00 etotal_predict  -2.4670792336E+01
 scfcge: actual    19-5-1   1.1051E+00 -2.467079233536E+01  2.0789E-04
 scfcge: predict            1.0893E+00 suff. close => next line, ilinear= 1
 scfcge:
 scfcge: start     19-6-0   0.0000E+00 -2.467079233536E+01  2.0789E-04

 ITER STEP NUMBER    20
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 20
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  5.81E-09  1.37E-08  1.37E-08  1.46E-09  1.46E-09  6.33E-09  1.52E-08  1.56E-08
 ene: -4.84E-01 -3.86E-01 -3.86E-01 -3.06E-01 -3.06E-01 -2.73E-01  3.37E-01  3.37E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8409E-01 -3.8617E-01 -3.8617E-01 -3.0591E-01 -3.0591E-01 -2.7295E-01
  3.3749E-01  3.3749E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.91E-08  1.41E-08  2.44E-08  7.73E-11  6.79E-10  2.44E-08  1.91E-08  1.91E-06
 ene: -4.31E-01 -4.06E-01 -3.55E-01 -3.06E-01 -3.00E-01 -1.33E-01 -4.01E-03  2.46E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3051E-01 -4.0583E-01 -3.5505E-01 -3.0569E-01 -2.9955E-01 -1.3308E-01
 -4.0131E-03  2.4645E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  8.61E-10  1.06E-11  1.79E-10  2.81E-10  1.34E-08  1.62E-09  1.33E-08  2.79E-06
 ene: -5.60E-01 -3.63E-01 -3.56E-01 -3.56E-01 -3.37E-01 -2.97E-01  5.40E-01  5.94E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6026E-01 -3.6288E-01 -3.5598E-01 -3.5598E-01 -3.3684E-01 -2.9741E-01
  5.4034E-01  5.9437E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.92E-08  5.94E-09  2.12E-08  2.48E-09  1.98E-08  1.75E-09  1.81E-08  7.88E-09
 ene: -4.49E-01 -3.79E-01 -3.66E-01 -3.11E-01 -2.62E-01 -2.58E-01  1.17E-01  3.83E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4902E-01 -3.7861E-01 -3.6636E-01 -3.1083E-01 -2.6212E-01 -2.5777E-01
  1.1694E-01  3.8344E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  2.06E-08  2.06E-08  1.03E-08  3.39E-09  3.39E-09  2.23E-08  2.23E-08  1.04E-08
 ene: -4.02E-01 -4.02E-01 -3.88E-01 -2.91E-01 -2.91E-01 -2.02E-02 -2.02E-02  5.27E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0241E-01 -4.0241E-01 -3.8776E-01 -2.9113E-01 -2.9113E-01 -2.0162E-02
 -2.0162E-02  5.2682E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.49E-08  5.48E-11  8.19E-09  8.19E-09  6.15E-11  1.48E-08  8.19E-09  8.19E-09
 ene: -4.32E-01 -4.21E-01 -2.82E-01 -2.82E-01 -2.65E-01 -1.15E-01  1.51E-01  1.51E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3219E-01 -4.2091E-01 -2.8214E-01 -2.8214E-01 -2.6542E-01 -1.1520E-01
  1.5140E-01  1.5140E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  7.20E-10  2.73E-09  2.73E-09  3.28E-10  3.28E-10  9.48E-10  2.90E-09  3.03E-09
 ene: -4.66E-01 -3.24E-01 -3.24E-01 -2.17E-01 -2.17E-01 -2.03E-01  3.63E-01  3.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6637E-01 -3.2363E-01 -3.2363E-01 -2.1741E-01 -2.1741E-01 -2.0346E-01
  3.6266E-01  3.6266E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  3.71E-09  2.15E-09  4.39E-09  2.29E-11  1.28E-10  4.39E-09  3.58E-09  5.29E-05
 ene: -3.80E-01 -3.46E-01 -3.13E-01 -2.14E-01 -2.13E-01 -8.55E-02  4.02E-02  2.70E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7993E-01 -3.4643E-01 -3.1327E-01 -2.1392E-01 -2.1271E-01 -8.5548E-02
  4.0167E-02  2.7009E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  8.08E-11  6.58E-12  7.57E-11  1.56E-10  2.21E-09  2.73E-10  2.21E-09  1.70E-06
 ene: -5.46E-01 -2.94E-01 -2.89E-01 -2.89E-01 -2.52E-01 -2.07E-01  5.55E-01  6.17E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4570E-01 -2.9386E-01 -2.8930E-01 -2.8930E-01 -2.5167E-01 -2.0680E-01
  5.5509E-01  6.1702E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  2.31E-09  1.19E-09  3.38E-09  5.61E-10  1.28E-09  3.65E-10  3.33E-09  1.75E-09
 ene: -4.15E-01 -3.15E-01 -3.09E-01 -2.33E-01 -1.88E-01 -1.83E-01  1.54E-01  4.10E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1462E-01 -3.1486E-01 -3.0938E-01 -2.3314E-01 -1.8819E-01 -1.8328E-01
  1.5434E-01  4.0958E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  3.16E-09  3.16E-09  2.20E-09  5.87E-10  5.87E-10  3.67E-09  3.67E-09  2.19E-09
 ene: -3.43E-01 -3.43E-01 -3.29E-01 -2.16E-01 -2.16E-01  2.10E-02  2.10E-02  8.67E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4297E-01 -3.4297E-01 -3.2885E-01 -2.1570E-01 -2.1570E-01  2.0971E-02
  2.0971E-02  8.6658E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.83E-09  6.00E-11  1.80E-09  1.80E-09  6.11E-12  1.84E-09  1.80E-09  1.80E-09
 ene: -3.74E-01 -3.54E-01 -2.14E-01 -2.14E-01 -1.91E-01 -7.81E-02  1.76E-01  1.76E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7439E-01 -3.5374E-01 -2.1367E-01 -2.1367E-01 -1.9090E-01 -7.8067E-02
  1.7591E-01  1.7591E-01
 newocc : new Fermi energy is      -0.264682 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.984 0.984 0.696 0.000 0.000
 1.000 1.000 1.000 0.984 0.970 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.963 0.000 0.000
 1.000 1.000 1.000 0.990 0.436 0.334 0.000 0.000
 1.000 1.000 1.000 0.934 0.934 0.000 0.000 0.000
 1.000 1.000 0.851 0.851 0.518 0.000 0.000 0.000
  (2) spin down values
 1.000 0.997 0.997 0.009 0.009 0.002 0.000 0.000
 1.000 1.000 0.992 0.006 0.006 0.000 0.000 0.000
 1.000 0.949 0.921 0.921 0.214 0.003 0.000 0.000
 1.000 0.993 0.989 0.041 0.000 0.000 0.000 0.000
 1.000 1.000 0.998 0.007 0.007 0.000 0.000 0.000
 1.000 1.000 0.006 0.006 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3399E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2373E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5309E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5641E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9851E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3429E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8091E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0149E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2833E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8324E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9701E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7388E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8637E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.3399E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2373E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5309E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5641E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9851E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3429E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8091E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0149E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2833E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8324E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9701E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7388E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8637E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 20  -24.670792655508    -3.20E-07 5.29E-05 1.47E-04 1.970
 scprqt: <Vxc>= -5.1674442E-01 hartree
 nlinear, ilinear  1  1
  compute new search direction
  energy CG update : after 2D interpolation,
     computation in the next plane

 scfcge: actual    20-6-off 8.2120E-01 -2.467079265551E+01  8.7292E-05, end=4
 scfcge:

 ITER STEP NUMBER    21
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 21
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  8.40E-11  9.16E-11  9.16E-11  6.22E-11  6.22E-11  4.96E-11  1.23E-10  5.32E-10
 ene: -4.84E-01 -3.86E-01 -3.86E-01 -3.06E-01 -3.06E-01 -2.73E-01  3.37E-01  3.37E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8414E-01 -3.8620E-01 -3.8620E-01 -3.0592E-01 -3.0592E-01 -2.7298E-01
  3.3744E-01  3.3744E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.60E-10  7.74E-11  1.92E-10  2.98E-12  8.31E-11  2.00E-10  2.86E-10  2.83E-07
 ene: -4.31E-01 -4.06E-01 -3.55E-01 -3.06E-01 -3.00E-01 -1.33E-01 -4.05E-03  2.46E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3054E-01 -4.0586E-01 -3.5509E-01 -3.0570E-01 -2.9957E-01 -1.3312E-01
 -4.0481E-03  2.4639E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.21E-10  5.82E-12  3.36E-12  3.44E-12  1.53E-10  2.41E-11  1.64E-10  6.96E-07
 ene: -5.60E-01 -3.63E-01 -3.56E-01 -3.56E-01 -3.37E-01 -2.97E-01  5.40E-01  5.94E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6031E-01 -3.6291E-01 -3.5601E-01 -3.5601E-01 -3.3685E-01 -2.9742E-01
  5.4026E-01  5.9433E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  2.23E-10  1.36E-11  4.46E-10  1.17E-10  4.33E-10  2.57E-12  2.18E-10  4.78E-11
 ene: -4.49E-01 -3.79E-01 -3.66E-01 -3.11E-01 -2.62E-01 -2.58E-01  1.17E-01  3.83E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4906E-01 -3.7864E-01 -3.6638E-01 -3.1084E-01 -2.6214E-01 -2.5780E-01
  1.1690E-01  3.8340E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  4.13E-10  4.13E-10  1.61E-11  7.93E-11  7.93E-11  3.41E-10  3.41E-10  1.90E-11
 ene: -4.02E-01 -4.02E-01 -3.88E-01 -2.91E-01 -2.91E-01 -2.02E-02 -2.02E-02  5.27E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0243E-01 -4.0243E-01 -3.8779E-01 -2.9115E-01 -2.9115E-01 -2.0205E-02
 -2.0205E-02  5.2651E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  3.20E-10  2.12E-12  2.04E-11  2.04E-11  6.36E-12  3.25E-10  2.85E-11  2.85E-11
 ene: -4.32E-01 -4.21E-01 -2.82E-01 -2.82E-01 -2.65E-01 -1.15E-01  1.51E-01  1.51E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3222E-01 -4.2093E-01 -2.8217E-01 -2.8217E-01 -2.6545E-01 -1.1524E-01
  1.5136E-01  1.5136E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.74E-09  7.69E-09  7.69E-09  1.03E-09  1.03E-09  2.37E-09  8.67E-09  8.75E-09
 ene: -4.66E-01 -3.24E-01 -3.24E-01 -2.18E-01 -2.18E-01 -2.04E-01  3.63E-01  3.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6638E-01 -3.2379E-01 -3.2379E-01 -2.1763E-01 -2.1763E-01 -2.0366E-01
  3.6260E-01  3.6260E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.09E-08  5.26E-09  1.12E-08  7.85E-11  2.99E-10  1.12E-08  1.12E-08  2.34E-05
 ene: -3.80E-01 -3.47E-01 -3.13E-01 -2.14E-01 -2.13E-01 -8.57E-02  4.01E-02  2.70E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8004E-01 -3.4659E-01 -3.1335E-01 -2.1415E-01 -2.1293E-01 -8.5686E-02
  4.0060E-02  2.6989E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.93E-10  1.08E-11  2.69E-10  5.07E-10  7.77E-09  7.81E-10  7.77E-09  1.36E-06
 ene: -5.46E-01 -2.94E-01 -2.89E-01 -2.89E-01 -2.52E-01 -2.07E-01  5.55E-01  6.17E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4571E-01 -2.9405E-01 -2.8948E-01 -2.8948E-01 -2.5188E-01 -2.0703E-01
  5.5506E-01  6.1699E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  7.64E-09  3.75E-09  1.13E-08  1.27E-09  5.71E-09  1.30E-09  1.04E-08  5.00E-09
 ene: -4.15E-01 -3.15E-01 -3.10E-01 -2.33E-01 -1.88E-01 -1.83E-01  1.54E-01  4.10E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1468E-01 -3.1502E-01 -3.0950E-01 -2.3334E-01 -1.8838E-01 -1.8349E-01
  1.5426E-01  4.0955E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.15E-08  1.15E-08  6.52E-09  1.46E-09  1.46E-09  1.20E-08  1.20E-08  6.51E-09
 ene: -3.43E-01 -3.43E-01 -3.29E-01 -2.16E-01 -2.16E-01  2.09E-02  2.09E-02  8.66E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4310E-01 -3.4310E-01 -3.2900E-01 -2.1590E-01 -2.1590E-01  2.0869E-02
  2.0869E-02  8.6595E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  8.05E-09  4.91E-11  5.80E-09  5.80E-09  7.53E-11  8.14E-09  5.80E-09  5.80E-09
 ene: -3.75E-01 -3.54E-01 -2.14E-01 -2.14E-01 -1.91E-01 -7.81E-02  1.76E-01  1.76E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7451E-01 -3.5389E-01 -2.1385E-01 -2.1385E-01 -1.9111E-01 -7.8142E-02
  1.7587E-01  1.7587E-01
 newocc : new Fermi energy is      -0.264738 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.984 0.984 0.695 0.000 0.000
 1.000 1.000 1.000 0.984 0.970 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.963 0.000 0.000
 1.000 1.000 1.000 0.990 0.436 0.333 0.000 0.000
 1.000 1.000 1.000 0.933 0.933 0.000 0.000 0.000
 1.000 1.000 0.851 0.851 0.518 0.000 0.000 0.000
  (2) spin down values
 1.000 0.997 0.997 0.009 0.009 0.002 0.000 0.000
 1.000 1.000 0.992 0.006 0.006 0.000 0.000 0.000
 1.000 0.949 0.922 0.922 0.217 0.003 0.000 0.000
 1.000 0.993 0.989 0.041 0.000 0.000 0.000 0.000
 1.000 1.000 0.998 0.008 0.008 0.000 0.000 0.000
 1.000 1.000 0.006 0.006 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3403E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2373E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5300E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5631E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9842E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3442E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8096E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0158E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2803E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8232E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9684E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7323E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8400E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.3403E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2373E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5300E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5631E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9842E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3442E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8096E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0158E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2803E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8232E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9684E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7323E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8400E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 21  -24.670792849602    -1.94E-07 2.34E-05 2.17E-05 1.968
 scprqt: <Vxc>= -5.1673281E-01 hartree
 nlinear, ilinear  1  0
  compute new search direction
 scfcge: actual    21-7-off 8.2120E-01 -2.467079284960E+01  1.6838E-05, end=2

