The ABINIT Users Mailing List ( CLOSED )

[Flamingo Chu <zhuxg02@hotmail.com>]

    Firstly, thanks Matthieu and Aldo for your kind help.
And I have do the spin-orbit coupling calculation following
the tutorial in the abinit package. I use the file tspin_5.in and
corresponding .files to calculate the effect of spin-orbit on the
system of only one tantalum in a large box. The log file of my
calculation is as follows:

========
  ABINIT
 
  Give name for formatted input file:
so.in
  Give name for formatted output file:
so.out
  Give root name for generic input files:
soi
  Give root name for generic output files:
soo
  Give root name for generic temporary files:
so

.Version 5.3.4  of ABINIT
.(sequential version, prepared for a i486_linux_UNKNOWN computer)

.Copyright (C) 1998-2007 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 : Sat 16 May 2009.
 
- input  file    -> so.in
- output file    -> so.out
- root for input  files -> soi
- root for output files -> soo

 instrng :    29 lines of input have been read

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   1 , psp file is ../../../Psps_for_tests/73ta.hghsc
  read the values zionpsp= 13.0 , pspcod=   3 , lmax=   2

 iofn2 : deduce mpsang  =   3, n1xccc  =   0.

 invars1m : enter jdtset=     1
 ingeo : takes atomic coordinates from input array xred
 symspgr : the symmetry operation no.   1 is the identity
 symspgr : the symmetry operation no.   2 is an inversion
 symaxes : the symmetry operation no.   3 is a 2-axis
 symplanes : the symmetry operation no.   4 is a mirror plane
 symaxes : the symmetry operation no.   5 is a 2-axis
 symplanes : the symmetry operation no.   6 is a mirror plane
 symaxes : the symmetry operation no.   7 is a 2-axis
 symplanes : the symmetry operation no.   8 is a mirror plane
 symplanes : the symmetry operation no.   9 is a mirror plane
 symaxes : the symmetry operation no.  10 is a 2-axis
 symspgr : the symmetry operation no.  11 is a -4 axis
 symaxes : the symmetry operation no.  12 is a 4-axis
 symplanes : the symmetry operation no.  13 is a mirror plane
 symaxes : the symmetry operation no.  14 is a 2-axis
 symspgr : the symmetry operation no.  15 is a -4 axis
 symaxes : the symmetry operation no.  16 is a 4-axis
 symaxes : the symmetry operation no.  17 is a 3-axis
 symspgr : the symmetry operation no.  18 is a -3 axis
 symaxes : the symmetry operation no.  19 is a 3-axis
 symspgr : the symmetry operation no.  20 is a -3 axis
 symaxes : the symmetry operation no.  21 is a 3-axis
 symspgr : the symmetry operation no.  22 is a -3 axis
 symaxes : the symmetry operation no.  23 is a 3-axis
 symspgr : the symmetry operation no.  24 is a -3 axis
 symplanes : the symmetry operation no.  25 is a mirror plane
 symaxes : the symmetry operation no.  26 is a 2-axis
 symspgr : the symmetry operation no.  27 is a -4 axis
 symaxes : the symmetry operation no.  28 is a 4-axis
 symspgr : the symmetry operation no.  29 is a -4 axis
 symaxes : the symmetry operation no.  30 is a 4-axis
 symplanes : the symmetry operation no.  31 is a mirror plane
 symaxes : the symmetry operation no.  32 is a 2-axis
 symaxes : the symmetry operation no.  33 is a 3-axis
 symspgr : the symmetry operation no.  34 is a -3 axis
 symaxes : the symmetry operation no.  35 is a 3-axis
 symspgr : the symmetry operation no.  36 is a -3 axis
 symaxes : the symmetry operation no.  37 is a 3-axis
 symspgr : the symmetry operation no.  38 is a -3 axis
 symaxes : the symmetry operation no.  39 is a 3-axis
 symspgr : the symmetry operation no.  40 is a -3 axis
 symplanes : the symmetry operation no.  41 is a mirror plane
 symaxes : the symmetry operation no.  42 is a 2-axis
 symplanes : the symmetry operation no.  43 is a mirror plane
 symaxes : the symmetry operation no.  44 is a 2-axis
 symspgr : the symmetry operation no.  45 is a -4 axis
 symaxes : the symmetry operation no.  46 is a 4-axis
 symspgr : the symmetry operation no.  47 is a -4 axis
 symaxes : the symmetry operation no.  48 is a 4-axis
 symspgr : the symmetry operation no.  49 is a pure translation
 symspgr : the symmetry operation no.  50 is an inversion
 symaxes : the symmetry operation no.  51 is a 2_1-axis
 symplanes : the symmetry operation no.  52 is an n plane
 symaxes : the symmetry operation no.  53 is a 2_1-axis
 symplanes : the symmetry operation no.  54 is an n plane
 symaxes : the symmetry operation no.  55 is a 2_1-axis
 symplanes : the symmetry operation no.  56 is an n plane
 symplanes : the symmetry operation no.  57 is an n plane
 symaxes : the symmetry operation no.  58 is a 2-axis
 symspgr : the symmetry operation no.  59 is a -4 axis
 symaxes : the symmetry operation no.  60 is a 4_2-axis
 symplanes : the symmetry operation no.  61 is an a,b, or c plane
 symaxes : the symmetry operation no.  62 is a 2_1-axis
 symspgr : the symmetry operation no.  63 is a -4 axis
 symaxes : the symmetry operation no.  64 is a 4_2-axis
 symaxes : the symmetry operation no.  65 is a 3-axis
 symspgr : the symmetry operation no.  66 is a -3 axis
 symaxes : the symmetry operation no.  67 is a 3, 3_1 or 3_2 axis
 symspgr : the symmetry operation no.  68 is a -3 axis
 symaxes : the symmetry operation no.  69 is a 3, 3_1 or 3_2 axis
 symspgr : the symmetry operation no.  70 is a -3 axis
 symaxes : the symmetry operation no.  71 is a 3, 3_1 or 3_2 axis
 symspgr : the symmetry operation no.  72 is a -3 axis
 symplanes : the symmetry operation no.  73 is an n plane
 symaxes : the symmetry operation no.  74 is a 2-axis
 symspgr : the symmetry operation no.  75 is a -4 axis
 symaxes : the symmetry operation no.  76 is a 4_2-axis
 symspgr : the symmetry operation no.  77 is a -4 axis
 symaxes : the symmetry operation no.  78 is a 4_2-axis
 symplanes : the symmetry operation no.  79 is an a,b, or c plane
 symaxes : the symmetry operation no.  80 is a 2_1-axis
 symaxes : the symmetry operation no.  81 is a 3-axis
 symspgr : the symmetry operation no.  82 is a -3 axis
 symaxes : the symmetry operation no.  83 is a 3, 3_1 or 3_2 axis
 symspgr : the symmetry operation no.  84 is a -3 axis
 symaxes : the symmetry operation no.  85 is a 3, 3_1 or 3_2 axis
 symspgr : the symmetry operation no.  86 is a -3 axis
 symaxes : the symmetry operation no.  87 is a 3, 3_1 or 3_2 axis
 symspgr : the symmetry operation no.  88 is a -3 axis
 symplanes : the symmetry operation no.  89 is an n plane
 symaxes : the symmetry operation no.  90 is a 2-axis
 symplanes : the symmetry operation no.  91 is an a,b, or c plane
 symaxes : the symmetry operation no.  92 is a 2_1-axis
 symspgr : the symmetry operation no.  93 is a -4 axis
 symaxes : the symmetry operation no.  94 is a 4_2-axis
 symspgr : the symmetry operation no.  95 is a -4 axis
 symaxes : the symmetry operation no.  96 is a 4_2-axis
 symspgr : spgroup= 229  Im -3 m   (=Oh^9)
 inkpts: Sum of    1 k point weights is    1.000000

 inkpts : istwfk preprocessed, gives following first values (max. 6): 1
 invars1: mkmem  undefined in the input file. Use default mkmem  = nkpt
 invars1: With nkpt_me=    1 and mkmem  =     1, ground state wf handled in core.
 invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
 invars1: With nkpt_me=    1 and mkqmem =     1, ground state wf handled in core.
 invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
 invars1: With nkpt_me=    1 and mk1mem =     1, ground state wf handled in core.

