~ubuntu-branches/debian/stretch/abinit/stretch

.Version 7.3.2 of ABINIT 
.(MPI version, prepared for a x86_64_linux_gnu4.7 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 : Sun 26 May 2013.
- ( at 17h24 )
  
- input  file    -> /home/gonze/ABINIT/ABINITv7.3.2/gonze/7.3.2-private/tests/v4/Input/t86.in
- output file    -> t86.out
- root for input  files -> t86i
- root for output files -> t86o


 DATASET    1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
 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 =        35  mffmem =         1
P  mgfft =        18   mkmem =         8 mpssoang=         3     mpw =       200
  mqgrid =      3001   natom =         2    nfft =      5832    nkpt =         8
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =         1
    nsym =        48  n1xccc =      2501  ntypat =         1  occopt =         1
================================================================================
P This job should need less than                       2.906 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
_ WF disk file :      0.856 Mbytes ; DEN or POT disk file :      0.046 Mbytes.
================================================================================


 DATASET    2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
 Values of the parameters that define the memory need for DATASET  2.
   intxc =         0  ionmov =         0    iscf =         7 xclevel =         1
  lmnmax =         2   lnmax =         2   mband =        16  mffmem =         1
P  mgfft =        16   mkmem =         8 mpssoang=         3     mpw =       200
  mqgrid =      3001   natom =         2    nfft =      4096    nkpt =         8
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =         1
    nsym =        48  n1xccc =      2501  ntypat =         1  occopt =         1
================================================================================
P This job should need less than                       2.179 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
_ WF disk file :      0.393 Mbytes ; DEN or POT disk file :      0.033 Mbytes.
================================================================================


 DATASET    3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
 Values of the parameters that define the memory need for DATASET  3.
   intxc =         0  ionmov =         0    iscf =         7 xclevel =         1
  lmnmax =         2   lnmax =         2   mband =         5  mffmem =         1
P  mgfft =        16   mkmem =         8 mpssoang=         3     mpw =       200
  mqgrid =      3001   natom =         2    nfft =      4096    nkpt =         8
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =         1
    nsym =        48  n1xccc =      2501  ntypat =         1  occopt =         1
================================================================================
P This job should need less than                       1.890 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
_ WF disk file :      0.124 Mbytes ; DEN or POT disk file :      0.033 Mbytes.
================================================================================


 DATASET    4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
 Values of the parameters that define the memory need for DATASET  4.
   intxc =         0  ionmov =         0    iscf =         7 xclevel =         1
  lmnmax =         2   lnmax =         2   mband =         5  mffmem =         1
P  mgfft =        16   mkmem =         8 mpssoang=         3     mpw =       200
  mqgrid =      3001   natom =         2    nfft =      4096    nkpt =         8
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =         1
    nsym =        48  n1xccc =      2501  ntypat =         1  occopt =         1
================================================================================
P This job should need less than                       1.890 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
_ WF disk file :      0.124 Mbytes ; DEN or POT disk file :      0.033 Mbytes.
================================================================================


 DATASET    5 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
 Values of the parameters that define the memory need for DATASET  5.
   intxc =         0  ionmov =         0    iscf =         7 xclevel =         1
  lmnmax =         2   lnmax =         2   mband =         5  mffmem =         1
P  mgfft =        16   mkmem =         8 mpssoang=         3     mpw =       200
  mqgrid =      3001   natom =         2    nfft =      4096    nkpt =         8
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =         1
    nsym =        48  n1xccc =      2501  ntypat =         1  occopt =         1
================================================================================
P This job should need less than                       1.890 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
_ WF disk file :      0.124 Mbytes ; DEN or POT disk file :      0.033 Mbytes.
================================================================================