 ITER STEP NUMBER    22
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 22
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  4.83E-11  1.47E-10  1.47E-10  1.10E-11  1.10E-11  6.13E-11  1.58E-10  4.56E-10
 ene: -4.84E-01 -3.86E-01 -3.86E-01 -3.06E-01 -3.06E-01 -2.73E-01  3.37E-01  3.37E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8411E-01 -3.8615E-01 -3.8615E-01 -3.0587E-01 -3.0587E-01 -2.7293E-01
  3.3747E-01  3.3747E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  2.05E-10  1.41E-10  1.61E-10  8.95E-12  2.26E-11  1.62E-10  3.73E-10  6.09E-06
 ene: -4.31E-01 -4.06E-01 -3.55E-01 -3.06E-01 -3.00E-01 -1.33E-01 -4.02E-03  2.46E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3050E-01 -4.0582E-01 -3.5506E-01 -3.0565E-01 -2.9952E-01 -1.3308E-01
 -4.0163E-03  2.4641E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  4.28E-11  8.77E-12  8.21E-12  9.53E-12  1.52E-10  1.67E-11  1.44E-10  2.11E-06
 ene: -5.60E-01 -3.63E-01 -3.56E-01 -3.56E-01 -3.37E-01 -2.97E-01  5.40E-01  5.94E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6028E-01 -3.6286E-01 -3.5597E-01 -3.5597E-01 -3.3680E-01 -2.9737E-01
  5.4031E-01  5.9434E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  2.01E-10  8.92E-11  1.19E-10  5.80E-11  1.23E-10  4.55E-11  2.16E-10  1.50E-10
 ene: -4.49E-01 -3.79E-01 -3.66E-01 -3.11E-01 -2.62E-01 -2.58E-01  1.17E-01  3.83E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4902E-01 -3.7860E-01 -3.6634E-01 -3.1080E-01 -2.6210E-01 -2.5775E-01
  1.1693E-01  3.8343E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.30E-10  1.30E-10  1.65E-10  6.50E-11  6.50E-11  1.58E-10  1.58E-10  1.64E-10
 ene: -4.02E-01 -4.02E-01 -3.88E-01 -2.91E-01 -2.91E-01 -2.02E-02 -2.02E-02  5.27E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0239E-01 -4.0239E-01 -3.8775E-01 -2.9111E-01 -2.9111E-01 -2.0168E-02
 -2.0168E-02  5.2672E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  8.97E-11  5.16E-13  1.30E-10  1.30E-10  1.87E-12  9.30E-11  1.22E-10  1.22E-10
 ene: -4.32E-01 -4.21E-01 -2.82E-01 -2.82E-01 -2.65E-01 -1.15E-01  1.51E-01  1.51E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3218E-01 -4.2088E-01 -2.8212E-01 -2.8212E-01 -2.6540E-01 -1.1521E-01
  1.5138E-01  1.5138E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.68E-10  3.40E-10  3.40E-10  5.18E-11  5.18E-11  1.46E-10  3.18E-10  3.73E-10
 ene: -4.66E-01 -3.24E-01 -3.24E-01 -2.18E-01 -2.18E-01 -2.04E-01  3.63E-01  3.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6637E-01 -3.2382E-01 -3.2382E-01 -2.1765E-01 -2.1765E-01 -2.0370E-01
  3.6261E-01  3.6261E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  4.89E-10  2.51E-10  7.25E-10  9.15E-12  7.11E-11  7.21E-10  4.85E-10  6.81E-05
 ene: -3.80E-01 -3.47E-01 -3.13E-01 -2.14E-01 -2.13E-01 -8.57E-02  4.00E-02  2.70E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8006E-01 -3.4662E-01 -3.1337E-01 -2.1417E-01 -2.1296E-01 -8.5705E-02
  4.0041E-02  2.6973E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  7.88E-11  9.53E-12  4.84E-12  9.34E-12  1.17E-10  2.44E-11  1.20E-10  1.55E-06
 ene: -5.46E-01 -2.94E-01 -2.90E-01 -2.90E-01 -2.52E-01 -2.07E-01  5.55E-01  6.17E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4570E-01 -2.9408E-01 -2.8952E-01 -2.8952E-01 -2.5190E-01 -2.0705E-01
  5.5509E-01  6.1699E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  2.98E-10  1.03E-10  4.58E-10  1.55E-10  1.12E-10  1.76E-11  4.05E-10  1.62E-10
 ene: -4.15E-01 -3.15E-01 -3.10E-01 -2.33E-01 -1.88E-01 -1.84E-01  1.54E-01  4.10E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1468E-01 -3.1506E-01 -3.0951E-01 -2.3337E-01 -1.8840E-01 -1.8353E-01
  1.5425E-01  4.0953E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  3.71E-10  3.71E-10  1.92E-10  1.31E-10  1.31E-10  4.68E-10  4.68E-10  1.95E-10
 ene: -3.43E-01 -3.43E-01 -3.29E-01 -2.16E-01 -2.16E-01  2.09E-02  2.09E-02  8.66E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4310E-01 -3.4310E-01 -3.2903E-01 -2.1594E-01 -2.1594E-01  2.0862E-02
  2.0862E-02  8.6576E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.39E-10  6.51E-12  1.70E-10  1.70E-10  1.16E-12  1.54E-10  1.76E-10  1.76E-10
 ene: -3.75E-01 -3.54E-01 -2.14E-01 -2.14E-01 -1.91E-01 -7.81E-02  1.76E-01  1.76E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7452E-01 -3.5390E-01 -2.1389E-01 -2.1389E-01 -1.9115E-01 -7.8150E-02
  1.7586E-01  1.7586E-01
 newocc : new Fermi energy is      -0.264705 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.984 0.984 0.695 0.000 0.000
 1.000 1.000 1.000 0.984 0.970 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.963 0.000 0.000
 1.000 1.000 1.000 0.990 0.435 0.333 0.000 0.000
 1.000 1.000 1.000 0.933 0.933 0.000 0.000 0.000
 1.000 1.000 0.851 0.851 0.517 0.000 0.000 0.000
  (2) spin down values
 1.000 0.997 0.997 0.009 0.009 0.002 0.000 0.000
 1.000 1.000 0.992 0.006 0.006 0.000 0.000 0.000
 1.000 0.950 0.923 0.923 0.217 0.003 0.000 0.000
 1.000 0.994 0.989 0.042 0.000 0.000 0.000 0.000
 1.000 1.000 0.998 0.008 0.008 0.000 0.000 0.000
 1.000 1.000 0.006 0.006 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3401E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2372E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5296E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5630E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9838E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3448E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8095E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0162E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2795E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8209E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9676E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7309E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8343E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.3401E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2372E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5296E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5630E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9838E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3448E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8095E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0162E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2795E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8209E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9676E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7309E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8343E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 22  -24.670792866334    -1.67E-08 6.81E-05 4.51E-06 1.968
 scprqt: <Vxc>= -5.1673327E-01 hartree
 findmin : lambda_predict   1.3698E+00 etotal_predict  -2.4670792866E+01
 scfcge: actual    22-7-1   1.3680E+00 -2.467079286633E+01  3.7286E-06
 scfcge: predict            1.3698E+00 suff. close => next line, ilinear= 1
 scfcge:
 scfcge: start     22-8-0   0.0000E+00 -2.467079286633E+01  3.7286E-06