 invars1m : enter jdtset=     2
 ingeo : takes atomic coordinates from input array xred
 symspgr : the symmetry operation no.   1 is the identity
 symspgr : the symmetry operation no.   2 is an inversion
 symaxes : the symmetry operation no.   3 is a 2-axis
 symplanes : the symmetry operation no.   4 is a mirror plane
 symaxes : the symmetry operation no.   5 is a 2-axis
 symplanes : the symmetry operation no.   6 is a mirror plane
 symaxes : the symmetry operation no.   7 is a 2-axis
 symplanes : the symmetry operation no.   8 is a mirror plane
 symplanes : the symmetry operation no.   9 is a mirror plane
 symaxes : the symmetry operation no.  10 is a 2-axis
 symspgr : the symmetry operation no.  11 is a -4 axis
 symaxes : the symmetry operation no.  12 is a 4-axis
 symplanes : the symmetry operation no.  13 is a mirror plane
 symaxes : the symmetry operation no.  14 is a 2-axis
 symspgr : the symmetry operation no.  15 is a -4 axis
 symaxes : the symmetry operation no.  16 is a 4-axis
 symaxes : the symmetry operation no.  17 is a 3-axis
 symspgr : the symmetry operation no.  18 is a -3 axis
 symaxes : the symmetry operation no.  19 is a 3-axis
 symspgr : the symmetry operation no.  20 is a -3 axis
 symaxes : the symmetry operation no.  21 is a 3-axis
 symspgr : the symmetry operation no.  22 is a -3 axis
 symaxes : the symmetry operation no.  23 is a 3-axis
 symspgr : the symmetry operation no.  24 is a -3 axis
 symplanes : the symmetry operation no.  25 is a mirror plane
 symaxes : the symmetry operation no.  26 is a 2-axis
 symspgr : the symmetry operation no.  27 is a -4 axis
 symaxes : the symmetry operation no.  28 is a 4-axis
 symspgr : the symmetry operation no.  29 is a -4 axis
 symaxes : the symmetry operation no.  30 is a 4-axis
 symplanes : the symmetry operation no.  31 is a mirror plane
 symaxes : the symmetry operation no.  32 is a 2-axis
 symaxes : the symmetry operation no.  33 is a 3-axis
 symspgr : the symmetry operation no.  34 is a -3 axis
 symaxes : the symmetry operation no.  35 is a 3-axis
 symspgr : the symmetry operation no.  36 is a -3 axis
 symaxes : the symmetry operation no.  37 is a 3-axis
 symspgr : the symmetry operation no.  38 is a -3 axis
 symaxes : the symmetry operation no.  39 is a 3-axis
 symspgr : the symmetry operation no.  40 is a -3 axis
 symplanes : the symmetry operation no.  41 is a mirror plane
 symaxes : the symmetry operation no.  42 is a 2-axis
 symplanes : the symmetry operation no.  43 is a mirror plane
 symaxes : the symmetry operation no.  44 is a 2-axis
 symspgr : the symmetry operation no.  45 is a -4 axis
 symaxes : the symmetry operation no.  46 is a 4-axis
 symspgr : the symmetry operation no.  47 is a -4 axis
 symaxes : the symmetry operation no.  48 is a 4-axis
 symspgr : the symmetry operation no.  49 is a pure translation
 symspgr : the symmetry operation no.  50 is an inversion
 symaxes : the symmetry operation no.  51 is a 2_1-axis
 symplanes : the symmetry operation no.  52 is an n plane
 symaxes : the symmetry operation no.  53 is a 2_1-axis
 symplanes : the symmetry operation no.  54 is an n plane
 symaxes : the symmetry operation no.  55 is a 2_1-axis
 symplanes : the symmetry operation no.  56 is an n plane
 symplanes : the symmetry operation no.  57 is an n plane
 symaxes : the symmetry operation no.  58 is a 2-axis
 symspgr : the symmetry operation no.  59 is a -4 axis
 symaxes : the symmetry operation no.  60 is a 4_2-axis
 symplanes : the symmetry operation no.  61 is an a,b, or c plane
 symaxes : the symmetry operation no.  62 is a 2_1-axis
 symspgr : the symmetry operation no.  63 is a -4 axis
 symaxes : the symmetry operation no.  64 is a 4_2-axis
 symaxes : the symmetry operation no.  65 is a 3-axis
 symspgr : the symmetry operation no.  66 is a -3 axis
 symaxes : the symmetry operation no.  67 is a 3, 3_1 or 3_2 axis
 symspgr : the symmetry operation no.  68 is a -3 axis
 symaxes : the symmetry operation no.  69 is a 3, 3_1 or 3_2 axis
 symspgr : the symmetry operation no.  70 is a -3 axis
 symaxes : the symmetry operation no.  71 is a 3, 3_1 or 3_2 axis
 symspgr : the symmetry operation no.  72 is a -3 axis
 symplanes : the symmetry operation no.  73 is an n plane
 symaxes : the symmetry operation no.  74 is a 2-axis
 symspgr : the symmetry operation no.  75 is a -4 axis
 symaxes : the symmetry operation no.  76 is a 4_2-axis
 symspgr : the symmetry operation no.  77 is a -4 axis
 symaxes : the symmetry operation no.  78 is a 4_2-axis
 symplanes : the symmetry operation no.  79 is an a,b, or c plane
 symaxes : the symmetry operation no.  80 is a 2_1-axis
 symaxes : the symmetry operation no.  81 is a 3-axis
 symspgr : the symmetry operation no.  82 is a -3 axis
 symaxes : the symmetry operation no.  83 is a 3, 3_1 or 3_2 axis
 symspgr : the symmetry operation no.  84 is a -3 axis
 symaxes : the symmetry operation no.  85 is a 3, 3_1 or 3_2 axis
 symspgr : the symmetry operation no.  86 is a -3 axis
 symaxes : the symmetry operation no.  87 is a 3, 3_1 or 3_2 axis
 symspgr : the symmetry operation no.  88 is a -3 axis
 symplanes : the symmetry operation no.  89 is an n plane
 symaxes : the symmetry operation no.  90 is a 2-axis
 symplanes : the symmetry operation no.  91 is an a,b, or c plane
 symaxes : the symmetry operation no.  92 is a 2_1-axis
 symspgr : the symmetry operation no.  93 is a -4 axis
 symaxes : the symmetry operation no.  94 is a 4_2-axis
 symspgr : the symmetry operation no.  95 is a -4 axis
 symaxes : the symmetry operation no.  96 is a 4_2-axis
 symspgr : spgroup= 229  Im -3 m   (=Oh^9)
 inkpts: Sum of    1 k point weights is    1.000000

 inkpts : istwfk preprocessed, gives following first values (max. 6): 1
 invars1: mkmem  undefined in the input file. Use default mkmem  = nkpt
 invars1: With nkpt_me=    1 and mkmem  =     1, ground state wf handled in core.
 invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
 invars1: With nkpt_me=    1 and mkqmem =     1, ground state wf handled in core.
 invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
 invars1: With nkpt_me=    1 and mk1mem =     1, ground state wf handled in core.

 DATASET    1 : space group Im -3 m (#229); Bravais cI (body-center cubic)
 inkpts: Sum of    1 k point weights is    1.000000

 inkpts : istwfk preprocessed, gives following first values (max. 6): 1
 chkneu : initialized the occupation numbers for occopt=    7
    spin-unpolarized case :
  2.00  2.00  2.00  2.00  2.00  2.00  1.00  0.00  0.00  0.00  0.00  0.00
  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
  0.00  0.00
 For input ecut=  1.000000E+01 best grid ngfft=      40      40      40
       max ecut=  1.171193E+01
 getng: value of mgfft=      40 and nfft=       64000
 getng: values of ngfft(4),ngfft(5),ngfft(6)      41      41      40
 getmpw: optimal value of mpw=    2491

 getdim_nloc : deduce lmnmax  =  19, lnmax  =   7,
                      lmnmaxso=  38, lnmaxso=  12.
 memory : analysis of memory needs
================================================================================
 Values of the parameters that define the memory need for DATASET  1.
   intxc =         1  ionmov =         0    iscf =         5     ixc =         2
  lmnmax =         7   lnmax =         7   mband =        26  mffmem =         1
P  mgfft =        40   mkmem =         1 mpssoang=         3     mpw =      2491
  mqgrid =      3001   natom =         1    nfft =     64000    nkpt =         1
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =         1
    nsym =        48  n1xccc =         0  ntypat =         1  occopt =         7
================================================================================
P This job should need less than                      17.643 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
  WF disk file :      0.990 Mbytes ; DEN or POT disk file :      0.490 Mbytes.
================================================================================

 Biggest array : f_fftgr(disk), with      4.8848 MBytes.
 memana : allocated an array of      4.885 Mbytes, for testing purposes.
 memana : allocated      17.643 Mbytes, for testing purposes.
 The job will continue.

 DATASET    2 : space group Im -3 m (#229); Bravais cI (body-center cubic)
 inkpts: Sum of    1 k point weights is    1.000000

 inkpts : istwfk preprocessed, gives following first values (max. 6): 1
 chkneu : initialized the occupation numbers for occopt=    7
    spin-unpolarized case :
  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
  1.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
  0.00  0.00
 For input ecut=  1.000000E+01 best grid ngfft=      40      40      40
       max ecut=  1.171193E+01
 getng: value of mgfft=      40 and nfft=       64000
 getng: values of ngfft(4),ngfft(5),ngfft(6)      41      41      40
 getmpw: optimal value of mpw=    2491

 getdim_nloc : deduce lmnmax  =  19, lnmax  =   7,
                      lmnmaxso=  38, lnmaxso=  12.
 memory : analysis of memory needs
================================================================================
 Values of the parameters that define the memory need for DATASET  2.
   intxc =         1  ionmov =         0    iscf =         5     ixc =         2
  lmnmax =         7   lnmax =         7   mband =        26  mffmem =         1
P  mgfft =        40   mkmem =         1 mpssoang=         3     mpw =      2491
  mqgrid =      3001   natom =         1    nfft =     64000    nkpt =         1
  nloalg =         4  nspden =         1 nspinor =         2  nsppol =         1
    nsym =        48  n1xccc =         0  ntypat =         1  occopt =         7
================================================================================
P This job should need less than                      18.898 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
  WF disk file :      0.990 Mbytes ; DEN or POT disk file :      0.490 Mbytes.
================================================================================

 Biggest array : f_fftgr(disk), with      4.8848 MBytes.
 memana : allocated an array of      4.885 Mbytes, for testing purposes.
 memana : allocated      18.898 Mbytes, for testing purposes.
 The job will continue.
 -outvars: echo values of preprocessed input variables --------
     acell    1.5000000000E+01  1.5000000000E+01  1.5000000000E+01 Bohr
       amu    1.80947900E+02
      ecut    1.00000000E+01 Hartree
    enunit         2
     intxc         1
      iscf         5
    istwfk      1
       ixc         2
    jdtset      1    2
P    mkmem         1
     natom         1
     nband        26
    ndtset         2
     ngfft        40      40      40
      nkpt         1
     nline         5
   nspinor1        1
   nspinor2        2
     nstep        10
      nsym        48
    ntypat         1
       occ1   2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              1.000000  0.000000  0.000000  0.000000  0.000000  0.000000
              0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
              0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
              0.000000  0.000000
       occ2   1.000000  1.000000  1.000000  1.000000  1.000000  1.000000
              1.000000  1.000000  1.000000  1.000000  1.000000  1.000000
              1.000000  0.000000  0.000000  0.000000  0.000000  0.000000
              0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
              0.000000  0.000000
    occopt         7
     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
   spgroup       229
    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
    toldfe    1.00000000E-07 Hartree
    tsmear    1.00000000E-02 Hartree
     typat    1
     znucl     73.00000

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

 chkinp: machine precision is   2.2204460492503131E-16

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

 chkinp: Checking input parameters for consistency, jdtset= 2.

================================================================================
== DATASET  1 ==================================================================

 dtsetcopy : copying area  algalch    the actual size (           1 ) of the index (           1 )  differs from its standard size (           0 )
 dtsetcopy : this could be a bug
 dtsetcopy : copying area  kberry     the actual size (          20 ) of the index (           2 )  differs from its standard size (           1 )
 dtsetcopy : this could be a bug
 dtsetcopy : copying area  mixalch    the actual size (           1 ) of the index (           1 )  differs from its standard size (           0 )
 dtsetcopy : this could be a bug
 dtsetcopy : copying area  mixalch    the actual size (           1 ) of the index (           2 )  differs from its standard size (           0 )
 dtsetcopy : this could be a bug
 dtsetcopy : copying area  shiftk     the actual size (           8 ) of the index (           2 )  differs from its standard size (           1 )
 dtsetcopy : this could be a bug

 getdim_nloc : deduce lmnmax  =  19, lnmax  =   7,
                      lmnmaxso=  38, lnmaxso=  12.
 Unit cell volume ucvol=  1.6875000E+03 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=  40  40  40
         ecut(hartree)=     10.000   => boxcut(ratio)=   2.16443
- pspatm: opening atomic psp file    ../../../Psps_for_tests/73ta.hghsc
 Hartwigsen-Goedecker-Hutter psp for Ta,  from PRB58, 3641 (1998) paper
  73.00000  13.00000    992211                znucl, zion, pspdat
    3    2    2    0      2001   0.00000      pspcod,pspxc,lmax,lloc,mmax,r2well
 rloc=   0.5500000
 cc1 =   4.5462360; cc2 =   0.7794220; cc3 =   0.0000000; cc4 =   0.0000000
 rrs =   0.4218530; h11s=   2.7081360; h22s=  -5.7909590; h33s=   0.9476630
 rrp =   0.4613450; h11p=  -0.7248530; h22p=  -2.2152110; h33p=   0.0000000
                    k11p=   0.6499920; k22p=  -0.3363710; k33p=  -0.1013220
 rrd =   0.4109940; h11d=   1.3484950; h22d=  -5.3869470; h33d=   0.0000000
                    k11d=   0.2053440; k22d=  -0.1023530; k33d=   0.0000000
-  Local part computed in reciprocal space.

 pspatm : COMMENT -
  the projectors are not normalized,
  so that the KB energies are not consistent with
  definition in PRB44, 8503 (1991).
  However, this does not influence the results obtained hereafter.
 pspatm: epsatm=   42.74837152
         --- l  ekb(1:nproj) -->
             0   -1.703580    0.266039    0.869318
             1   -0.395101   -0.040532
             2   -0.172469    0.059039
 pspatm: atomic psp has been read  and splines computed

   5.55728830E+02                                ecore*ucvol(ha*bohr**3)
 wfconv:    26 bands initialized randomly with npw=  2491, for ikpt=     1

 setup2: Arith. and geom. avg. npw (full set) are    2491.000    2491.000
 symatm: atom number    1 is reached starting at atom
   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
 initro : for itypat=  1, take decay length=      0.8000,
 initro : indeed, coreel=     60.0000, nval= 13 and densty=  0.0000E+00.

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

     iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  40  40  40
         ecut(hartree)=     10.000   => boxcut(ratio)=   2.16443

 ewald : nr and ng are    1 and   25

 ITER STEP NUMBER     1
 vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 0  1

 Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band residuals:
 res:  2.02E+00  1.33E+00  1.75E+00  1.54E+00  1.46E+00  9.53E-01  4.54E-01  2.51E-01
 res:  2.53E-01  2.42E-01  1.67E-01  1.69E-01  1.73E-01  1.34E-01  1.31E-01  1.06E-01
 res:  9.41E-02  1.89E-01  1.56E-01  5.68E-02  7.19E-02  5.00E-02  8.08E-02  9.13E-02
 res:  1.41E-01  5.87E-02
 ene: -2.82E+00 -1.73E+00 -1.69E+00 -1.65E+00 -1.97E-01 -1.81E-01 -1.77E-01 -1.72E-01
 ene: -1.55E-01 -7.33E-02  8.17E-02  8.90E-02  1.12E-01  1.25E-01  1.97E-01  2.04E-01
 ene:  2.11E-01  2.18E-01  2.34E-01  2.54E-01  2.74E-01  3.43E-01  3.77E-01  4.44E-01
 ene:  5.67E-01  6.04E-01
 res:  5.07E-03  3.16E-03  4.47E-03  4.61E-03  6.19E-04  8.35E-04  9.35E-04  1.17E-03
 res:  2.57E-03  2.72E-03  8.15E-04  1.05E-03  3.34E-03  1.64E-03  3.99E-04  6.98E-04
 res:  1.35E-03  1.31E-03  1.49E-03  3.48E-03  2.35E-03  5.72E-03  3.13E-03  3.27E-03
 res:  3.31E-03  2.54E-03
 ene: -2.94E+00 -1.86E+00 -1.86E+00 -1.86E+00 -2.24E-01 -2.24E-01 -2.23E-01 -2.23E-01
 ene: -2.22E-01 -1.42E-01  5.27E-02  5.29E-02  5.59E-02  7.74E-02  1.82E-01  1.83E-01
 ene:  1.85E-01  1.93E-01  1.94E-01  1.94E-01  1.96E-01  1.98E-01  3.19E-01  3.23E-01
 ene:  3.27E-01  3.53E-01
     eigenvalues (hartree) for   26  bands
              after    3 non-SCF iterations with    5 CG line minimizations
 -2.9360E+00 -1.8626E+00 -1.8623E+00 -1.8616E+00 -2.2396E-01 -2.2380E-01
 -2.2332E-01 -2.2304E-01 -2.2215E-01 -1.4215E-01  5.2675E-02  5.2921E-02
  5.5906E-02  7.7405E-02  1.8203E-01  1.8255E-01  1.8490E-01  1.9294E-01
  1.9367E-01  1.9440E-01  1.9611E-01  1.9753E-01  3.1936E-01  3.2307E-01
  3.2718E-01  3.5334E-01
 newocc : new Fermi energy is      -0.223255 , with nelect=     13.000000
  Number of bissection calls =  51
 newocc : computed new occ. numbers for occopt=    7 , spin-unpolarized case.
 2.000 2.000 2.000 2.000 1.079 1.062 1.008 0.976 0.875 0.000 0.000 0.000
 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
 0.000 0.000
 mkrho : number of one-way 3D ffts skipped in mkrho until now =      17

,Min el dens=  2.4144E-06 el/bohr^3 at reduced coord.  0.7500  0.5000  0.2500
,Max el dens=  8.8313E-01 el/bohr^3 at reduced coord.  0.0000  0.9500  0.9500

,Min el dens=  2.4144E-06 el/bohr^3 at reduced coord.  0.7500  0.5000  0.2500
,Max el dens=  8.8313E-01 el/bohr^3 at reduced coord.  0.0000  0.9500  0.9500
 ETOT  1  -56.856030965141    -5.686E+01 5.723E-03 1.454E+03 0.000E+00 0.000E+00
 scprqt: <Vxc>= -7.8029079E-02 hartree
 scfcge:
 scfcge:istep-iline_cge-ilinmin lambda      etot             resid
 scfcge: actual     1-0-0   0.0000E+00 -5.685603096514E+01  4.0053E+02

 ITER STEP NUMBER     2
 vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 0  2

 Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band residuals:
 res:  2.69E-02  1.81E-02  1.84E-02  1.80E-02  4.79E-03  5.32E-03  4.56E-03  4.64E-03
 res:  4.43E-03  2.10E-02  1.45E-02  1.44E-02  1.46E-02  6.63E-03  4.44E-03  4.41E-03
 res:  4.37E-03  2.37E-03  1.38E-03  8.86E-04  5.62E-04  5.86E-04  3.62E-03  3.55E-03
 res:  3.04E-03  3.61E-03
 ene: -2.13E+00 -1.18E+00 -1.18E+00 -1.18E+00 -9.94E-02  1.81E-02  1.81E-02  1.82E-02
 ene:  2.28E-02  2.63E-02  7.16E-02  7.17E-02  7.18E-02  9.07E-02  1.79E-01  1.79E-01
 ene:  1.79E-01  1.99E-01  2.01E-01  2.04E-01  2.04E-01  2.04E-01  3.13E-01  3.13E-01
 ene:  3.13E-01  3.46E-01
 res:  3.34E-06  3.03E-06  4.05E-06  4.91E-06  4.64E-07  2.40E-08  5.00E-08  1.29E-06
 res:  5.81E-07  2.75E-05  2.40E-07  1.36E-06  2.10E-06  9.36E-07  2.28E-10  1.54E-09
 res:  3.41E-08  7.12E-07  1.01E-05  8.73E-08  8.63E-08  6.53E-08  8.49E-09  7.44E-08
 res:  5.41E-07  1.41E-06
 ene: -2.13E+00 -1.18E+00 -1.18E+00 -1.18E+00 -9.96E-02  1.80E-02  1.80E-02  1.80E-02
 ene:  2.22E-02  2.22E-02  7.15E-02  7.15E-02  7.15E-02  9.06E-02  1.79E-01  1.79E-01
 ene:  1.79E-01  1.99E-01  1.99E-01  2.04E-01  2.04E-01  2.04E-01  3.13E-01  3.13E-01
 ene:  3.13E-01  3.44E-01
     eigenvalues (hartree) for   26  bands
              after    3 non-SCF iterations with    5 CG line minimizations
 -2.1279E+00 -1.1842E+00 -1.1842E+00 -1.1842E+00 -9.9592E-02  1.8035E-02
  1.8035E-02  1.8035E-02  2.2245E-02  2.2246E-02  7.1524E-02  7.1524E-02
  7.1524E-02  9.0595E-02  1.7904E-01  1.7904E-01  1.7904E-01  1.9910E-01
  1.9911E-01  2.0389E-01  2.0389E-01  2.0389E-01  3.1274E-01  3.1274E-01
  3.1274E-01  3.4439E-01
 newocc : new Fermi energy is       0.015843 , with nelect=     13.000000
  Number of bissection calls =  54
 newocc : computed new occ. numbers for occopt=    7 , spin-unpolarized case.
 2.000 2.000 2.000 2.000 2.000 0.757 0.757 0.756 0.365 0.365 0.000 0.000
 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
 0.000 0.000
 mkrho : number of one-way 3D ffts skipped in mkrho until now =      33

,Min el dens=  1.4646E-04 el/bohr^3 at reduced coord.  0.7250  0.5000  0.2250
,Max el dens=  6.7033E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750

,Min el dens=  1.4646E-04 el/bohr^3 at reduced coord.  0.7250  0.5000  0.2250
,Max el dens=  6.7033E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750
 ETOT  2  -57.856627410148    -1.001E+00 2.754E-05 2.806E+02 0.000E+00 0.000E+00
 scprqt: <Vxc>= -1.4607965E-01 hartree
 findmin : lambda_predict   7.0195E-01 etotal_predict  -5.8055243700E+01
 scfcge: actual     2-0-1   1.0000E+00 -5.785662741015E+01  7.1829E+01
 scfcge: predict            7.0195E-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; k pt #    1  k=  0.00000  0.00000  0.00000  band residuals:
 res:  2.93E-03  2.30E-03  2.30E-03  2.30E-03  1.85E-03  1.17E-03  1.17E-03  1.17E-03
 res:  6.38E-04  6.36E-04  1.86E-03  1.86E-03  1.86E-03  1.13E-03  1.08E-08  1.08E-08
 res:  1.08E-08  6.19E-04  6.18E-04  1.15E-03  1.15E-03  1.15E-03  4.36E-04  4.36E-04
 res:  4.36E-04  3.42E-04
 ene: -2.43E+00 -1.45E+00 -1.45E+00 -1.45E+00 -1.79E-01 -1.03E-01 -1.03E-01 -1.03E-01
 ene: -1.02E-01 -1.02E-01 -4.08E-03 -4.08E-03 -4.08E-03  1.59E-02  1.13E-01  1.13E-01
 ene:  1.13E-01  1.21E-01  1.21E-01  1.21E-01  1.24E-01  1.24E-01  2.45E-01  2.45E-01
 ene:  2.45E-01  2.76E-01
     eigenvalues (hartree) for   26  bands
              after    2 non-SCF iterations with    5 CG line minimizations
 -2.4325E+00 -1.4468E+00 -1.4468E+00 -1.4468E+00 -1.7920E-01 -1.0316E-01
 -1.0316E-01 -1.0316E-01 -1.0154E-01 -1.0154E-01 -4.0835E-03 -4.0834E-03
 -4.0834E-03  1.5866E-02  1.1326E-01  1.1326E-01  1.1326E-01  1.2141E-01
  1.2141E-01  1.2141E-01  1.2446E-01  1.2446E-01  2.4461E-01  2.4461E-01
  2.4461E-01  2.7620E-01
 newocc : new Fermi energy is      -0.106246 , with nelect=     13.000000
  Number of bissection calls =  52
 newocc : computed new occ. numbers for occopt=    7 , spin-unpolarized case.
 2.000 2.000 2.000 2.000 2.000 0.663 0.663 0.663 0.506 0.506 0.000 0.000
 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
 0.000 0.000
 mkrho : number of one-way 3D ffts skipped in mkrho until now =      49