 ITER STEP NUMBER    23
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 23
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  2.20E-12  1.23E-11  1.23E-11  7.15E-12  7.15E-12  1.81E-12  1.37E-11  2.23E-10
 ene: -4.84E-01 -3.86E-01 -3.86E-01 -3.06E-01 -3.06E-01 -2.73E-01  3.37E-01  3.37E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8411E-01 -3.8616E-01 -3.8616E-01 -3.0588E-01 -3.0588E-01 -2.7294E-01
  3.3747E-01  3.3747E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  2.37E-11  7.06E-12  7.44E-12  1.69E-12  1.14E-11  7.28E-12  2.51E-11  1.05E-06
 ene: -4.31E-01 -4.06E-01 -3.55E-01 -3.06E-01 -3.00E-01 -1.33E-01 -4.02E-03  2.46E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3050E-01 -4.0582E-01 -3.5506E-01 -3.0566E-01 -2.9953E-01 -1.3308E-01
 -4.0181E-03  2.4637E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  3.13E-12  2.10E-12  1.30E-12  1.35E-12  2.78E-11  2.54E-12  2.72E-11  4.97E-07
 ene: -5.60E-01 -3.63E-01 -3.56E-01 -3.56E-01 -3.37E-01 -2.97E-01  5.40E-01  5.94E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6028E-01 -3.6287E-01 -3.5597E-01 -3.5597E-01 -3.3681E-01 -2.9739E-01
  5.4030E-01  5.9434E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  2.64E-11  5.17E-12  3.14E-11  1.52E-11  3.31E-11  2.94E-12  1.73E-11  1.65E-11
 ene: -4.49E-01 -3.79E-01 -3.66E-01 -3.11E-01 -2.62E-01 -2.58E-01  1.17E-01  3.83E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4903E-01 -3.7860E-01 -3.6635E-01 -3.1080E-01 -2.6211E-01 -2.5775E-01
  1.1693E-01  3.8343E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  3.18E-11  3.18E-11  7.97E-12  1.12E-11  1.12E-11  2.26E-11  2.26E-11  7.96E-12
 ene: -4.02E-01 -4.02E-01 -3.88E-01 -2.91E-01 -2.91E-01 -2.02E-02 -2.02E-02  5.27E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0240E-01 -4.0240E-01 -3.8775E-01 -2.9111E-01 -2.9111E-01 -2.0172E-02
 -2.0172E-02  5.2673E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  2.47E-11  1.26E-13  7.27E-12  7.27E-12  2.43E-13  2.48E-11  6.24E-12  6.24E-12
 ene: -4.32E-01 -4.21E-01 -2.82E-01 -2.82E-01 -2.65E-01 -1.15E-01  1.51E-01  1.51E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3219E-01 -4.2089E-01 -2.8212E-01 -2.8212E-01 -2.6540E-01 -1.1521E-01
  1.5138E-01  1.5138E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  6.12E-12  2.76E-11  2.76E-11  7.51E-12  7.51E-12  1.06E-11  3.41E-11  1.86E-10
 ene: -4.66E-01 -3.24E-01 -3.24E-01 -2.18E-01 -2.18E-01 -2.04E-01  3.63E-01  3.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6637E-01 -3.2383E-01 -3.2383E-01 -2.1767E-01 -2.1767E-01 -2.0371E-01
  3.6261E-01  3.6261E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  3.96E-11  1.75E-11  3.50E-11  1.57E-12  3.26E-12  3.58E-11  4.06E-11  2.83E-05
 ene: -3.80E-01 -3.47E-01 -3.13E-01 -2.14E-01 -2.13E-01 -8.57E-02  4.00E-02  2.70E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8007E-01 -3.4663E-01 -3.1337E-01 -2.1419E-01 -2.1297E-01 -8.5713E-02
  4.0035E-02  2.6951E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.36E-12  1.90E-12  1.87E-12  2.54E-12  4.61E-11  6.32E-12  4.69E-11  1.20E-06
 ene: -5.46E-01 -2.94E-01 -2.90E-01 -2.90E-01 -2.52E-01 -2.07E-01  5.55E-01  6.17E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4570E-01 -2.9410E-01 -2.8953E-01 -2.8953E-01 -2.5191E-01 -2.0706E-01
  5.5508E-01  6.1698E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  2.69E-11  1.18E-11  3.83E-11  7.88E-12  2.05E-11  4.33E-12  3.66E-11  5.43E-11
 ene: -4.15E-01 -3.15E-01 -3.10E-01 -2.33E-01 -1.88E-01 -1.84E-01  1.54E-01  4.10E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1468E-01 -3.1507E-01 -3.0952E-01 -2.3338E-01 -1.8841E-01 -1.8354E-01
  1.5424E-01  4.0953E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  4.17E-11  4.17E-11  2.29E-11  3.74E-12  3.74E-12  4.11E-11  4.11E-11  2.28E-11
 ene: -3.43E-01 -3.43E-01 -3.29E-01 -2.16E-01 -2.16E-01  2.09E-02  2.09E-02  8.66E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4311E-01 -3.4311E-01 -3.2904E-01 -2.1595E-01 -2.1595E-01  2.0855E-02
  2.0855E-02  8.6574E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  2.91E-11  6.14E-14  1.68E-11  1.68E-11  3.21E-13  2.94E-11  1.60E-11  1.60E-11
 ene: -3.75E-01 -3.54E-01 -2.14E-01 -2.14E-01 -1.91E-01 -7.82E-02  1.76E-01  1.76E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7453E-01 -3.5391E-01 -2.1390E-01 -2.1390E-01 -1.9116E-01 -7.8155E-02
  1.7586E-01  1.7586E-01
 newocc : new Fermi energy is      -0.264712 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.984 0.984 0.695 0.000 0.000
 1.000 1.000 1.000 0.984 0.970 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.963 0.000 0.000
 1.000 1.000 1.000 0.990 0.435 0.333 0.000 0.000
 1.000 1.000 1.000 0.933 0.933 0.000 0.000 0.000
 1.000 1.000 0.851 0.851 0.517 0.000 0.000 0.000
  (2) spin down values
 1.000 0.997 0.997 0.009 0.009 0.002 0.000 0.000
 1.000 1.000 0.992 0.006 0.006 0.000 0.000 0.000
 1.000 0.950 0.923 0.923 0.217 0.003 0.000 0.000
 1.000 0.994 0.989 0.042 0.000 0.000 0.000 0.000
 1.000 1.000 0.998 0.008 0.008 0.000 0.000 0.000
 1.000 1.000 0.006 0.006 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3402E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2373E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5297E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5630E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9838E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3448E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8096E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0162E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2796E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8207E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9675E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7307E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8339E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.3402E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2373E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5297E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5630E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9838E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3448E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8096E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0162E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2796E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8207E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9675E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7307E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8339E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 23  -24.670792867324    -9.90E-10 2.83E-05 6.20E-07 1.968
 scprqt: <Vxc>= -5.1673171E-01 hartree
 nlinear, ilinear  1  1
  compute new search direction
  energy CG update : after 2D interpolation,
     computation in the next plane

 scfcge: actual    23-8-off 8.7529E-01 -2.467079286732E+01  3.7825E-07, end=4
 scfcge:

 ITER STEP NUMBER    24
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 24
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  5.42E-12  1.17E-11  1.17E-11  9.84E-13  9.84E-13  6.03E-12  1.23E-11  9.29E-11
 ene: -4.84E-01 -3.86E-01 -3.86E-01 -3.06E-01 -3.06E-01 -2.73E-01  3.37E-01  3.37E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8411E-01 -3.8615E-01 -3.8615E-01 -3.0587E-01 -3.0587E-01 -2.7293E-01
  3.3747E-01  3.3747E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.58E-11  1.24E-11  2.24E-11  2.03E-14  6.39E-13  2.23E-11  1.62E-11  2.06E-05
 ene: -4.30E-01 -4.06E-01 -3.55E-01 -3.06E-01 -3.00E-01 -1.33E-01 -4.01E-03  2.46E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3050E-01 -4.0581E-01 -3.5505E-01 -3.0565E-01 -2.9952E-01 -1.3308E-01
 -4.0134E-03  2.4632E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  8.15E-13  1.81E-13  3.59E-13  4.00E-13  8.53E-12  1.17E-12  8.82E-12  1.50E-06
 ene: -5.60E-01 -3.63E-01 -3.56E-01 -3.56E-01 -3.37E-01 -2.97E-01  5.40E-01  5.94E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6028E-01 -3.6286E-01 -3.5596E-01 -3.5596E-01 -3.3680E-01 -2.9738E-01
  5.4030E-01  5.9434E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.48E-11  5.03E-12  1.47E-11  2.58E-12  1.31E-11  1.42E-12  1.48E-11  1.48E-11
 ene: -4.49E-01 -3.79E-01 -3.66E-01 -3.11E-01 -2.62E-01 -2.58E-01  1.17E-01  3.83E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4902E-01 -3.7859E-01 -3.6634E-01 -3.1080E-01 -2.6210E-01 -2.5774E-01
  1.1693E-01  3.8343E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.43E-11  1.43E-11  8.94E-12  3.31E-12  3.31E-12  1.72E-11  1.72E-11  9.00E-12
 ene: -4.02E-01 -4.02E-01 -3.88E-01 -2.91E-01 -2.91E-01 -2.02E-02 -2.02E-02  5.27E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0239E-01 -4.0239E-01 -3.8775E-01 -2.9110E-01 -2.9110E-01 -2.0168E-02
 -2.0168E-02  5.2677E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  9.42E-12  1.10E-13  7.03E-12  7.03E-12  9.43E-14  9.39E-12  7.04E-12  7.04E-12
 ene: -4.32E-01 -4.21E-01 -2.82E-01 -2.82E-01 -2.65E-01 -1.15E-01  1.51E-01  1.51E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3218E-01 -4.2089E-01 -2.8212E-01 -2.8212E-01 -2.6539E-01 -1.1521E-01
  1.5139E-01  1.5139E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  9.51E-13  4.03E-12  4.03E-12  4.80E-13  4.80E-13  1.10E-12  4.62E-12  3.53E-11
 ene: -4.66E-01 -3.24E-01 -3.24E-01 -2.18E-01 -2.18E-01 -2.04E-01  3.63E-01  3.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6637E-01 -3.2383E-01 -3.2383E-01 -2.1766E-01 -2.1766E-01 -2.0370E-01
  3.6261E-01  3.6261E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  5.92E-12  2.27E-12  6.13E-12  7.83E-15  2.11E-13  6.13E-12  5.30E-12  7.89E-05
 ene: -3.80E-01 -3.47E-01 -3.13E-01 -2.14E-01 -2.13E-01 -8.57E-02  4.00E-02  2.69E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8006E-01 -3.4662E-01 -3.1337E-01 -2.1418E-01 -2.1297E-01 -8.5709E-02
  4.0038E-02  2.6926E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.45E-13  1.25E-15  1.59E-13  2.58E-13  3.59E-12  3.32E-13  3.71E-12  1.34E-06
 ene: -5.46E-01 -2.94E-01 -2.90E-01 -2.90E-01 -2.52E-01 -2.07E-01  5.55E-01  6.17E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4570E-01 -2.9409E-01 -2.8953E-01 -2.8953E-01 -2.5190E-01 -2.0706E-01
  5.5508E-01  6.1698E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  4.10E-12  1.98E-12  6.33E-12  7.00E-13  3.27E-12  6.46E-13  5.46E-12  2.48E-11
 ene: -4.15E-01 -3.15E-01 -3.10E-01 -2.33E-01 -1.88E-01 -1.84E-01  1.54E-01  4.10E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1468E-01 -3.1506E-01 -3.0952E-01 -2.3337E-01 -1.8840E-01 -1.8354E-01
  1.5425E-01  4.0953E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  6.42E-12  6.42E-12  3.28E-12  8.11E-13  8.11E-13  6.65E-12  6.65E-12  3.25E-12
 ene: -3.43E-01 -3.43E-01 -3.29E-01 -2.16E-01 -2.16E-01  2.09E-02  2.09E-02  8.66E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4311E-01 -3.4311E-01 -3.2904E-01 -2.1594E-01 -2.1594E-01  2.0858E-02
  2.0858E-02  8.6576E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  4.55E-12  9.24E-14  3.13E-12  3.13E-12  1.04E-14  4.60E-12  3.13E-12  3.13E-12
 ene: -3.75E-01 -3.54E-01 -2.14E-01 -2.14E-01 -1.91E-01 -7.82E-02  1.76E-01  1.76E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7452E-01 -3.5390E-01 -2.1390E-01 -2.1390E-01 -1.9116E-01 -7.8152E-02
  1.7586E-01  1.7586E-01
 newocc : new Fermi energy is      -0.264704 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.984 0.984 0.695 0.000 0.000
 1.000 1.000 1.000 0.984 0.970 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.963 0.000 0.000
 1.000 1.000 1.000 0.990 0.435 0.333 0.000 0.000
 1.000 1.000 1.000 0.933 0.933 0.000 0.000 0.000
 1.000 1.000 0.851 0.851 0.517 0.000 0.000 0.000
  (2) spin down values
 1.000 0.997 0.997 0.009 0.009 0.002 0.000 0.000
 1.000 1.000 0.992 0.006 0.006 0.000 0.000 0.000
 1.000 0.950 0.923 0.923 0.218 0.003 0.000 0.000
 1.000 0.994 0.989 0.042 0.000 0.000 0.000 0.000
 1.000 1.000 0.998 0.008 0.008 0.000 0.000 0.000
 1.000 1.000 0.006 0.006 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3401E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2373E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5297E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5630E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9837E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3448E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8096E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0163E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2795E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8205E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9675E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7307E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8333E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.3401E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2373E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5297E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5630E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9837E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3448E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8096E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0163E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2795E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8205E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9675E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7307E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8333E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 24  -24.670792867673    -3.49E-10 7.89E-05 9.04E-08 1.967
 scprqt: <Vxc>= -5.1673290E-01 hartree
 nlinear, ilinear  1  0
  compute new search direction
 scfcge: actual    24-9-off 8.7529E-01 -2.467079286767E+01  6.3295E-08, end=2