,Min el dens=  1.0754E-04 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2899E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750

,Min el dens=  1.0754E-04 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2899E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750
 ETOT  3  -58.027903998574    -1.713E-01 2.926E-03 8.267E+00 0.000E+00 0.000E+00
 scprqt: <Vxc>= -1.3516291E-01 hartree
 findmin : lambda_predict   6.7086E-01 etotal_predict  -5.8029450891E+01
 scfcge: actual     3-0-2   7.0195E-01 -5.802790399857E+01  1.8909E+00
 scfcge: predict            6.7086E-01 suff. close => next line, ilinear= 0
 scfcge:
 scfcge: start      3-1-0   0.0000E+00 -5.802790399857E+01  1.8909E+00

 ITER STEP NUMBER     4
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  4

 Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band residuals:
 res:  7.18E-07  1.53E-05  1.53E-05  1.53E-05  1.61E-06  4.54E-05  4.54E-05  4.54E-05
 res:  2.87E-05  2.87E-05  1.31E-05  1.31E-05  1.31E-05  6.91E-06  3.78E-08  3.78E-08
 res:  3.78E-08  4.45E-05  4.45E-05  4.45E-05  2.90E-05  2.90E-05  2.50E-06  2.50E-06
 res:  2.50E-06  5.75E-06
 ene: -2.45E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.70E-01 -1.07E-01 -1.07E-01 -1.07E-01
 ene: -1.06E-01 -1.06E-01  5.96E-03  5.96E-03  5.96E-03  2.73E-02  1.26E-01  1.26E-01
 ene:  1.26E-01  1.28E-01  1.28E-01  1.28E-01  1.35E-01  1.35E-01  2.55E-01  2.55E-01
 ene:  2.55E-01  2.87E-01
     eigenvalues (hartree) for   26  bands
              after    2 non-SCF iterations with    5 CG line minimizations
 -2.4477E+00 -1.4641E+00 -1.4641E+00 -1.4641E+00 -1.6956E-01 -1.0716E-01
 -1.0716E-01 -1.0716E-01 -1.0622E-01 -1.0622E-01  5.9559E-03  5.9559E-03
  5.9560E-03  2.7343E-02  1.2558E-01  1.2558E-01  1.2558E-01  1.2829E-01
  1.2829E-01  1.2829E-01  1.3533E-01  1.3533E-01  2.5537E-01  2.5537E-01
  2.5537E-01  2.8679E-01
 newocc : new Fermi energy is      -0.110500 , with nelect=     13.000000
  Number of bissection calls =  52
 newocc : computed new occ. numbers for occopt=    7 , spin-unpolarized case.
 2.000 2.000 2.000 2.000 2.000 0.637 0.637 0.637 0.545 0.545 0.000 0.000
 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
 0.000 0.000
 mkrho : number of one-way 3D ffts skipped in mkrho until now =      65

,Min el dens=  1.0001E-04 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2950E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750

,Min el dens=  1.0001E-04 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2950E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750
 ETOT  4  -58.030231446042    -2.327E-03 4.537E-05 9.797E-01 0.000E+00 0.000E+00
 scprqt: <Vxc>= -1.3354521E-01 hartree
 nlinear, ilinear  0  0
 scfcge: actual     4-1-off 1.0000E+00 -5.803023144604E+01  1.4116E-01, end=1

 ITER STEP NUMBER     5
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  5

 Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band residuals:
 res:  3.08E-07  1.73E-07  1.73E-07  1.73E-07  4.60E-07  1.62E-08  1.63E-08  1.63E-08
 res:  1.23E-09  1.23E-09  1.47E-07  1.47E-07  1.47E-07  1.36E-06  1.37E-08  1.37E-08
 res:  1.37E-08  1.52E-08  1.52E-08  1.52E-08  3.04E-08  3.04E-08  5.38E-08  5.38E-08
 res:  5.38E-08  1.45E-06
 ene: -2.45E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.69E-01 -1.06E-01 -1.06E-01 -1.06E-01
 ene: -1.05E-01 -1.05E-01  6.80E-03  6.80E-03  6.80E-03  2.95E-02  1.28E-01  1.28E-01
 ene:  1.28E-01  1.29E-01  1.29E-01  1.29E-01  1.38E-01  1.38E-01  2.57E-01  2.57E-01
 ene:  2.57E-01  2.88E-01
     eigenvalues (hartree) for   26  bands
              after    2 non-SCF iterations with    5 CG line minimizations
 -2.4451E+00 -1.4619E+00 -1.4619E+00 -1.4619E+00 -1.6863E-01 -1.0622E-01
 -1.0622E-01 -1.0622E-01 -1.0517E-01 -1.0517E-01  6.8038E-03  6.8038E-03
  6.8039E-03  2.9505E-02  1.2777E-01  1.2777E-01  1.2777E-01  1.2914E-01
  1.2914E-01  1.2914E-01  1.3778E-01  1.3778E-01  2.5680E-01  2.5680E-01
  2.5680E-01  2.8834E-01
 newocc : new Fermi energy is      -0.109518 , with nelect=     13.000000
  Number of bissection calls =  52
 newocc : computed new occ. numbers for occopt=    7 , spin-unpolarized case.
 2.000 2.000 2.000 2.000 2.000 0.641 0.641 0.641 0.538 0.538 0.000 0.000
 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
 0.000 0.000
 mkrho : number of one-way 3D ffts skipped in mkrho until now =      81

,Min el dens=  9.7645E-05 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2909E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750

,Min el dens=  9.7645E-05 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2909E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750
 ETOT  5  -58.030246478355    -1.503E-05 1.446E-06 4.671E-01 0.000E+00 0.000E+00
 scprqt: <Vxc>= -1.3346175E-01 hartree
 nlinear, ilinear  0  0
 scfcge: actual     5-1-off 1.0000E+00 -5.803024647836E+01  5.3933E-02, end=1

 ITER STEP NUMBER     6
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  6

 Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band residuals:
 res:  1.40E-08  9.66E-09  9.66E-09  9.66E-09  1.80E-07  8.18E-09  8.18E-09  8.18E-09
 res:  3.31E-08  3.31E-08  5.76E-08  5.76E-08  5.76E-08  6.57E-07  6.30E-09  6.30E-09
 res:  6.30E-09  9.92E-09  9.92E-09  9.92E-09  4.70E-08  4.70E-08  5.29E-08  5.29E-08
 res:  5.29E-08  5.92E-07
 ene: -2.45E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.69E-01 -1.07E-01 -1.07E-01 -1.07E-01
 ene: -1.06E-01 -1.06E-01  6.20E-03  6.20E-03  6.20E-03  2.99E-02  1.28E-01  1.28E-01
 ene:  1.28E-01  1.29E-01  1.29E-01  1.29E-01  1.38E-01  1.38E-01  2.57E-01  2.57E-01
 ene:  2.57E-01  2.88E-01
     eigenvalues (hartree) for   26  bands
              after    2 non-SCF iterations with    5 CG line minimizations
 -2.4463E+00 -1.4630E+00 -1.4630E+00 -1.4630E+00 -1.6923E-01 -1.0702E-01
 -1.0702E-01 -1.0702E-01 -1.0596E-01 -1.0596E-01  6.2000E-03  6.2000E-03
  6.2001E-03  2.9865E-02  1.2822E-01  1.2822E-01  1.2822E-01  1.2872E-01
  1.2872E-01  1.2872E-01  1.3842E-01  1.3842E-01  2.5678E-01  2.5678E-01
  2.5678E-01  2.8842E-01
 newocc : new Fermi energy is      -0.110318 , with nelect=     13.000000
  Number of bissection calls =  52
 newocc : computed new occ. numbers for occopt=    7 , spin-unpolarized case.
 2.000 2.000 2.000 2.000 2.000 0.641 0.641 0.641 0.538 0.538 0.000 0.000
 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
 0.000 0.000
 mkrho : number of one-way 3D ffts skipped in mkrho until now =      97

,Min el dens=  9.5682E-05 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2925E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750

,Min el dens=  9.5682E-05 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2925E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750
 ETOT  6  -58.030259341818    -1.286E-05 6.565E-07 2.101E-01 0.000E+00 0.000E+00
 scprqt: <Vxc>= -1.3331025E-01 hartree
 nlinear, ilinear  0  0
  compute new search direction
 scfcge: actual     6-1-off 1.0000E+00 -5.803025934182E+01  2.2743E-02, end=2

 ITER STEP NUMBER     7
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  7

 Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band residuals:
 res:  5.83E-08  3.94E-08  3.94E-08  3.94E-08  6.17E-07  3.03E-08  3.03E-08  3.03E-08
 res:  1.17E-07  1.17E-07  2.06E-07  2.06E-07  2.06E-07  2.25E-06  2.18E-08  2.18E-08
 res:  2.18E-08  3.66E-08  3.66E-08  3.66E-08  1.66E-07  1.66E-07  1.86E-07  1.86E-07
 res:  1.86E-07  2.02E-06
 ene: -2.45E+00 -1.47E+00 -1.47E+00 -1.47E+00 -1.70E-01 -1.09E-01 -1.09E-01 -1.09E-01
 ene: -1.07E-01 -1.07E-01  5.07E-03  5.07E-03  5.07E-03  3.05E-02  1.28E-01  1.28E-01
 ene:  1.28E-01  1.29E-01  1.29E-01  1.29E-01  1.40E-01  1.40E-01  2.57E-01  2.57E-01
 ene:  2.57E-01  2.89E-01
     eigenvalues (hartree) for   26  bands
              after    2 non-SCF iterations with    5 CG line minimizations
 -2.4486E+00 -1.4651E+00 -1.4651E+00 -1.4651E+00 -1.7035E-01 -1.0853E-01
 -1.0853E-01 -1.0853E-01 -1.0746E-01 -1.0746E-01  5.0736E-03  5.0736E-03
  5.0737E-03  3.0512E-02  1.2792E-01  1.2792E-01  1.2792E-01  1.2905E-01
  1.2905E-01  1.2905E-01  1.3960E-01  1.3960E-01  2.5672E-01  2.5672E-01
  2.5672E-01  2.8859E-01
 newocc : new Fermi energy is      -0.111819 , with nelect=     13.000000
  Number of bissection calls =  52
 newocc : computed new occ. numbers for occopt=    7 , spin-unpolarized case.
 2.000 2.000 2.000 2.000 2.000 0.642 0.642 0.642 0.537 0.537 0.000 0.000
 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
 0.000 0.000
 mkrho : number of one-way 3D ffts skipped in mkrho until now =     113

,Min el dens=  9.2167E-05 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2955E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750

,Min el dens=  9.2167E-05 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2955E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750
 ETOT  7  -58.030268551460    -9.210E-06 2.247E-06 1.139E-02 0.000E+00 0.000E+00
 scprqt: <Vxc>= -1.3302940E-01 hartree
 findmin : lambda_predict   2.8734E+00 etotal_predict  -5.8030268552E+01
 scfcge: actual     7-1-1   2.8917E+00 -5.803026855146E+01  3.8159E-03
 scfcge: predict            2.8734E+00 suff. close => next line, ilinear= 1
 scfcge:
 scfcge: start      7-2-0   0.0000E+00 -5.803026855146E+01  3.8159E-03

 ITER STEP NUMBER     8
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  8

 Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band residuals:
 res:  3.55E-07  2.52E-07  2.52E-07  2.52E-07  2.46E-07  3.06E-08  3.06E-08  3.06E-08
 res:  1.82E-08  1.82E-08  2.27E-07  2.27E-07  2.27E-07  1.35E-07  2.81E-08  2.81E-08
 res:  2.81E-08  2.76E-10  2.76E-10  2.76E-10  1.72E-08  1.72E-08  7.52E-08  7.52E-08
 res:  7.52E-08  3.35E-08
 ene: -2.45E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.70E-01 -1.08E-01 -1.08E-01 -1.08E-01
 ene: -1.07E-01 -1.07E-01  5.11E-03  5.11E-03  5.11E-03  3.08E-02  1.28E-01  1.28E-01
 ene:  1.28E-01  1.29E-01  1.29E-01  1.29E-01  1.40E-01  1.40E-01  2.57E-01  2.57E-01
 ene:  2.57E-01  2.89E-01
     eigenvalues (hartree) for   26  bands
              after    2 non-SCF iterations with    5 CG line minimizations
 -2.4463E+00 -1.4633E+00 -1.4633E+00 -1.4633E+00 -1.7035E-01 -1.0813E-01
 -1.0813E-01 -1.0813E-01 -1.0698E-01 -1.0698E-01  5.1080E-03  5.1080E-03
  5.1081E-03  3.0794E-02  1.2839E-01  1.2839E-01  1.2839E-01  1.2933E-01
  1.2933E-01  1.2933E-01  1.4006E-01  1.4006E-01  2.5704E-01  2.5704E-01
  2.5704E-01  2.8902E-01
 newocc : new Fermi energy is      -0.111391 , with nelect=     13.000000
  Number of bissection calls =  52
 newocc : computed new occ. numbers for occopt=    7 , spin-unpolarized case.
 2.000 2.000 2.000 2.000 2.000 0.645 0.645 0.645 0.533 0.533 0.000 0.000
 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
 0.000 0.000
 mkrho : number of one-way 3D ffts skipped in mkrho until now =     129

,Min el dens=  9.1680E-05 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2907E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750

,Min el dens=  9.1680E-05 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2907E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750
 ETOT  8  -58.030268225285     3.262E-07 3.547E-07 7.790E-03 0.000E+00 0.000E+00
 scprqt: <Vxc>= -1.3300242E-01 hartree
 nlinear, ilinear  1  1
  compute new search direction
  energy CG update : after 2D interpolation,
     computation in the next plane

 scfcge: actual     8-2-off 1.7005E+00 -5.803026822528E+01  1.6858E-03, end=4
 scfcge:

 ITER STEP NUMBER     9
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  9

 Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band residuals:
 res:  8.38E-08  5.56E-08  5.56E-08  5.56E-08  9.51E-08  3.64E-08  3.64E-08  3.64E-08
 res:  3.51E-08  3.51E-08  6.20E-08  6.20E-08  6.20E-08  1.13E-07  3.70E-08  3.70E-08
 res:  3.70E-08  5.74E-10  5.74E-10  5.74E-10  3.52E-08  3.52E-08  2.85E-08  2.85E-08
 res:  2.85E-08  5.20E-08
 ene: -2.45E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.71E-01 -1.09E-01 -1.09E-01 -1.09E-01
 ene: -1.08E-01 -1.08E-01  4.85E-03  4.85E-03  4.85E-03  3.08E-02  1.28E-01  1.28E-01
 ene:  1.28E-01  1.29E-01  1.29E-01  1.29E-01  1.40E-01  1.40E-01  2.57E-01  2.57E-01
 ene:  2.57E-01  2.89E-01
     eigenvalues (hartree) for   26  bands
              after    2 non-SCF iterations with    5 CG line minimizations
 -2.4478E+00 -1.4646E+00 -1.4646E+00 -1.4646E+00 -1.7066E-01 -1.0875E-01
 -1.0875E-01 -1.0875E-01 -1.0762E-01 -1.0762E-01  4.8469E-03  4.8469E-03
  4.8470E-03  3.0845E-02  1.2826E-01  1.2826E-01  1.2826E-01  1.2946E-01
  1.2946E-01  1.2946E-01  1.4023E-01  1.4023E-01  2.5704E-01  2.5704E-01
  2.5704E-01  2.8908E-01
 newocc : new Fermi energy is      -0.112015 , with nelect=     13.000000
  Number of bissection calls =  52
 newocc : computed new occ. numbers for occopt=    7 , spin-unpolarized case.
 2.000 2.000 2.000 2.000 2.000 0.644 0.644 0.644 0.534 0.534 0.000 0.000
 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
 0.000 0.000
 mkrho : number of one-way 3D ffts skipped in mkrho until now =     145

,Min el dens=  9.0884E-05 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2936E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750

,Min el dens=  9.0884E-05 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2936E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750
 ETOT  9  -58.030272192206    -3.967E-06 1.129E-07 1.428E-03 0.000E+00 0.000E+00
 scprqt: <Vxc>= -1.3289010E-01 hartree
 nlinear, ilinear  1  0
  compute new search direction
 scfcge: actual     9-3-off 1.7005E+00 -5.803027219221E+01  1.6933E-04, end=2

 ITER STEP NUMBER    10
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 10

 Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band residuals:
 res:  3.95E-10  3.35E-10  3.35E-10  3.35E-10  1.99E-09  1.58E-10  1.59E-10  1.59E-10
 res:  6.38E-11  6.38E-11  1.06E-09  1.06E-09  1.06E-09  1.91E-09  1.63E-10  1.63E-10
 res:  1.63E-10  1.71E-11  1.71E-11  1.71E-11  7.80E-11  7.80E-11  8.61E-10  8.61E-10
 res:  8.61E-10  1.02E-09
 ene: -2.45E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.71E-01 -1.09E-01 -1.09E-01 -1.09E-01
 ene: -1.07E-01 -1.07E-01  4.99E-03  4.99E-03  4.99E-03  3.10E-02  1.28E-01  1.28E-01
 ene:  1.28E-01  1.30E-01  1.30E-01  1.30E-01  1.40E-01  1.40E-01  2.57E-01  2.57E-01
 ene:  2.57E-01  2.89E-01
     eigenvalues (hartree) for   26  bands
              after    2 non-SCF iterations with    5 CG line minimizations
 -2.4477E+00 -1.4645E+00 -1.4645E+00 -1.4645E+00 -1.7051E-01 -1.0859E-01
 -1.0859E-01 -1.0859E-01 -1.0746E-01 -1.0746E-01  4.9899E-03  4.9899E-03
  4.9900E-03  3.0974E-02  1.2834E-01  1.2834E-01  1.2834E-01  1.2958E-01
  1.2958E-01  1.2958E-01  1.4034E-01  1.4034E-01  2.5714E-01  2.5714E-01
  2.5714E-01  2.8917E-01
 newocc : new Fermi energy is      -0.111858 , with nelect=     13.000000
  Number of bissection calls =  52
 newocc : computed new occ. numbers for occopt=    7 , spin-unpolarized case.
 2.000 2.000 2.000 2.000 2.000 0.644 0.644 0.644 0.534 0.534 0.000 0.000
 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
 0.000 0.000
 mkrho : number of one-way 3D ffts skipped in mkrho until now =     161

,Min el dens=  9.0950E-05 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2937E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750

,Min el dens=  9.0950E-05 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2937E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750
 ETOT 10  -58.030272232200    -3.999E-08 1.988E-09 1.712E-03 0.000E+00 0.000E+00
 scprqt: <Vxc>= -1.3290413E-01 hartree
 findmin : lambda_predict   1.3557E+00 etotal_predict  -5.8030272232E+01
 scfcge: actual    10-3-1   1.3431E+00 -5.803027223220E+01  2.8816E-04
 scfcge: predict            1.3557E+00 suff. close => next line, ilinear= 1
 scfcge:
 scfcge: start     10-4-0   0.0000E+00 -5.803027223220E+01  2.8816E-04

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  4.00353474E-04  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  4.00353474E-04  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  4.00353474E-04  sigma(2 1)=  0.00000000E+00

 ioarr: writing density data
 ioarr: file name is soo_DS1_DEN
 ioarr: data written to disk file soo_DS1_DEN
================================================================================

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

 outwf  : write wavefunction to file soo_DS1_WFK

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  4.00353474E-04  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  4.00353474E-04  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  4.00353474E-04  sigma(2 1)=  0.00000000E+00

-Cartesian components of stress tensor (GPa)         [Pressure= -1.1779E+01 GPa]
- sigma(1 1)=  1.17788043E+01  sigma(3 2)=  0.00000000E+00
- sigma(2 2)=  1.17788043E+01  sigma(3 1)=  0.00000000E+00
- sigma(3 3)=  1.17788043E+01  sigma(2 1)=  0.00000000E+00

 gstate : exiting

================================================================================
== DATASET  2 ==================================================================

 dtsetcopy : copying area  algalch    the actual size (           1 ) of the index (           1 )  differs from its standard size (           0 )
 dtsetcopy : this could be a bug
 dtsetcopy : copying area  kberry     the actual size (          20 ) of the index (           2 )  differs from its standard size (           1 )
 dtsetcopy : this could be a bug
 dtsetcopy : copying area  mixalch    the actual size (           1 ) of the index (           1 )  differs from its standard size (           0 )
 dtsetcopy : this could be a bug
 dtsetcopy : copying area  mixalch    the actual size (           1 ) of the index (           2 )  differs from its standard size (           0 )
 dtsetcopy : this could be a bug
 dtsetcopy : copying area  shiftk     the actual size (           8 ) of the index (           2 )  differs from its standard size (           1 )
 dtsetcopy : this could be a bug

 getdim_nloc : deduce lmnmax  =  19, lnmax  =   7,
                      lmnmaxso=  38, lnmaxso=  12.
 Unit cell volume ucvol=  1.6875000E+03 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=  40  40  40
         ecut(hartree)=     10.000   => boxcut(ratio)=   2.16443
 wfconv:    26 bands initialized randomly with npw=  2491, for ikpt=     1

 setup2: Arith. and geom. avg. npw (full set) are    2491.000    2491.000
 symatm: atom number    1 is reached starting at atom
   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
 initro : for itypat=  1, take decay length=      0.8000,
 initro : indeed, coreel=     60.0000, nval= 13 and densty=  0.0000E+00.