 ITER STEP NUMBER    25
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 25
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  4.77E-14  2.70E-13  2.70E-13  2.75E-13  2.75E-13  2.09E-14  2.78E-13  4.23E-11
 ene: -4.84E-01 -3.86E-01 -3.86E-01 -3.06E-01 -3.06E-01 -2.73E-01  3.37E-01  3.37E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8411E-01 -3.8615E-01 -3.8615E-01 -3.0587E-01 -3.0587E-01 -2.7293E-01
  3.3747E-01  3.3747E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  6.24E-13  5.87E-14  2.87E-14  3.93E-14  5.46E-13  2.08E-14  5.86E-13  3.33E-06
 ene: -4.31E-01 -4.06E-01 -3.55E-01 -3.06E-01 -3.00E-01 -1.33E-01 -4.01E-03  2.46E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3050E-01 -4.0582E-01 -3.5505E-01 -3.0565E-01 -2.9952E-01 -1.3308E-01
 -4.0145E-03  2.4622E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.45E-13  5.55E-14  1.56E-14  1.60E-14  6.71E-13  5.72E-14  6.56E-13  3.50E-07
 ene: -5.60E-01 -3.63E-01 -3.56E-01 -3.56E-01 -3.37E-01 -2.97E-01  5.40E-01  5.94E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6028E-01 -3.6286E-01 -3.5596E-01 -3.5596E-01 -3.3681E-01 -2.9738E-01
  5.4030E-01  5.9434E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  6.62E-13  5.89E-14  7.88E-13  6.82E-13  8.48E-13  5.97E-14  3.86E-13  4.44E-13
 ene: -4.49E-01 -3.79E-01 -3.66E-01 -3.11E-01 -2.62E-01 -2.58E-01  1.17E-01  3.83E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4902E-01 -3.7859E-01 -3.6635E-01 -3.1080E-01 -2.6211E-01 -2.5774E-01
  1.1693E-01  3.8343E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  8.02E-13  8.02E-13  8.52E-14  4.68E-13  4.68E-13  4.66E-13  4.66E-13  8.88E-14
 ene: -4.02E-01 -4.02E-01 -3.88E-01 -2.91E-01 -2.91E-01 -2.02E-02 -2.02E-02  5.27E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0239E-01 -4.0239E-01 -3.8775E-01 -2.9110E-01 -2.9110E-01 -2.0170E-02
 -2.0170E-02  5.2676E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  5.83E-13  1.04E-14  7.81E-14  7.81E-14  9.27E-15  5.91E-13  7.68E-14  7.68E-14
 ene: -4.32E-01 -4.21E-01 -2.82E-01 -2.82E-01 -2.65E-01 -1.15E-01  1.51E-01  1.51E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3218E-01 -4.2089E-01 -2.8212E-01 -2.8212E-01 -2.6539E-01 -1.1521E-01
  1.5139E-01  1.5139E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  2.21E-13  9.64E-13  9.64E-13  2.80E-13  2.80E-13  3.36E-13  1.46E-12  1.80E-11
 ene: -4.66E-01 -3.24E-01 -3.24E-01 -2.18E-01 -2.18E-01 -2.04E-01  3.63E-01  3.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6638E-01 -3.2383E-01 -3.2383E-01 -2.1766E-01 -2.1766E-01 -2.0371E-01
  3.6261E-01  3.6261E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.41E-12  4.45E-13  1.26E-12  5.15E-14  9.01E-14  1.28E-12  1.59E-12  3.95E-05
 ene: -3.80E-01 -3.47E-01 -3.13E-01 -2.14E-01 -2.13E-01 -8.57E-02  4.00E-02  2.69E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8007E-01 -3.4663E-01 -3.1337E-01 -2.1419E-01 -2.1297E-01 -8.5712E-02
  4.0036E-02  2.6866E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  5.06E-14  5.94E-14  4.23E-14  6.25E-14  1.66E-12  2.38E-13  1.67E-12  1.06E-06
 ene: -5.46E-01 -2.94E-01 -2.90E-01 -2.90E-01 -2.52E-01 -2.07E-01  5.55E-01  6.17E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4570E-01 -2.9409E-01 -2.8953E-01 -2.8953E-01 -2.5191E-01 -2.0706E-01
  5.5508E-01  6.1697E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  9.12E-13  3.86E-13  1.29E-12  2.32E-13  6.56E-13  1.46E-13  1.35E-12  5.07E-12
 ene: -4.15E-01 -3.15E-01 -3.10E-01 -2.33E-01 -1.88E-01 -1.84E-01  1.54E-01  4.10E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1468E-01 -3.1507E-01 -3.0952E-01 -2.3338E-01 -1.8841E-01 -1.8354E-01
  1.5424E-01  4.0953E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.40E-12  1.40E-12  7.89E-13  1.56E-13  1.56E-13  1.39E-12  1.39E-12  7.85E-13
 ene: -3.43E-01 -3.43E-01 -3.29E-01 -2.16E-01 -2.16E-01  2.09E-02  2.09E-02  8.66E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4311E-01 -3.4311E-01 -3.2904E-01 -2.1595E-01 -2.1595E-01  2.0855E-02
  2.0855E-02  8.6574E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  9.49E-13  1.57E-14  5.65E-13  5.65E-13  5.78E-15  9.60E-13  5.28E-13  5.28E-13
 ene: -3.75E-01 -3.54E-01 -2.14E-01 -2.14E-01 -1.91E-01 -7.82E-02  1.76E-01  1.76E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7452E-01 -3.5391E-01 -2.1390E-01 -2.1390E-01 -1.9116E-01 -7.8155E-02
  1.7586E-01  1.7586E-01
 newocc : new Fermi energy is      -0.264706 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.984 0.984 0.695 0.000 0.000
 1.000 1.000 1.000 0.984 0.970 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.963 0.000 0.000
 1.000 1.000 1.000 0.990 0.435 0.333 0.000 0.000
 1.000 1.000 1.000 0.933 0.933 0.000 0.000 0.000
 1.000 1.000 0.851 0.851 0.517 0.000 0.000 0.000
  (2) spin down values
 1.000 0.997 0.997 0.009 0.009 0.002 0.000 0.000
 1.000 1.000 0.992 0.006 0.006 0.000 0.000 0.000
 1.000 0.950 0.923 0.923 0.218 0.003 0.000 0.000
 1.000 0.994 0.989 0.042 0.000 0.000 0.000 0.000
 1.000 1.000 0.998 0.008 0.008 0.000 0.000 0.000
 1.000 1.000 0.006 0.006 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3401E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2373E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5297E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5630E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9837E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3449E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8096E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0163E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2795E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8205E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9675E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7307E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8332E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.3401E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2373E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5297E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5630E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9837E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3449E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8096E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0163E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2795E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8205E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9675E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7307E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8332E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 25  -24.670792867727    -5.39E-11 3.95E-05 3.79E-08 1.967
 scprqt: <Vxc>= -5.1673268E-01 hartree
 findmin : lambda_predict   9.5604E-01 etotal_predict  -2.4670792868E+01
 scfcge: actual    25-9-1   9.5768E-01 -2.467079286773E+01  3.1091E-08
 scfcge: predict            9.5604E-01 suff. close => next line, ilinear= 1
 scfcge:
 scfcge: start    25-10-0   0.0000E+00 -2.467079286773E+01  3.1091E-08