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

     iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  40  40  40
         ecut(hartree)=     10.000   => boxcut(ratio)=   2.16443

 ewald : nr and ng are    1 and   25

 ITER STEP NUMBER     1
 vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 0  1

 Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band residuals:
 res:  1.90E+00  1.41E+00  1.62E+00  1.59E+00  1.59E+00  1.44E+00  1.43E+00  1.23E+00
 res:  1.17E+00  1.25E+00  9.51E-01  8.58E-01  7.96E-01  6.11E-01  4.36E-01  4.73E-01
 res:  4.88E-01  2.07E-01  2.18E-01  2.55E-01  2.91E-01  1.68E-01  1.60E-01  1.36E-01
 res:  8.81E-02  1.87E-01
 ene: -2.82E+00 -2.68E+00 -1.73E+00 -1.70E+00 -1.67E+00 -1.63E+00 -1.58E+00 -1.55E+00
 ene: -1.73E-01 -1.43E-01 -1.12E-01 -9.75E-02 -6.16E-02 -1.47E-02  8.42E-02  9.46E-02
 ene:  1.39E-01  1.71E-01  2.10E-01  2.24E-01  2.53E-01  2.65E-01  3.08E-01  3.51E-01
 ene:  3.70E-01  4.36E-01
 res:  4.75E-03  9.70E-03  4.11E-03  5.35E-03  7.68E-03  8.16E-03  1.05E-02  1.44E-02
 res:  1.68E-03  2.36E-03  3.71E-03  5.14E-03  9.74E-03  1.49E-02  2.80E-02  3.04E-02
 res:  5.80E-02  5.41E-02  3.49E-02  3.88E-02  3.03E-02  1.91E-02  1.63E-02  8.70E-03
 res:  1.08E-02  1.11E-02
 ene: -2.94E+00 -2.94E+00 -1.86E+00 -1.86E+00 -1.86E+00 -1.86E+00 -1.86E+00 -1.86E+00
 ene: -2.23E-01 -2.22E-01 -2.21E-01 -2.14E-01 -2.06E-01 -1.99E-01 -1.92E-01 -1.87E-01
 ene: -1.80E-01 -1.65E-01 -1.35E-01 -1.24E-01  5.87E-02  5.95E-02  6.73E-02  7.52E-02
 ene:  8.42E-02  9.29E-02
     eigenvalues (hartree) for   26  bands
              after    3 non-SCF iterations with    5 CG line minimizations
 -2.9360E+00 -2.9356E+00 -1.8623E+00 -1.8621E+00 -1.8617E+00 -1.8610E+00
 -1.8598E+00 -1.8588E+00 -2.2310E-01 -2.2238E-01 -2.2070E-01 -2.1448E-01
 -2.0636E-01 -1.9939E-01 -1.9216E-01 -1.8738E-01 -1.8021E-01 -1.6517E-01
 -1.3457E-01 -1.2377E-01  5.8653E-02  5.9501E-02  6.7252E-02  7.5181E-02
  8.4194E-02  9.2941E-02
 newocc : new Fermi energy is      -0.203006 , with nelect=     13.000000
  Number of bissection calls =  51
 newocc : computed new occ. numbers for occopt=    7 , spin-unpolarized case.
 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.998 0.997 0.994 0.948
 0.682 0.305 0.062 0.014 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
 0.000 0.000
 mkrho : number of one-way 3D ffts skipped in mkrho until now =     169

,Min el dens=  3.1829E-05 el/bohr^3 at reduced coord.  0.5000  0.5000  0.0000
,Max el dens=  8.8238E-01 el/bohr^3 at reduced coord.  0.0000  0.9500  0.9500

,Min el dens=  3.1829E-05 el/bohr^3 at reduced coord.  0.5000  0.5000  0.0000
,Max el dens=  8.8238E-01 el/bohr^3 at reduced coord.  0.0000  0.9500  0.9500
 ETOT  1  -56.827795820096    -5.683E+01 5.802E-02 1.462E+03 0.000E+00 0.000E+00
 scprqt: <Vxc>= -8.8432471E-02 hartree
 scfcge:
 scfcge:istep-iline_cge-ilinmin lambda      etot             resid
 scfcge: actual     1-0-0   0.0000E+00 -5.682779582010E+01  3.9240E+02

 ITER STEP NUMBER     2
 vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 0  2

 Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band residuals:
 res:  2.26E-02  2.30E-02  1.26E-02  9.75E-03  1.09E-02  1.41E-02  1.04E-02  1.26E-02
 res:  2.11E-04  2.04E-04  2.73E-04  4.27E-04  5.58E-04  4.34E-04  6.15E-04  1.13E-03
 res:  6.39E-04  2.82E-03  1.96E-02  1.77E-02  1.34E-02  1.30E-02  1.30E-02  1.09E-02
 res:  1.12E-02  8.33E-03
 ene: -2.14E+00 -2.14E+00 -1.20E+00 -1.20E+00 -1.20E+00 -1.20E+00 -1.20E+00 -1.20E+00
 ene: -1.09E-01 -1.09E-01  6.58E-03  6.59E-03  6.61E-03  6.71E-03  6.78E-03  7.00E-03
 ene:  1.07E-02  1.07E-02  1.08E-02  1.10E-02  6.30E-02  6.30E-02  6.30E-02  6.31E-02
 ene:  6.42E-02  7.71E-02
 res:  4.75E-06  6.30E-06  9.91E-07  3.45E-06  4.76E-06  7.83E-06  8.54E-06  1.23E-05
 res:  3.38E-07  8.80E-07  6.98E-08  1.03E-07  1.45E-07  7.72E-07  5.03E-06  6.50E-06
 res:  1.95E-07  1.21E-06  1.33E-06  8.26E-06  3.84E-08  5.53E-08  7.52E-08  2.59E-07
 res:  6.36E-06  2.32E-04
 ene: -2.14E+00 -2.14E+00 -1.20E+00 -1.20E+00 -1.20E+00 -1.20E+00 -1.20E+00 -1.20E+00
 ene: -1.09E-01 -1.09E-01  6.53E-03  6.53E-03  6.53E-03  6.53E-03  6.53E-03  6.53E-03
 ene:  1.06E-02  1.06E-02  1.06E-02  1.06E-02  6.30E-02  6.30E-02  6.30E-02  6.30E-02
 ene:  6.30E-02  6.37E-02
     eigenvalues (hartree) for   26  bands
              after    3 non-SCF iterations with    5 CG line minimizations
 -2.1444E+00 -2.1444E+00 -1.2001E+00 -1.2001E+00 -1.2001E+00 -1.2001E+00
 -1.2001E+00 -1.2001E+00 -1.0905E-01 -1.0905E-01  6.5277E-03  6.5278E-03
  6.5279E-03  6.5289E-03  6.5304E-03  6.5314E-03  1.0598E-02  1.0599E-02
  1.0599E-02  1.0603E-02  6.2977E-02  6.2977E-02  6.2978E-02  6.2978E-02
  6.2979E-02  6.3728E-02
 newocc : new Fermi energy is       0.004292 , with nelect=     13.000000
  Number of bissection calls =  54
 newocc : computed new occ. numbers for occopt=    7 , spin-unpolarized case.
 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.376 0.376
 0.376 0.376 0.376 0.376 0.186 0.186 0.186 0.186 0.000 0.000 0.000 0.000
 0.000 0.000
 mkrho : number of one-way 3D ffts skipped in mkrho until now =     175

,Min el dens=  1.5192E-04 el/bohr^3 at reduced coord.  0.7250  0.5000  0.2250
,Max el dens=  6.7156E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750

,Min el dens=  1.5192E-04 el/bohr^3 at reduced coord.  0.7250  0.5000  0.2250
,Max el dens=  6.7156E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750
 ETOT  2  -57.868193376494    -1.040E+00 2.316E-04 2.652E+02 0.000E+00 0.000E+00
 scprqt: <Vxc>= -1.4577460E-01 hartree
 findmin : lambda_predict   7.0752E-01 etotal_predict  -5.8052611471E+01
 scfcge: actual     2-0-1   1.0000E+00 -5.786819337649E+01  6.7259E+01
 scfcge: predict            7.0752E-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; k pt #    1  k=  0.00000  0.00000  0.00000  band residuals:
 res:  1.67E-03  1.64E-03  1.76E-03  1.80E-03  1.80E-03  1.80E-03  1.79E-03  1.80E-03
 res:  1.59E-03  1.59E-03  2.92E-05  2.92E-05  2.93E-05  3.01E-05  3.20E-05  3.22E-05
 res:  3.33E-05  3.50E-05  3.52E-05  3.66E-05  1.74E-03  1.74E-03  1.74E-03  1.74E-03
 res:  1.74E-03  1.68E-03
 ene: -2.43E+00 -2.43E+00 -1.45E+00 -1.45E+00 -1.45E+00 -1.45E+00 -1.45E+00 -1.45E+00
 ene: -1.78E-01 -1.78E-01 -1.03E-01 -1.03E-01 -1.03E-01 -1.03E-01 -1.03E-01 -1.03E-01
 ene: -1.02E-01 -1.02E-01 -1.02E-01 -1.02E-01 -2.37E-03 -2.37E-03 -2.37E-03 -2.37E-03
 ene: -2.37E-03 -2.37E-03
     eigenvalues (hartree) for   26  bands
              after    2 non-SCF iterations with    5 CG line minimizations
 -2.4320E+00 -2.4320E+00 -1.4468E+00 -1.4468E+00 -1.4468E+00 -1.4468E+00
 -1.4468E+00 -1.4468E+00 -1.7808E-01 -1.7808E-01 -1.0312E-01 -1.0312E-01
 -1.0312E-01 -1.0312E-01 -1.0312E-01 -1.0312E-01 -1.0156E-01 -1.0156E-01
 -1.0156E-01 -1.0156E-01 -2.3732E-03 -2.3732E-03 -2.3732E-03 -2.3731E-03
 -2.3727E-03 -2.3672E-03
 newocc : new Fermi energy is      -0.106226 , with nelect=     13.000000
  Number of bissection calls =  52
 newocc : computed new occ. numbers for occopt=    7 , spin-unpolarized case.
 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.330 0.330
 0.330 0.330 0.330 0.330 0.255 0.255 0.255 0.255 0.000 0.000 0.000 0.000
 0.000 0.000
 mkrho : number of one-way 3D ffts skipped in mkrho until now =     181

,Min el dens=  1.1089E-04 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2821E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750

,Min el dens=  1.1089E-04 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2821E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750
 ETOT  3  -58.027704099740    -1.595E-01 1.805E-03 9.675E+00 0.000E+00 0.000E+00
 scprqt: <Vxc>= -1.3526687E-01 hartree
 findmin : lambda_predict   6.7548E-01 etotal_predict  -5.8029272053E+01
 scfcge: actual     3-0-2   7.0752E-01 -5.802770409974E+01  1.9982E+00
 scfcge: predict            6.7548E-01 suff. close => next line, ilinear= 0
 scfcge:
 scfcge: start      3-1-0   0.0000E+00 -5.802770409974E+01  1.9982E+00