 ITER STEP NUMBER    26
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 26
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.77E-14  1.32E-13  1.32E-13  1.05E-13  1.05E-13  2.00E-14  4.03E-13  2.00E-11
 ene: -4.84E-01 -3.86E-01 -3.86E-01 -3.06E-01 -3.06E-01 -2.73E-01  3.37E-01  3.37E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8411E-01 -3.8615E-01 -3.8615E-01 -3.0587E-01 -3.0587E-01 -2.7293E-01
  3.3747E-01  3.3747E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  2.64E-13  6.15E-14  7.89E-14  8.30E-15  1.60E-13  7.93E-14  1.58E-13  6.76E-05
 ene: -4.30E-01 -4.06E-01 -3.55E-01 -3.06E-01 -3.00E-01 -1.33E-01 -4.01E-03  2.46E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3050E-01 -4.0581E-01 -3.5505E-01 -3.0565E-01 -2.9952E-01 -1.3308E-01
 -4.0142E-03  2.4605E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.51E-14  1.18E-14  4.80E-15  4.99E-15  3.19E-13  3.11E-14  3.25E-13  1.05E-06
 ene: -5.60E-01 -3.63E-01 -3.56E-01 -3.56E-01 -3.37E-01 -2.97E-01  5.40E-01  5.94E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6028E-01 -3.6286E-01 -3.5596E-01 -3.5596E-01 -3.3681E-01 -2.9738E-01
  5.4030E-01  5.9433E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  2.91E-13  3.24E-14  4.39E-13  2.20E-13  4.49E-13  1.77E-14  1.81E-13  3.97E-13
 ene: -4.49E-01 -3.79E-01 -3.66E-01 -3.11E-01 -2.62E-01 -2.58E-01  1.17E-01  3.83E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4902E-01 -3.7859E-01 -3.6635E-01 -3.1080E-01 -2.6210E-01 -2.5774E-01
  1.1693E-01  3.8343E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  4.37E-13  4.37E-13  4.90E-14  1.48E-13  1.48E-13  3.02E-13  3.02E-13  4.85E-14
 ene: -4.02E-01 -4.02E-01 -3.88E-01 -2.91E-01 -2.91E-01 -2.02E-02 -2.02E-02  5.27E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0239E-01 -4.0239E-01 -3.8775E-01 -2.9110E-01 -2.9110E-01 -2.0170E-02
 -2.0170E-02  5.2676E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  3.36E-13  2.62E-14  4.51E-14  4.51E-14  7.66E-16  3.36E-13  4.52E-14  4.52E-14
 ene: -4.32E-01 -4.21E-01 -2.82E-01 -2.82E-01 -2.65E-01 -1.15E-01  1.51E-01  1.51E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3218E-01 -4.2089E-01 -2.8212E-01 -2.8212E-01 -2.6539E-01 -1.1521E-01
  1.5139E-01  1.5139E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.38E-13  4.59E-13  4.59E-13  6.77E-14  6.77E-14  1.64E-13  1.42E-12  9.59E-12
 ene: -4.66E-01 -3.24E-01 -3.24E-01 -2.18E-01 -2.18E-01 -2.04E-01  3.63E-01  3.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6638E-01 -3.2383E-01 -3.2383E-01 -2.1766E-01 -2.1766E-01 -2.0371E-01
  3.6261E-01  3.6261E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  6.86E-13  1.02E-13  8.27E-13  2.39E-15  1.87E-13  8.24E-13  6.01E-13  9.99E-06
 ene: -3.80E-01 -3.47E-01 -3.13E-01 -2.14E-01 -2.13E-01 -8.57E-02  4.00E-02  2.68E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8007E-01 -3.4663E-01 -3.1337E-01 -2.1419E-01 -2.1297E-01 -8.5713E-02
  4.0036E-02  2.6830E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.76E-14  2.83E-16  1.31E-14  2.16E-14  4.34E-14  8.07E-15  6.06E-14  1.18E-06
 ene: -5.46E-01 -2.94E-01 -2.90E-01 -2.90E-01 -2.52E-01 -2.07E-01  5.55E-01  6.17E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4570E-01 -2.9409E-01 -2.8953E-01 -2.8953E-01 -2.5191E-01 -2.0706E-01
  5.5508E-01  6.1697E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  3.42E-13  2.13E-13  4.66E-13  3.27E-13  8.43E-14  6.48E-14  5.30E-13  4.06E-12
 ene: -4.15E-01 -3.15E-01 -3.10E-01 -2.33E-01 -1.88E-01 -1.84E-01  1.54E-01  4.10E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1468E-01 -3.1507E-01 -3.0952E-01 -2.3338E-01 -1.8841E-01 -1.8354E-01
  1.5424E-01  4.0953E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  3.32E-13  3.32E-13  3.79E-13  3.41E-13  3.41E-13  5.42E-13  5.42E-13  3.77E-13
 ene: -3.43E-01 -3.43E-01 -3.29E-01 -2.16E-01 -2.16E-01  2.09E-02  2.09E-02  8.66E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4311E-01 -3.4311E-01 -3.2904E-01 -2.1595E-01 -2.1595E-01  2.0855E-02
  2.0855E-02  8.6574E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  8.08E-14  8.50E-16  3.63E-13  3.63E-13  2.32E-16  7.83E-14  3.59E-13  3.59E-13
 ene: -3.75E-01 -3.54E-01 -2.14E-01 -2.14E-01 -1.91E-01 -7.82E-02  1.76E-01  1.76E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7452E-01 -3.5391E-01 -2.1390E-01 -2.1390E-01 -1.9116E-01 -7.8154E-02
  1.7586E-01  1.7586E-01
 newocc : new Fermi energy is      -0.264706 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.984 0.984 0.695 0.000 0.000
 1.000 1.000 1.000 0.984 0.970 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.963 0.000 0.000
 1.000 1.000 1.000 0.990 0.435 0.333 0.000 0.000
 1.000 1.000 1.000 0.933 0.933 0.000 0.000 0.000
 1.000 1.000 0.851 0.851 0.517 0.000 0.000 0.000
  (2) spin down values
 1.000 0.997 0.997 0.009 0.009 0.002 0.000 0.000
 1.000 1.000 0.992 0.006 0.006 0.000 0.000 0.000
 1.000 0.950 0.923 0.923 0.218 0.003 0.000 0.000
 1.000 0.994 0.989 0.042 0.000 0.000 0.000 0.000
 1.000 1.000 0.998 0.008 0.008 0.000 0.000 0.000
 1.000 1.000 0.006 0.006 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3401E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2373E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5297E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5629E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9837E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3449E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8096E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0163E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2795E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8204E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9675E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7307E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8330E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.3401E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2373E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5297E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5629E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9837E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3449E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8096E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0163E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2795E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8204E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9675E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7307E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8330E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 26  -24.670792867755    -2.74E-11 6.76E-05 2.98E-09 1.967
 scprqt: <Vxc>= -5.1673267E-01 hartree
 nlinear, ilinear  1  1
  compute new search direction
  energy CG update : after 2D interpolation,
     computation in the next plane

 scfcge: actual   26-10-off 8.8320E-01 -2.467079286775E+01  1.9973E-09, end=4
 scfcge:

 ITER STEP NUMBER    27
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 27
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  5.24E-14  1.21E-13  1.21E-13  1.69E-14  1.69E-14  5.79E-14  5.48E-13  1.19E-11
 ene: -4.84E-01 -3.86E-01 -3.86E-01 -3.06E-01 -3.06E-01 -2.73E-01  3.37E-01  3.37E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8411E-01 -3.8615E-01 -3.8615E-01 -3.0587E-01 -3.0587E-01 -2.7293E-01
  3.3747E-01  3.3747E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.75E-13  1.14E-13  2.18E-13  7.86E-16  6.44E-15  2.18E-13  1.65E-13  1.03E-05
 ene: -4.30E-01 -4.06E-01 -3.55E-01 -3.06E-01 -3.00E-01 -1.33E-01 -4.01E-03  2.46E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3050E-01 -4.0581E-01 -3.5505E-01 -3.0565E-01 -2.9952E-01 -1.3308E-01
 -4.0139E-03  2.4575E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  9.41E-15  8.85E-16  2.45E-15  2.65E-15  1.33E-13  1.64E-14  1.41E-13  2.43E-07
 ene: -5.60E-01 -3.63E-01 -3.56E-01 -3.56E-01 -3.37E-01 -2.97E-01  5.40E-01  5.94E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6028E-01 -3.6286E-01 -3.5596E-01 -3.5596E-01 -3.3681E-01 -2.9738E-01
  5.4030E-01  5.9433E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.71E-13  4.80E-14  2.00E-13  2.19E-14  1.85E-13  1.33E-14  1.61E-13  8.42E-14
 ene: -4.49E-01 -3.79E-01 -3.66E-01 -3.11E-01 -2.62E-01 -2.58E-01  1.17E-01  3.83E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4902E-01 -3.7859E-01 -3.6635E-01 -3.1080E-01 -2.6210E-01 -2.5774E-01
  1.1693E-01  3.8343E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.96E-13  1.96E-13  8.69E-14  2.81E-14  2.81E-14  2.06E-13  2.06E-13  8.53E-14
 ene: -4.02E-01 -4.02E-01 -3.88E-01 -2.91E-01 -2.91E-01 -2.02E-02 -2.02E-02  5.27E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0239E-01 -4.0239E-01 -3.8775E-01 -2.9110E-01 -2.9110E-01 -2.0169E-02
 -2.0169E-02  5.2676E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.42E-13  1.28E-15  6.57E-14  6.57E-14  2.19E-16  1.41E-13  6.51E-14  6.51E-14
 ene: -4.32E-01 -4.21E-01 -2.82E-01 -2.82E-01 -2.65E-01 -1.15E-01  1.51E-01  1.51E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3218E-01 -4.2089E-01 -2.8212E-01 -2.8212E-01 -2.6539E-01 -1.1521E-01
  1.5139E-01  1.5139E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.42E-13  5.29E-13  5.29E-13  5.45E-14  5.45E-14  1.93E-13  1.52E-12  3.23E-12
 ene: -4.66E-01 -3.24E-01 -3.24E-01 -2.18E-01 -2.18E-01 -2.04E-01  3.63E-01  3.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6637E-01 -3.2383E-01 -3.2383E-01 -2.1766E-01 -2.1766E-01 -2.0371E-01
  3.6261E-01  3.6261E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  8.08E-13  1.18E-13  8.74E-13  2.40E-15  2.16E-14  8.73E-13  6.91E-13  4.52E-05
 ene: -3.80E-01 -3.47E-01 -3.13E-01 -2.14E-01 -2.13E-01 -8.57E-02  4.00E-02  2.68E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8007E-01 -3.4663E-01 -3.1337E-01 -2.1419E-01 -2.1297E-01 -8.5713E-02
  4.0035E-02  2.6818E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.66E-14  2.65E-15  1.73E-14  2.70E-14  3.84E-13  4.38E-14  3.82E-13  9.38E-07
 ene: -5.46E-01 -2.94E-01 -2.90E-01 -2.90E-01 -2.52E-01 -2.07E-01  5.55E-01  6.17E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4570E-01 -2.9410E-01 -2.8953E-01 -2.8953E-01 -2.5191E-01 -2.0706E-01
  5.5508E-01  6.1697E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  4.71E-13  2.40E-13  6.91E-13  1.11E-13  2.81E-13  7.67E-14  6.66E-13  1.29E-12
 ene: -4.15E-01 -3.15E-01 -3.10E-01 -2.33E-01 -1.88E-01 -1.84E-01  1.54E-01  4.10E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1468E-01 -3.1507E-01 -3.0952E-01 -2.3338E-01 -1.8841E-01 -1.8354E-01
  1.5424E-01  4.0953E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  6.51E-13  6.51E-13  4.32E-13  1.20E-13  1.20E-13  7.55E-13  7.55E-13  4.31E-13
 ene: -3.43E-01 -3.43E-01 -3.29E-01 -2.16E-01 -2.16E-01  2.09E-02  2.09E-02  8.66E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4311E-01 -3.4311E-01 -3.2904E-01 -2.1595E-01 -2.1595E-01  2.0855E-02
  2.0855E-02  8.6574E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  3.94E-13  1.20E-14  3.81E-13  3.81E-13  3.68E-16  3.97E-13  3.81E-13  3.81E-13
 ene: -3.75E-01 -3.54E-01 -2.14E-01 -2.14E-01 -1.91E-01 -7.82E-02  1.76E-01  1.76E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7452E-01 -3.5391E-01 -2.1390E-01 -2.1390E-01 -1.9116E-01 -7.8155E-02
  1.7586E-01  1.7586E-01
 newocc : new Fermi energy is      -0.264706 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.984 0.984 0.695 0.000 0.000
 1.000 1.000 1.000 0.984 0.970 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.963 0.000 0.000
 1.000 1.000 1.000 0.990 0.435 0.333 0.000 0.000
 1.000 1.000 1.000 0.933 0.933 0.000 0.000 0.000
 1.000 1.000 0.851 0.851 0.517 0.000 0.000 0.000
  (2) spin down values
 1.000 0.997 0.997 0.009 0.009 0.002 0.000 0.000
 1.000 1.000 0.992 0.006 0.006 0.000 0.000 0.000
 1.000 0.950 0.923 0.923 0.218 0.003 0.000 0.000
 1.000 0.994 0.989 0.042 0.000 0.000 0.000 0.000
 1.000 1.000 0.998 0.008 0.008 0.000 0.000 0.000
 1.000 1.000 0.006 0.006 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3401E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2373E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5297E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5629E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9837E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3449E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8096E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0163E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2795E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8203E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9674E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7306E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8327E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.3401E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2373E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5297E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5629E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9837E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3449E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8096E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0163E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2795E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8203E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9674E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7306E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8327E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 27  -24.670792867766    -1.16E-11 4.52E-05 5.99E-10 1.967
 scprqt: <Vxc>= -5.1673264E-01 hartree
 nlinear, ilinear  1  0
  compute new search direction
 scfcge: actual   27-11-off 8.8320E-01 -2.467079286777E+01  3.9897E-10, end=2

 ITER STEP NUMBER    28
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 28
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.52E-15  5.44E-15  5.44E-15  2.45E-15  2.45E-15  1.94E-15  7.00E-13  4.13E-12
 ene: -4.84E-01 -3.86E-01 -3.86E-01 -3.06E-01 -3.06E-01 -2.73E-01  3.37E-01  3.37E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8411E-01 -3.8615E-01 -3.8615E-01 -3.0587E-01 -3.0587E-01 -2.7293E-01
  3.3747E-01  3.3747E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  9.49E-15  3.82E-15  6.77E-15  3.77E-17  3.38E-15  6.76E-15  6.91E-15  1.94E-04
 ene: -4.30E-01 -4.06E-01 -3.55E-01 -3.06E-01 -3.00E-01 -1.33E-01 -4.01E-03  2.45E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3050E-01 -4.0581E-01 -3.5505E-01 -3.0565E-01 -2.9952E-01 -1.3308E-01
 -4.0138E-03  2.4529E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  5.53E-16  1.63E-16  1.06E-16  1.13E-16  1.04E-14  1.13E-15  1.13E-14  7.38E-07
 ene: -5.60E-01 -3.63E-01 -3.56E-01 -3.56E-01 -3.37E-01 -2.97E-01  5.40E-01  5.94E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6028E-01 -3.6286E-01 -3.5596E-01 -3.5596E-01 -3.3680E-01 -2.9738E-01
  5.4030E-01  5.9433E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.03E-14  1.72E-15  1.56E-14  4.22E-15  1.55E-14  4.79E-16  7.98E-15  2.55E-14
 ene: -4.49E-01 -3.79E-01 -3.66E-01 -3.11E-01 -2.62E-01 -2.58E-01  1.17E-01  3.83E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4902E-01 -3.7859E-01 -3.6635E-01 -3.1080E-01 -2.6210E-01 -2.5774E-01
  1.1693E-01  3.8343E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.53E-14  1.53E-14  2.76E-15  3.21E-15  3.21E-15  1.23E-14  1.23E-14  2.74E-15
 ene: -4.02E-01 -4.02E-01 -3.88E-01 -2.91E-01 -2.91E-01 -2.02E-02 -2.02E-02  5.27E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0239E-01 -4.0239E-01 -3.8775E-01 -2.9110E-01 -2.9110E-01 -2.0169E-02
 -2.0169E-02  5.2676E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  1.19E-14  8.06E-16  2.29E-15  2.29E-15  1.17E-17  1.18E-14  2.21E-15  2.21E-15
 ene: -4.32E-01 -4.21E-01 -2.82E-01 -2.82E-01 -2.65E-01 -1.15E-01  1.51E-01  1.51E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3218E-01 -4.2089E-01 -2.8211E-01 -2.8211E-01 -2.6539E-01 -1.1521E-01
  1.5139E-01  1.5139E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  1.85E-15  6.63E-15  6.63E-15  1.87E-15  1.87E-15  2.39E-15  1.28E-12  1.62E-12
 ene: -4.66E-01 -3.24E-01 -3.24E-01 -2.18E-01 -2.18E-01 -2.04E-01  3.63E-01  3.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6637E-01 -3.2383E-01 -3.2383E-01 -2.1766E-01 -2.1766E-01 -2.0371E-01
  3.6261E-01  3.6261E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.02E-14  1.09E-15  1.09E-14  7.90E-17  5.27E-15  1.09E-14  8.65E-15  7.72E-06
 ene: -3.80E-01 -3.47E-01 -3.13E-01 -2.14E-01 -2.13E-01 -8.57E-02  4.00E-02  2.68E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8007E-01 -3.4663E-01 -3.1337E-01 -2.1419E-01 -2.1297E-01 -8.5714E-02
  4.0035E-02  2.6809E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.01E-16  2.88E-18  1.80E-16  2.83E-16  4.93E-17  8.28E-17  3.22E-16  1.04E-06
 ene: -5.46E-01 -2.94E-01 -2.90E-01 -2.90E-01 -2.52E-01 -2.07E-01  5.55E-01  6.17E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4570E-01 -2.9410E-01 -2.8953E-01 -2.8953E-01 -2.5191E-01 -2.0706E-01
  5.5508E-01  6.1696E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  4.54E-15  2.86E-15  6.64E-15  8.38E-15  7.69E-16  9.54E-16  7.10E-15  6.43E-13
 ene: -4.15E-01 -3.15E-01 -3.10E-01 -2.33E-01 -1.88E-01 -1.84E-01  1.54E-01  4.10E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1468E-01 -3.1507E-01 -3.0952E-01 -2.3338E-01 -1.8841E-01 -1.8354E-01
  1.5424E-01  4.0953E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  4.31E-15  4.31E-15  5.46E-15  8.15E-15  8.15E-15  7.17E-15  7.17E-15  5.50E-15
 ene: -3.43E-01 -3.43E-01 -3.29E-01 -2.16E-01 -2.16E-01  2.09E-02  2.09E-02  8.66E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4311E-01 -3.4311E-01 -3.2904E-01 -2.1595E-01 -2.1595E-01  2.0855E-02
  2.0855E-02  8.6574E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  6.96E-17  5.57E-17  4.76E-15  4.76E-15  1.01E-17  9.52E-17  4.77E-15  4.77E-15
 ene: -3.75E-01 -3.54E-01 -2.14E-01 -2.14E-01 -1.91E-01 -7.82E-02  1.76E-01  1.76E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7452E-01 -3.5391E-01 -2.1390E-01 -2.1390E-01 -1.9116E-01 -7.8154E-02
  1.7586E-01  1.7586E-01
 newocc : new Fermi energy is      -0.264706 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.984 0.984 0.695 0.000 0.000
 1.000 1.000 1.000 0.984 0.970 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.963 0.000 0.000
 1.000 1.000 1.000 0.990 0.435 0.333 0.000 0.000
 1.000 1.000 1.000 0.933 0.933 0.000 0.000 0.000
 1.000 1.000 0.851 0.851 0.517 0.000 0.000 0.000
  (2) spin down values
 1.000 0.997 0.997 0.009 0.009 0.002 0.000 0.000
 1.000 1.000 0.992 0.006 0.006 0.000 0.000 0.000
 1.000 0.950 0.923 0.923 0.218 0.003 0.000 0.000
 1.000 0.994 0.989 0.042 0.000 0.000 0.000 0.000
 1.000 1.000 0.998 0.008 0.008 0.000 0.000 0.000
 1.000 1.000 0.006 0.006 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3401E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2373E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5297E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5629E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9837E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3449E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8096E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0163E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2795E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8203E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9674E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7306E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8326E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.3401E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2373E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5297E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5629E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9837E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3449E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8096E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0163E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2795E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8203E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9674E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7306E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8326E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 28  -24.670792867767    -2.98E-13 1.94E-04 6.39E-10 1.967
 scprqt: <Vxc>= -5.1673265E-01 hartree
 findmin : lambda_predict   8.2206E-01 etotal_predict  -2.4670792868E+01
 scfcge: actual   28-11-1   8.2215E-01 -2.467079286777E+01  5.2065E-10
 scfcge: predict            8.2206E-01 suff. close => next line, ilinear= 1
 scfcge:
 scfcge: start    28-12-0   0.0000E+00 -2.467079286777E+01  5.2065E-10