 ITER STEP NUMBER     4
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  4

 Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band residuals:
 res:  1.20E-06  1.34E-06  1.58E-05  1.58E-05  1.58E-05  1.58E-05  1.58E-05  1.60E-05
 res:  1.08E-06  1.10E-06  2.65E-07  2.65E-07  2.66E-07  2.66E-07  2.65E-07  2.67E-07
 res:  3.20E-07  3.22E-07  3.22E-07  3.27E-07  1.58E-05  1.58E-05  1.58E-05  1.58E-05
 res:  1.59E-05  1.60E-05
 ene: -2.45E+00 -2.45E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00
 ene: -1.69E-01 -1.69E-01 -1.07E-01 -1.07E-01 -1.07E-01 -1.07E-01 -1.07E-01 -1.07E-01
 ene: -1.06E-01 -1.06E-01 -1.06E-01 -1.06E-01  6.77E-03  6.77E-03  6.77E-03  6.77E-03
 ene:  6.77E-03  6.77E-03
     eigenvalues (hartree) for   26  bands
              after    2 non-SCF iterations with    5 CG line minimizations
 -2.4488E+00 -2.4488E+00 -1.4650E+00 -1.4650E+00 -1.4650E+00 -1.4650E+00
 -1.4650E+00 -1.4650E+00 -1.6897E-01 -1.6897E-01 -1.0716E-01 -1.0716E-01
 -1.0716E-01 -1.0716E-01 -1.0716E-01 -1.0716E-01 -1.0621E-01 -1.0621E-01
 -1.0621E-01 -1.0621E-01  6.7731E-03  6.7731E-03  6.7731E-03  6.7732E-03
  6.7732E-03  6.7733E-03
 newocc : new Fermi energy is      -0.110497 , with nelect=     13.000000
  Number of bissection calls =  52
 newocc : computed new occ. numbers for occopt=    7 , spin-unpolarized case.
 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.319 0.319
 0.319 0.319 0.319 0.319 0.272 0.272 0.272 0.272 0.000 0.000 0.000 0.000
 0.000 0.000
 mkrho : number of one-way 3D ffts skipped in mkrho until now =     187

,Min el dens=  1.0194E-04 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2987E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750

,Min el dens=  1.0194E-04 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2987E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750
 ETOT  4  -58.030209750176    -2.506E-03 1.601E-05 1.428E+00 0.000E+00 0.000E+00
 scprqt: <Vxc>= -1.3360222E-01 hartree
 nlinear, ilinear  0  0
 scfcge: actual     4-1-off 1.0000E+00 -5.803020975018E+01  2.2202E-01, end=1

 ITER STEP NUMBER     5
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  5

 Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band residuals:
 res:  5.27E-07  5.27E-07  4.82E-07  4.82E-07  4.82E-07  4.83E-07  4.82E-07  4.83E-07
 res:  5.17E-07  5.17E-07  1.11E-08  1.12E-08  1.11E-08  1.12E-08  1.12E-08  1.12E-08
 res:  8.00E-09  8.07E-09  8.14E-09  8.34E-09  4.73E-07  4.73E-07  4.72E-07  4.72E-07
 res:  4.73E-07  4.71E-07
 ene: -2.44E+00 -2.44E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00
 ene: -1.68E-01 -1.68E-01 -1.06E-01 -1.06E-01 -1.06E-01 -1.06E-01 -1.06E-01 -1.06E-01
 ene: -1.04E-01 -1.04E-01 -1.04E-01 -1.04E-01  7.44E-03  7.44E-03  7.44E-03  7.44E-03
 ene:  7.44E-03  7.44E-03
     eigenvalues (hartree) for   26  bands
              after    2 non-SCF iterations with    5 CG line minimizations
 -2.4442E+00 -2.4442E+00 -1.4611E+00 -1.4611E+00 -1.4611E+00 -1.4611E+00
 -1.4611E+00 -1.4611E+00 -1.6802E-01 -1.6802E-01 -1.0552E-01 -1.0552E-01
 -1.0552E-01 -1.0552E-01 -1.0552E-01 -1.0552E-01 -1.0445E-01 -1.0445E-01
 -1.0445E-01 -1.0445E-01  7.4431E-03  7.4431E-03  7.4431E-03  7.4431E-03
  7.4432E-03  7.4432E-03
 newocc : new Fermi energy is      -0.108808 , with nelect=     13.000000
  Number of bissection calls =  52
 newocc : computed new occ. numbers for occopt=    7 , spin-unpolarized case.
 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.321 0.321
 0.321 0.321 0.321 0.321 0.269 0.269 0.269 0.269 0.000 0.000 0.000 0.000
 0.000 0.000
 mkrho : number of one-way 3D ffts skipped in mkrho until now =     193

,Min el dens=  9.9361E-05 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2900E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750

,Min el dens=  9.9361E-05 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2900E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750
 ETOT  5  -58.030230802927    -2.105E-05 5.272E-07 7.213E-01 0.000E+00 0.000E+00
 scprqt: <Vxc>= -1.3361043E-01 hartree
 nlinear, ilinear  0  0
  compute new search direction
 scfcge: actual     5-1-off 1.0000E+00 -5.803023080293E+01  8.2480E-02, end=2

 ITER STEP NUMBER     6
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  6

 Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band residuals:
 res:  6.99E-08  6.99E-08  2.49E-08  2.49E-08  2.49E-08  2.49E-08  2.49E-08  2.49E-08
 res:  7.17E-08  7.17E-08  1.76E-10  1.82E-10  1.76E-10  1.76E-10  1.80E-10  1.83E-10
 res:  4.64E-10  4.62E-10  4.66E-10  4.71E-10  2.42E-08  2.42E-08  2.42E-08  2.43E-08
 res:  2.42E-08  2.43E-08
 ene: -2.44E+00 -2.44E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00
 ene: -1.68E-01 -1.68E-01 -1.05E-01 -1.05E-01 -1.05E-01 -1.05E-01 -1.05E-01 -1.05E-01
 ene: -1.04E-01 -1.04E-01 -1.04E-01 -1.04E-01  7.88E-03  7.88E-03  7.88E-03  7.88E-03
 ene:  7.88E-03  7.88E-03
     eigenvalues (hartree) for   26  bands
              after    2 non-SCF iterations with    5 CG line minimizations
 -2.4445E+00 -2.4445E+00 -1.4611E+00 -1.4611E+00 -1.4611E+00 -1.4611E+00
 -1.4611E+00 -1.4611E+00 -1.6769E-01 -1.6769E-01 -1.0504E-01 -1.0504E-01
 -1.0504E-01 -1.0504E-01 -1.0504E-01 -1.0504E-01 -1.0400E-01 -1.0400E-01
 -1.0400E-01 -1.0400E-01  7.8823E-03  7.8823E-03  7.8823E-03  7.8823E-03
  7.8824E-03  7.8824E-03
 newocc : new Fermi energy is      -0.108343 , with nelect=     13.000000
  Number of bissection calls =  52
 newocc : computed new occ. numbers for occopt=    7 , spin-unpolarized case.
 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.320 0.320
 0.320 0.320 0.320 0.320 0.270 0.270 0.270 0.270 0.000 0.000 0.000 0.000
 0.000 0.000
 mkrho : number of one-way 3D ffts skipped in mkrho until now =     199

,Min el dens=  1.0061E-04 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2928E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750

,Min el dens=  1.0061E-04 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2928E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750
 ETOT  6  -58.030225472451     5.330E-06 7.172E-08 1.050E+00 0.000E+00 0.000E+00
 scprqt: <Vxc>= -1.3365435E-01 hartree
 findmin : lambda_predict   4.9092E-01 etotal_predict  -5.8030226197E+01
 scfcge: actual     6-1-1   5.9427E-01 -5.803022547245E+01  1.3636E-01
 scfcge: predict            4.9092E-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; k pt #    1  k=  0.00000  0.00000  0.00000  band residuals:
 res:  6.45E-09  6.45E-09  8.70E-09  8.70E-09  8.70E-09  8.70E-09  8.70E-09  8.70E-09
 res:  6.40E-09  6.40E-09  1.59E-10  1.65E-10  1.59E-10  1.59E-10  1.63E-10  1.66E-10
 res:  1.87E-10  1.89E-10  1.88E-10  1.90E-10  8.58E-09  8.58E-09  8.48E-09  8.73E-09
 res:  8.58E-09  8.63E-09
 ene: -2.45E+00 -2.45E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00
 ene: -1.68E-01 -1.68E-01 -1.05E-01 -1.05E-01 -1.05E-01 -1.05E-01 -1.05E-01 -1.05E-01
 ene: -1.04E-01 -1.04E-01 -1.04E-01 -1.04E-01  7.93E-03  7.93E-03  7.93E-03  7.93E-03
 ene:  7.93E-03  7.93E-03
     eigenvalues (hartree) for   26  bands
              after    2 non-SCF iterations with    5 CG line minimizations
 -2.4450E+00 -2.4450E+00 -1.4615E+00 -1.4615E+00 -1.4615E+00 -1.4615E+00
 -1.4615E+00 -1.4615E+00 -1.6767E-01 -1.6767E-01 -1.0516E-01 -1.0516E-01
 -1.0516E-01 -1.0516E-01 -1.0516E-01 -1.0516E-01 -1.0414E-01 -1.0414E-01
 -1.0414E-01 -1.0414E-01  7.9336E-03  7.9336E-03  7.9336E-03  7.9336E-03
  7.9337E-03  7.9337E-03
 newocc : new Fermi energy is      -0.108473 , with nelect=     13.000000
  Number of bissection calls =  52
 newocc : computed new occ. numbers for occopt=    7 , spin-unpolarized case.
 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.320 0.320
 0.320 0.320 0.320 0.320 0.270 0.270 0.270 0.270 0.000 0.000 0.000 0.000
 0.000 0.000
 mkrho : number of one-way 3D ffts skipped in mkrho until now =     205

,Min el dens=  1.0084E-04 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2938E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750

,Min el dens=  1.0084E-04 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2938E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750
 ETOT  7  -58.030226377452    -9.050E-07 8.728E-09 1.105E+00 0.000E+00 0.000E+00
 scprqt: <Vxc>= -1.3364384E-01 hartree
 findmin : lambda_predict   4.7891E-01 etotal_predict  -5.8030226387E+01
 scfcge: actual     7-1-2   4.9092E-01 -5.803022637745E+01  1.4833E-01
 scfcge: predict            4.7891E-01 suff. close => next line, ilinear= 0
 scfcge:
 scfcge: start      7-2-0   0.0000E+00 -5.803022637745E+01  1.4833E-01