 ITER STEP NUMBER    29
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 29
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  4.76E-15  1.10E-14  1.10E-14  9.21E-16  9.21E-16  5.86E-15  9.65E-13  2.39E-12
 ene: -4.84E-01 -3.86E-01 -3.86E-01 -3.06E-01 -3.06E-01 -2.73E-01  3.37E-01  3.37E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8411E-01 -3.8615E-01 -3.8615E-01 -3.0587E-01 -3.0587E-01 -2.7293E-01
  3.3747E-01  3.3747E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.57E-14  8.39E-15  1.96E-14  1.05E-17  2.66E-15  1.96E-14  1.76E-14  2.54E-05
 ene: -4.30E-01 -4.06E-01 -3.55E-01 -3.06E-01 -3.00E-01 -1.33E-01 -4.01E-03  2.44E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3050E-01 -4.0581E-01 -3.5505E-01 -3.0565E-01 -2.9952E-01 -1.3308E-01
 -4.0137E-03  2.4447E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.94E-16  1.89E-16  4.40E-16  4.56E-16  3.80E-15  5.54E-16  3.80E-15  1.69E-07
 ene: -5.60E-01 -3.63E-01 -3.56E-01 -3.56E-01 -3.37E-01 -2.97E-01  5.40E-01  5.94E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6028E-01 -3.6286E-01 -3.5596E-01 -3.5596E-01 -3.3680E-01 -2.9738E-01
  5.4030E-01  5.9433E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.22E-14  5.56E-15  7.85E-15  5.53E-15  6.40E-15  1.95E-15  1.32E-14  9.04E-15
 ene: -4.49E-01 -3.79E-01 -3.66E-01 -3.11E-01 -2.62E-01 -2.58E-01  1.17E-01  3.83E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4902E-01 -3.7859E-01 -3.6635E-01 -3.1080E-01 -2.6210E-01 -2.5774E-01
  1.1693E-01  3.8343E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  7.65E-15  7.65E-15  1.02E-14  5.90E-15  5.90E-15  1.24E-14  1.24E-14  1.02E-14
 ene: -4.02E-01 -4.02E-01 -3.88E-01 -2.91E-01 -2.91E-01 -2.02E-02 -2.02E-02  5.27E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0239E-01 -4.0239E-01 -3.8775E-01 -2.9110E-01 -2.9110E-01 -2.0169E-02
 -2.0169E-02  5.2676E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  3.68E-15  7.90E-17  7.98E-15  7.98E-15  1.61E-17  3.65E-15  7.97E-15  7.97E-15
 ene: -4.32E-01 -4.21E-01 -2.82E-01 -2.82E-01 -2.65E-01 -1.15E-01  1.51E-01  1.51E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3218E-01 -4.2089E-01 -2.8211E-01 -2.8211E-01 -2.6539E-01 -1.1521E-01
  1.5139E-01  1.5139E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  4.81E-15  1.82E-14  1.82E-14  3.67E-15  3.67E-15  6.87E-15  4.94E-13  4.37E-13
 ene: -4.66E-01 -3.24E-01 -3.24E-01 -2.18E-01 -2.18E-01 -2.04E-01  3.63E-01  3.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6637E-01 -3.2383E-01 -3.2383E-01 -2.1766E-01 -2.1766E-01 -2.0371E-01
  3.6261E-01  3.6261E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  2.70E-14  2.82E-15  2.88E-14  1.24E-16  1.02E-14  2.88E-14  2.50E-14  3.48E-05
 ene: -3.80E-01 -3.47E-01 -3.13E-01 -2.14E-01 -2.13E-01 -8.57E-02  4.00E-02  2.68E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8007E-01 -3.4663E-01 -3.1337E-01 -2.1419E-01 -2.1297E-01 -8.5713E-02
  4.0035E-02  2.6803E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  5.38E-17  3.92E-16  6.42E-16  9.32E-16  1.54E-15  3.75E-16  1.56E-15  8.28E-07
 ene: -5.46E-01 -2.94E-01 -2.90E-01 -2.90E-01 -2.52E-01 -2.07E-01  5.55E-01  6.17E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4570E-01 -2.9410E-01 -2.8953E-01 -2.8953E-01 -2.5191E-01 -2.0706E-01
  5.5508E-01  6.1696E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.26E-14  8.29E-15  1.68E-14  1.78E-14  1.91E-15  2.92E-15  1.96E-14  1.85E-13
 ene: -4.15E-01 -3.15E-01 -3.10E-01 -2.33E-01 -1.88E-01 -1.84E-01  1.54E-01  4.10E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1468E-01 -3.1507E-01 -3.0952E-01 -2.3338E-01 -1.8841E-01 -1.8354E-01
  1.5424E-01  4.0953E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.11E-14  1.11E-14  1.61E-14  1.74E-14  1.74E-14  1.85E-14  1.85E-14  1.61E-14
 ene: -3.43E-01 -3.43E-01 -3.29E-01 -2.16E-01 -2.16E-01  2.09E-02  2.09E-02  8.66E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4311E-01 -3.4311E-01 -3.2904E-01 -2.1595E-01 -2.1595E-01  2.0855E-02
  2.0855E-02  8.6574E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  9.12E-16  1.06E-17  1.33E-14  1.33E-14  3.01E-17  9.22E-16  1.33E-14  1.33E-14
 ene: -3.75E-01 -3.54E-01 -2.14E-01 -2.14E-01 -1.91E-01 -7.82E-02  1.76E-01  1.76E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7452E-01 -3.5391E-01 -2.1390E-01 -2.1390E-01 -1.9116E-01 -7.8155E-02
  1.7586E-01  1.7586E-01
 newocc : new Fermi energy is      -0.264705 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.984 0.984 0.695 0.000 0.000
 1.000 1.000 1.000 0.984 0.970 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.963 0.000 0.000
 1.000 1.000 1.000 0.990 0.435 0.333 0.000 0.000
 1.000 1.000 1.000 0.933 0.933 0.000 0.000 0.000
 1.000 1.000 0.851 0.851 0.517 0.000 0.000 0.000
  (2) spin down values
 1.000 0.997 0.997 0.009 0.009 0.002 0.000 0.000
 1.000 1.000 0.992 0.006 0.006 0.000 0.000 0.000
 1.000 0.950 0.923 0.923 0.218 0.003 0.000 0.000
 1.000 0.994 0.989 0.042 0.000 0.000 0.000 0.000
 1.000 1.000 0.998 0.008 0.008 0.000 0.000 0.000
 1.000 1.000 0.006 0.006 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3401E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2373E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5297E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5629E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9837E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3449E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8096E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0163E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2795E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8203E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9674E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7306E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8326E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.3401E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2373E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5297E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5629E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9837E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3449E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8096E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0163E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2795E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8203E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9674E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7306E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8326E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 29  -24.670792867767    -5.51E-13 3.48E-05 2.18E-10 1.967
 scprqt: <Vxc>= -5.1673269E-01 hartree
 nlinear, ilinear  1  1
  compute new search direction
  energy CG update : after 2D interpolation,
     computation in the next plane

 scfcge: actual   29-12-off 8.7795E-01 -2.467079286777E+01  1.3075E-10, end=4
 scfcge:

 ITER STEP NUMBER    30
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 30
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  4.16E-16  8.89E-16  8.89E-16  1.04E-16  1.04E-16  4.41E-16  5.80E-13  6.41E-13
 ene: -4.84E-01 -3.86E-01 -3.86E-01 -3.06E-01 -3.06E-01 -2.73E-01  3.37E-01  3.37E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.8411E-01 -3.8615E-01 -3.8615E-01 -3.0587E-01 -3.0587E-01 -2.7293E-01
  3.3747E-01  3.3747E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  1.32E-15  5.47E-16  1.70E-15  5.44E-18  2.81E-17  1.70E-15  1.17E-15  3.63E-04
 ene: -4.30E-01 -4.06E-01 -3.55E-01 -3.06E-01 -3.00E-01 -1.33E-01 -4.01E-03  2.42E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3050E-01 -4.0581E-01 -3.5505E-01 -3.0565E-01 -2.9952E-01 -1.3308E-01
 -4.0138E-03  2.4224E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  8.47E-17  1.81E-17  7.69E-18  8.56E-18  8.21E-16  1.12E-16  8.43E-16  5.16E-07
 ene: -5.60E-01 -3.63E-01 -3.56E-01 -3.56E-01 -3.37E-01 -2.97E-01  5.40E-01  5.94E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.6028E-01 -3.6286E-01 -3.5596E-01 -3.5596E-01 -3.3680E-01 -2.9738E-01
  5.4030E-01  5.9433E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  1.09E-15  3.38E-16  1.21E-15  1.50E-16  1.04E-15  7.78E-17  1.10E-15  6.61E-16
 ene: -4.49E-01 -3.79E-01 -3.66E-01 -3.11E-01 -2.62E-01 -2.58E-01  1.17E-01  3.83E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.4902E-01 -3.7859E-01 -3.6635E-01 -3.1080E-01 -2.6210E-01 -2.5774E-01
  1.1693E-01  3.8343E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  1.19E-15  1.19E-15  5.88E-16  1.91E-16  1.91E-16  1.35E-15  1.35E-15  5.87E-16
 ene: -4.02E-01 -4.02E-01 -3.88E-01 -2.91E-01 -2.91E-01 -2.02E-02 -2.02E-02  5.27E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.0239E-01 -4.0239E-01 -3.8775E-01 -2.9110E-01 -2.9110E-01 -2.0169E-02
 -2.0169E-02  5.2676E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  7.89E-16  2.95E-17  4.35E-16  4.35E-16  2.04E-18  7.82E-16  4.27E-16  4.27E-16
 ene: -4.32E-01 -4.21E-01 -2.82E-01 -2.82E-01 -2.65E-01 -1.15E-01  1.51E-01  1.51E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.3218E-01 -4.2089E-01 -2.8211E-01 -2.8211E-01 -2.6539E-01 -1.1521E-01
  1.5139E-01  1.5139E-01
 Non-SCF iterations; kpt #     1  , k= (  0.12500  0.12500  0.12500  ), band residuals:
 res:  8.50E-16  3.63E-15  3.63E-15  7.61E-16  7.61E-16  1.08E-15  3.89E-13  2.64E-13
 ene: -4.66E-01 -3.24E-01 -3.24E-01 -2.18E-01 -2.18E-01 -2.04E-01  3.63E-01  3.63E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.6638E-01 -3.2383E-01 -3.2383E-01 -2.1767E-01 -2.1767E-01 -2.0371E-01
  3.6261E-01  3.6261E-01
 Non-SCF iterations; kpt #     2  , k= (  0.37500  0.12500  0.12500  ), band residuals:
 res:  5.96E-15  5.02E-16  5.38E-15  6.97E-18  3.10E-16  5.38E-15  4.68E-15  3.73E-06
 ene: -3.80E-01 -3.47E-01 -3.13E-01 -2.14E-01 -2.13E-01 -8.57E-02  4.00E-02  2.68E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.8007E-01 -3.4663E-01 -3.1337E-01 -2.1419E-01 -2.1297E-01 -8.5714E-02
  4.0035E-02  2.6799E-01
 Non-SCF iterations; kpt #     3  , k= ( -0.12500  0.12500  0.12500  ), band residuals:
 res:  1.99E-16  5.78E-18  5.77E-17  1.13E-16  4.66E-15  4.62E-16  4.67E-15  9.20E-07
 ene: -5.46E-01 -2.94E-01 -2.90E-01 -2.90E-01 -2.52E-01 -2.07E-01  5.55E-01  6.17E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -5.4570E-01 -2.9410E-01 -2.8953E-01 -2.8953E-01 -2.5191E-01 -2.0706E-01
  5.5508E-01  6.1696E-01
 Non-SCF iterations; kpt #     4  , k= ( -0.37500  0.37500  0.12500  ), band residuals:
 res:  3.85E-15  1.56E-15  6.45E-15  6.12E-16  3.49E-15  4.60E-16  5.05E-15  1.09E-13
 ene: -4.15E-01 -3.15E-01 -3.10E-01 -2.33E-01 -1.88E-01 -1.84E-01  1.54E-01  4.10E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -4.1468E-01 -3.1507E-01 -3.0952E-01 -2.3338E-01 -1.8841E-01 -1.8354E-01
  1.5424E-01  4.0953E-01
 Non-SCF iterations; kpt #     5  , k= ( -0.37500 -0.37500  0.12500  ), band residuals:
 res:  6.83E-15  6.83E-15  2.65E-15  6.98E-16  6.98E-16  6.56E-15  6.56E-15  2.64E-15
 ene: -3.43E-01 -3.43E-01 -3.29E-01 -2.16E-01 -2.16E-01  2.09E-02  2.09E-02  8.66E-02
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.4311E-01 -3.4311E-01 -3.2904E-01 -2.1595E-01 -2.1595E-01  2.0855E-02
  2.0855E-02  8.6574E-02
 Non-SCF iterations; kpt #     6  , k= ( -0.37500  0.37500  0.37500  ), band residuals:
 res:  4.95E-15  4.17E-17  2.37E-15  2.37E-15  4.34E-18  4.98E-15  2.37E-15  2.37E-15
 ene: -3.75E-01 -3.54E-01 -2.14E-01 -2.14E-01 -1.91E-01 -7.82E-02  1.76E-01  1.76E-01
     eigenvalues (hartree) for    8  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7452E-01 -3.5391E-01 -2.1390E-01 -2.1390E-01 -1.9116E-01 -7.8155E-02
  1.7586E-01  1.7586E-01
 newocc : new Fermi energy is      -0.264705 , with nelect=      8.000000
  Number of bissection calls =  50
 newocc : computed new occupation numbers for occopt=    3
  (1) spin up   values
 1.000 1.000 1.000 0.984 0.984 0.695 0.000 0.000
 1.000 1.000 1.000 0.984 0.970 0.000 0.000 0.000
 1.000 1.000 1.000 1.000 0.999 0.963 0.000 0.000
 1.000 1.000 1.000 0.990 0.435 0.333 0.000 0.000
 1.000 1.000 1.000 0.933 0.933 0.000 0.000 0.000
 1.000 1.000 0.851 0.851 0.517 0.000 0.000 0.000
  (2) spin down values
 1.000 0.997 0.997 0.009 0.009 0.002 0.000 0.000
 1.000 1.000 0.992 0.006 0.006 0.000 0.000 0.000
 1.000 0.950 0.923 0.923 0.218 0.003 0.000 0.000
 1.000 0.994 0.989 0.042 0.000 0.000 0.000 0.000
 1.000 1.000 0.998 0.008 0.008 0.000 0.000 0.000
 1.000 1.000 0.006 0.006 0.001 0.000 0.000 0.000
mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
,     Maximum=    6.3401E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2373E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5297E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5629E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9837E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3449E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8096E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0163E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2795E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8203E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9674E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7306E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8326E-02  at reduced coord.    0.7222    0.5000    0.2222
 Total charge density [el/Bohr^3]
,     Maximum=    6.3401E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    1.2373E-03  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    8.0000E+00
 Spin up density      [el/Bohr^3]
,     Maximum=    4.5297E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=    6.5629E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    4.9837E+00
 Spin down density    [el/Bohr^3]
,     Maximum=    2.3449E-01  at reduced coord.    0.8333    0.8333    0.8333
,     Minimum=    5.8096E-04  at reduced coord.    0.0000    0.0000    0.0000
,  Integrated=    3.0163E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
,     Maximum=    3.2795E-01  at reduced coord.    0.0000    0.8333    0.8333
,     Minimum=   -1.8203E-03  at reduced coord.    0.7222    0.5000    0.2222
,  Integrated=    1.9674E+00
 Relative magnetization (=zeta, between -1 and 1)
,     Maximum=    5.7306E-01  at reduced coord.    0.0000    0.8889    0.8889
,     Minimum=   -4.8326E-02  at reduced coord.    0.7222    0.5000    0.2222
 ETOT 30  -24.670792867767     0.00E+00 3.63E-04 1.33E-12 1.967
 scprqt: <Vxc>= -5.1673268E-01 hartree

 At SCF step   30       vres2   =  1.33E-12 < tolvrs=  1.00E-10 =>converged.

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  1.86261357E-02  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  1.86261357E-02  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  1.86261357E-02  sigma(2 1)=  0.00000000E+00

   1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
   1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ioarr: writing density data
ioarr: file name is Fe_o_DS2_DEN
ioarr: data written to disk file Fe_o_DS2_DEN
================================================================================

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


 outwf: write wavefunction to file Fe_o_DS2_WFK, with accesswff -1
 outwf with iomode: -1, cpu:     0.01, wall:     0.00

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  1.86261357E-02  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  1.86261357E-02  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  1.86261357E-02  sigma(2 1)=  0.00000000E+00

-Cartesian components of stress tensor (GPa)         [Pressure= -5.4800E+02 GPa]
- sigma(1 1)=  5.47999739E+02  sigma(3 2)=  0.00000000E+00
- sigma(2 2)=  5.47999739E+02  sigma(3 1)=  0.00000000E+00
- sigma(3 3)=  5.47999739E+02  sigma(2 1)=  0.00000000E+00

== END DATASET(S) ==============================================================
================================================================================
  
 -outvars: echo values of variables after computation  --------
            acell      5.4200000000E+00  5.4200000000E+00  5.4200000000E+00 Bohr
              amu      5.58470000E+01
        bs_loband1          0
        bs_loband2          0       0
             ecut      1.80000000E+01 Hartree
           etotal1    -2.4661707268E+01
           etotal2    -2.4670792868E+01
            fcart1    -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
            fcart2    -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-          fftalg         112
             iscf           5
           jdtset        1    2
              kpt      1.25000000E-01  1.25000000E-01  1.25000000E-01
                       3.75000000E-01  1.25000000E-01  1.25000000E-01
                      -1.25000000E-01  1.25000000E-01  1.25000000E-01
                      -3.75000000E-01  3.75000000E-01  1.25000000E-01
                      -3.75000000E-01 -3.75000000E-01  1.25000000E-01
                      -3.75000000E-01  3.75000000E-01  3.75000000E-01
         kptrlatt        4    0    0      0    4    0      0    0    4
          kptrlen      1.87754308E+01
P           mkmem           6
            natom           1
            nband1          8
            nband2          8
           ndtset           2
            ngfft          18      18      18
             nkpt           6
           nspden1          1
           nspden2          2
           nsppol1          1
           nsppol2          2
            nstep          50
             nsym          48
           ntypat           1
              occ1     2.000000  1.999891  1.999891  1.229151  1.229151  0.286756
                       0.000000  0.000000
                       1.999999  1.999987  1.998982  1.142097  0.970197  0.000001
                       0.000000  0.000000
                       2.000000  1.998522  1.997347  1.997347  1.951611  0.760699
                       0.000000  0.000000
                       2.000000  1.999757  1.999291  1.640524  0.091742  0.055543
                       0.000000  0.000000
                       1.999978  1.999978  1.999921  0.859639  0.859639  0.000000
                       0.000000  0.000000
                       1.999999  1.999995  0.595113  0.595113  0.115635  0.000000
                       0.000000  0.000000
              occ2     1.000000  0.999995  0.999995  0.983960  0.983960  0.694675
                       0.000000  0.000000
                       1.000000  0.999999  0.999881  0.983611  0.970152  0.000002
                       0.000000  0.000000
                       1.000000  0.999945  0.999891  0.999891  0.999261  0.963285
                       0.000000  0.000000
                       1.000000  0.999989  0.999961  0.990137  0.435333  0.332628
                       0.000000  0.000000
                       0.999999  0.999999  0.999995  0.933376  0.933376  0.000000
                       0.000000  0.000000
                       1.000000  1.000000  0.850805  0.850805  0.517177  0.000000
                       0.000000  0.000000
                       1.000000  0.997302  0.997302  0.008977  0.008977  0.002239
                       0.000000  0.000000
                       0.999990  0.999723  0.992359  0.006357  0.005633  0.000000
                       0.000000  0.000000
                       1.000000  0.949745  0.922917  0.922917  0.217576  0.003128
                       0.000000  0.000000
                       1.000000  0.993545  0.988810  0.041784  0.000486  0.000299
                       0.000000  0.000000
                       0.999607  0.999607  0.998396  0.007571  0.007571  0.000000
                       0.000000  0.000000
                       0.999983  0.999866  0.006180  0.006180  0.000639  0.000000
                       0.000000  0.000000
           occopt           3
           prtdos           1
            rprim     -5.0000000000E-01  5.0000000000E-01  5.0000000000E-01
                       5.0000000000E-01 -5.0000000000E-01  5.0000000000E-01
                       5.0000000000E-01  5.0000000000E-01 -5.0000000000E-01
           shiftk      5.00000000E-01  5.00000000E-01  5.00000000E-01
          spgroup         229
           spinat1     0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
           spinat2     0.0000000000E+00  0.0000000000E+00  4.0000000000E+00
           strten1     1.8895258935E-02  1.8895258935E-02  1.8895258935E-02
                       0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
           strten2     1.8626135669E-02  1.8626135669E-02  1.8626135669E-02
                       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
                      -1 -1 -1   0  0  1   0  1  0       1  1  1   0  0 -1   0 -1  0
                       0  1  0   1  0  0  -1 -1 -1       0 -1  0  -1  0  0   1  1  1
                       0  0  1  -1 -1 -1   1  0  0       0  0 -1   1  1  1  -1  0  0
                       0  1  0   1  0  0   0  0  1       0 -1  0  -1  0  0   0  0 -1
                      -1 -1 -1   0  0  1   1  0  0       1  1  1   0  0 -1  -1  0  0
                       1  0  0   0  1  0  -1 -1 -1      -1  0  0   0 -1  0   1  1  1
                       0  0  1  -1 -1 -1   0  1  0       0  0 -1   1  1  1   0 -1  0
                      -1 -1 -1   1  0  0   0  0  1       1  1  1  -1  0  0   0  0 -1
                       0  1  0   0  0  1   1  0  0       0 -1  0   0  0 -1  -1  0  0
                       1  0  0  -1 -1 -1   0  1  0      -1  0  0   1  1  1   0 -1  0
                       0  0  1   0  1  0  -1 -1 -1       0  0 -1   0 -1  0   1  1  1
                       1  0  0  -1 -1 -1   0  0  1      -1  0  0   1  1  1   0  0 -1
                       0  1  0   0  0  1  -1 -1 -1       0 -1  0   0  0 -1   1  1  1
                      -1 -1 -1   1  0  0   0  1  0       1  1  1  -1  0  0   0 -1  0
                       0  0  1   0  1  0   1  0  0       0  0 -1   0 -1  0  -1  0  0
                       0  1  0  -1 -1 -1   0  0  1       0 -1  0   1  1  1   0  0 -1
                       1  0  0   0  0  1  -1 -1 -1      -1  0  0   0  0 -1   1  1  1
                      -1 -1 -1   0  1  0   1  0  0       1  1  1   0 -1  0  -1  0  0
                       0  0  1   1  0  0   0  1  0       0  0 -1  -1  0  0   0 -1  0
                      -1 -1 -1   0  1  0   0  0  1       1  1  1   0 -1  0   0  0 -1
                       1  0  0   0  0  1   0  1  0      -1  0  0   0  0 -1   0 -1  0
                       0  1  0  -1 -1 -1   1  0  0       0 -1  0   1  1  1  -1  0  0
                       0  0  1   1  0  0  -1 -1 -1       0  0 -1  -1  0  0   1  1  1
           tolvrs      1.00000000E-10
           tsmear      1.00000000E-02 Hartree
            typat      1
              wtk        0.12500    0.18750    0.09375    0.37500    0.12500    0.09375
            znucl       26.00000

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

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

 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).

 [5] Towards a potential-based conjugate gradient algorithm for order-N self-consistent
 total energy calculations.
 X. Gonze, Phys. Rev. B 54, 4383 (1996).
 Comment : The potential-based conjugate-gradient algorithm, used when iscf=5, is not published.
 However, many elements of this algorithm have been explained in the paper above.

 Calculation completed.
.Delivered    0 WARNINGs and   1 COMMENTs to log file.
--- !FinalSummary
start_date: Tue Jun 28 16:47:28 2016
end_date: Tue Jun 28 16:47:43 2016
overall_cpu_time:          41.2
overall_wall_time:          15.3
...