 ITER STEP NUMBER     8
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  8

 Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band residuals:
 res:  2.72E-08  2.72E-08  1.09E-08  1.09E-08  1.09E-08  1.09E-08  1.09E-08  1.09E-08
 res:  2.73E-08  2.73E-08  9.10E-11  9.11E-11  9.11E-11  9.11E-11  9.11E-11  9.12E-11
 res:  1.42E-10  1.42E-10  1.42E-10  1.42E-10  1.08E-08  1.08E-08  1.09E-08  1.09E-08
 res:  1.09E-08  1.09E-08
 ene: -2.45E+00 -2.45E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00
 ene: -1.68E-01 -1.68E-01 -1.06E-01 -1.06E-01 -1.06E-01 -1.06E-01 -1.06E-01 -1.06E-01
 ene: -1.05E-01 -1.05E-01 -1.05E-01 -1.05E-01  7.27E-03  7.27E-03  7.27E-03  7.27E-03
 ene:  7.27E-03  7.27E-03
     eigenvalues (hartree) for   26  bands
              after    2 non-SCF iterations with    5 CG line minimizations
 -2.4452E+00 -2.4452E+00 -1.4618E+00 -1.4618E+00 -1.4618E+00 -1.4618E+00
 -1.4618E+00 -1.4618E+00 -1.6822E-01 -1.6822E-01 -1.0582E-01 -1.0582E-01
 -1.0582E-01 -1.0582E-01 -1.0582E-01 -1.0582E-01 -1.0477E-01 -1.0477E-01
 -1.0477E-01 -1.0477E-01  7.2713E-03  7.2713E-03  7.2713E-03  7.2713E-03
  7.2714E-03  7.2714E-03
 newocc : new Fermi energy is      -0.109116 , with nelect=     13.000000
  Number of bissection calls =  52
 newocc : computed new occ. numbers for occopt=    7 , spin-unpolarized case.
 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.320 0.320
 0.320 0.320 0.320 0.320 0.269 0.269 0.269 0.269 0.000 0.000 0.000 0.000
 0.000 0.000
 mkrho : number of one-way 3D ffts skipped in mkrho until now =     211

,Min el dens=  9.8995E-05 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2922E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750

,Min el dens=  9.8995E-05 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2922E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750
 ETOT  8  -58.030238579409    -1.220E-05 2.731E-08 6.669E-01 0.000E+00 0.000E+00
 scprqt: <Vxc>= -1.3355439E-01 hartree
 nlinear, ilinear  0  0
  compute new search direction
 scfcge: actual     8-2-off 7.0066E-01 -5.803023857941E+01  7.9671E-02, end=2

 ITER STEP NUMBER     9
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  9

 Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band residuals:
 res:  6.85E-08  6.85E-08  2.44E-09  2.44E-09  2.44E-09  2.44E-09  2.44E-09  2.44E-09
 res:  8.60E-08  8.60E-08  2.04E-09  2.04E-09  2.04E-09  2.04E-09  2.04E-09  2.04E-09
 res:  5.39E-09  5.39E-09  5.39E-09  5.39E-09  1.37E-09  1.37E-09  1.37E-09  1.36E-09
 res:  1.37E-09  1.36E-09
 ene: -2.45E+00 -2.45E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00
 ene: -1.70E-01 -1.70E-01 -1.08E-01 -1.08E-01 -1.08E-01 -1.08E-01 -1.08E-01 -1.08E-01
 ene: -1.07E-01 -1.07E-01 -1.07E-01 -1.07E-01  5.34E-03  5.34E-03  5.34E-03  5.34E-03
 ene:  5.34E-03  5.34E-03
     eigenvalues (hartree) for   26  bands
              after    2 non-SCF iterations with    5 CG line minimizations
 -2.4474E+00 -2.4474E+00 -1.4646E+00 -1.4646E+00 -1.4646E+00 -1.4646E+00
 -1.4646E+00 -1.4646E+00 -1.6989E-01 -1.6989E-01 -1.0844E-01 -1.0844E-01
 -1.0844E-01 -1.0844E-01 -1.0844E-01 -1.0844E-01 -1.0735E-01 -1.0735E-01
 -1.0735E-01 -1.0735E-01  5.3404E-03  5.3404E-03  5.3404E-03  5.3404E-03
  5.3405E-03  5.3405E-03
 newocc : new Fermi energy is      -0.111725 , with nelect=     13.000000
  Number of bissection calls =  52
 newocc : computed new occ. numbers for occopt=    7 , spin-unpolarized case.
 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.321 0.321
 0.321 0.321 0.321 0.321 0.268 0.268 0.268 0.268 0.000 0.000 0.000 0.000
 0.000 0.000
 mkrho : number of one-way 3D ffts skipped in mkrho until now =     217

,Min el dens=  9.3578E-05 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2905E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750

,Min el dens=  9.3578E-05 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2905E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750
 ETOT  9  -58.030258534363    -1.995E-05 8.597E-08 5.936E-02 0.000E+00 0.000E+00
 scprqt: <Vxc>= -1.3320185E-01 hartree
 findmin : lambda_predict   3.1826E+00 etotal_predict  -5.8030258537E+01
 scfcge: actual     9-2-1   3.2095E+00 -5.803025853436E+01  2.0004E-02
 scfcge: predict            3.1826E+00 suff. close => next line, ilinear= 1
 scfcge:
 scfcge: start      9-3-0   0.0000E+00 -5.803025853436E+01  2.0004E-02

 ITER STEP NUMBER    10
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 10

 Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band residuals:
 res:  7.01E-08  7.01E-08  3.24E-09  3.24E-09  3.24E-09  3.24E-09  3.24E-09  3.24E-09
 res:  7.53E-08  7.53E-08  2.82E-09  2.82E-09  2.82E-09  2.82E-09  2.82E-09  2.82E-09
 res:  1.45E-09  1.45E-09  1.45E-09  1.45E-09  5.76E-09  5.76E-09  5.76E-09  5.76E-09
 res:  5.76E-09  5.76E-09
 ene: -2.45E+00 -2.45E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00 -1.46E+00
 ene: -1.70E-01 -1.70E-01 -1.08E-01 -1.08E-01 -1.08E-01 -1.08E-01 -1.08E-01 -1.08E-01
 ene: -1.07E-01 -1.07E-01 -1.07E-01 -1.07E-01  5.21E-03  5.21E-03  5.21E-03  5.21E-03
 ene:  5.21E-03  5.21E-03
     eigenvalues (hartree) for   26  bands
              after    2 non-SCF iterations with    5 CG line minimizations
 -2.4473E+00 -2.4473E+00 -1.4640E+00 -1.4640E+00 -1.4640E+00 -1.4640E+00
 -1.4640E+00 -1.4640E+00 -1.7019E-01 -1.7019E-01 -1.0803E-01 -1.0803E-01
 -1.0803E-01 -1.0803E-01 -1.0803E-01 -1.0803E-01 -1.0692E-01 -1.0692E-01
 -1.0692E-01 -1.0692E-01  5.2062E-03  5.2062E-03  5.2062E-03  5.2062E-03
  5.2063E-03  5.2063E-03
 newocc : new Fermi energy is      -0.111304 , with nelect=     13.000000
  Number of bissection calls =  52
 newocc : computed new occ. numbers for occopt=    7 , spin-unpolarized case.
 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.322 0.322
 0.322 0.322 0.322 0.322 0.268 0.268 0.268 0.268 0.000 0.000 0.000 0.000
 0.000 0.000
 mkrho : number of one-way 3D ffts skipped in mkrho until now =     223

,Min el dens=  9.2376E-05 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2936E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750

,Min el dens=  9.2376E-05 el/bohr^3 at reduced coord.  0.7000  0.5000  0.2000
,Max el dens=  7.2936E-01 el/bohr^3 at reduced coord.  0.9250  0.9750  0.9750
 ETOT 10  -58.030269602787    -1.107E-05 7.527E-08 1.473E-02 0.000E+00 0.000E+00
 scprqt: <Vxc>= -1.3307545E-01 hartree
 nlinear, ilinear  1  1
  compute new search direction
  energy CG update : after 2D interpolation,
     computation in the next plane

 scfcge: actual    10-3-off 1.1636E+00 -5.803026960279E+01  1.8953E-03, end=4
 scfcge:

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  4.01034701E-04  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  4.01034701E-04  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  4.01034701E-04  sigma(2 1)=  0.00000000E+00


 scprqt:  WARNING -
  nstep=   10 was not enough SCF cycles to converge;
  maximum energy difference=  1.107E-05 exceeds toldfe=  1.000E-07

 ioarr: writing density data
 ioarr: file name is soo_DS2_DEN
 ioarr: data written to disk file soo_DS2_DEN
================================================================================

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

 outwf  : write wavefunction to file soo_DS2_WFK

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  4.01034701E-04  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  4.01034701E-04  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  4.01034701E-04  sigma(2 1)=  0.00000000E+00

-Cartesian components of stress tensor (GPa)         [Pressure= -1.1799E+01 GPa]
- sigma(1 1)=  1.17988467E+01  sigma(3 2)=  0.00000000E+00
- sigma(2 2)=  1.17988467E+01  sigma(3 1)=  0.00000000E+00
- sigma(3 3)=  1.17988467E+01  sigma(2 1)=  0.00000000E+00

 gstate : exiting

== END DATASET(S) ==============================================================
================================================================================
 
 -outvars: echo values of variables after computation  --------
     acell    1.5000000000E+01  1.5000000000E+01  1.5000000000E+01 Bohr
       amu    1.80947900E+02
      ecut    1.00000000E+01 Hartree
    enunit         2
    etotal1  -5.8030272232E+01
    etotal2  -5.8030269603E+01
     fcart1   0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
     fcart2   0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
     intxc         1
      iscf         5
    istwfk      1
       ixc         2
    jdtset      1    2
P    mkmem         1
     natom         1
     nband        26
    ndtset         2
     ngfft        40      40      40
      nkpt         1
     nline         5
   nspinor1        1
   nspinor2        2
     nstep        10
      nsym        48
    ntypat         1
       occ1   2.000000  2.000000  2.000000  2.000000  2.000000  0.643880
              0.643867  0.643867  0.534193  0.534193  0.000000  0.000000
              0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
              0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
              0.000000  0.000000
       occ2   1.000000  1.000000  1.000000  1.000000  1.000000  1.000000
              1.000000  1.000000  1.000000  1.000000  0.321596  0.321596
              0.321589  0.321589  0.321589  0.321589  0.267613  0.267613
              0.267613  0.267613  0.000000  0.000000  0.000000  0.000000
              0.000000  0.000000
    occopt         7
     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
   spgroup       229
    strten1   4.0035347399E-04  4.0035347399E-04  4.0035347399E-04
              0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
    strten2   4.0103470081E-04  4.0103470081E-04  4.0103470081E-04
              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
    toldfe    1.00000000E-07 Hartree
    tsmear    1.00000000E-02 Hartree
     typat    1
     znucl     73.00000

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

 Calculation completed.
.Delivered    1 WARNINGs and   1 COMMENTs to log file.



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

       Could you help me with this log file and find where it is wrong.
       Best regards.

Flamingo Chu

---

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