--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values                                      
-   accesswff0 =  0 , fftalg0 =112 , wfoptalg0 =  0
-
- outvars: echo of global parameters not present in the input file              
-  max_nthreads =    0
-
 -outvars: echo values of preprocessed input variables --------
            acell      1.0263000000E+01  1.0263000000E+01  1.0263000000E+01 Bohr
              amu      2.80855000E+01
             awtr1          1
             awtr2          0
             awtr3          1
             awtr4          1
             awtr5          1
             bdgw3          4       5       4       5
             bdgw4          4       5       4       5
             bdgw5          4       5       4       5
             ecut1     6.00000000E+00 Hartree
             ecut2     5.99695875E+00 Hartree
             ecut3     5.99695875E+00 Hartree
             ecut4     5.99695875E+00 Hartree
             ecut5     5.99695875E+00 Hartree
          ecuteps1     0.00000000E+00 Hartree
          ecuteps2     2.06145457E+00 Hartree
          ecuteps3     0.00000000E+00 Hartree
          ecuteps4     0.00000000E+00 Hartree
          ecuteps5     0.00000000E+00 Hartree
         ecutsigx1     0.00000000E+00 Hartree
         ecutsigx2     0.00000000E+00 Hartree
         ecutsigx3     3.56069426E+00 Hartree
         ecutsigx4     3.56069426E+00 Hartree
         ecutsigx5     3.56069426E+00 Hartree
          ecutwfn1     6.00000000E+00 Hartree
          ecutwfn2     5.99695875E+00 Hartree
          ecutwfn3     5.99695875E+00 Hartree
          ecutwfn4     5.99695875E+00 Hartree
          ecutwfn5     5.99695875E+00 Hartree
           enunit           2
           getkss1          0
           getkss2          1
           getkss3          1
           getkss4          1
           getkss5          1
           getscr1          0
           getscr2          0
           getscr3          2
           getscr4          2
           getscr5          2
        gwcalctyp1          0
        gwcalctyp2          7
        gwcalctyp3          5
        gwcalctyp4          6
        gwcalctyp5          7
         icutcoul1          6
         icutcoul2          6
         icutcoul3          3
         icutcoul4          3
         icutcoul5          3
             iscf1          5
             iscf2          7
             iscf3          7
             iscf4          7
             iscf5          7
           istwfk        1    0    1    0    0    0    1    0
           jdtset        1    2    3    4    5
              kpt      0.00000000E+00  0.00000000E+00  0.00000000E+00
                       2.50000000E-01  0.00000000E+00  0.00000000E+00
                       5.00000000E-01  0.00000000E+00  0.00000000E+00
                       2.50000000E-01  2.50000000E-01  0.00000000E+00
                       5.00000000E-01  2.50000000E-01  0.00000000E+00
                      -2.50000000E-01  2.50000000E-01  0.00000000E+00
                       5.00000000E-01  5.00000000E-01  0.00000000E+00
                      -2.50000000E-01  5.00000000E-01  2.50000000E-01
            kptgw3     0.00000000E+00  0.00000000E+00  0.00000000E+00
                       5.00000000E-01  5.00000000E-01  0.00000000E+00
            kptgw4     0.00000000E+00  0.00000000E+00  0.00000000E+00
                       5.00000000E-01  5.00000000E-01  0.00000000E+00
            kptgw5     0.00000000E+00  0.00000000E+00  0.00000000E+00
                       5.00000000E-01  5.00000000E-01  0.00000000E+00
         kptrlatt        4    0    0      0    4    0      0    0    4
          kptrlen      2.90281476E+01
          kssform1          3
          kssform2          1
          kssform3          1
          kssform4          1
          kssform5          1
P           mkmem           8
            natom           2
            nband1         35
            nband2         16
            nband3          5
            nband4          5
            nband5          5
         nbandkss1         30
         nbandkss2          0
         nbandkss3          0
         nbandkss4          0
         nbandkss5          0
           nbdbuf1          5
           nbdbuf2          0
           nbdbuf3          0
           nbdbuf4          0
           nbdbuf5          0
           ndtset           5
            ngfft1         18      18      18
            ngfft2         16      16      16
            ngfft3         16      16      16
            ngfft4         16      16      16
            ngfft5         16      16      16
             nkpt           8
           nkptgw1          0
           nkptgw2          0
           nkptgw3          2
           nkptgw4          2
           nkptgw5          2
           npweps1          0
           npweps2         51
           npweps3          0
           npweps4          0
           npweps5          0
          npwsigx1          0
          npwsigx2          0
          npwsigx3         89
          npwsigx4         89
          npwsigx5         89
           npwwfn1          0
           npwwfn2        181
           npwwfn3        181
           npwwfn4        181
           npwwfn5        181
           nsheps1          0
           nsheps2          5
           nsheps3          0
           nsheps4          0
           nsheps5          0
          nshsigx1          0
          nshsigx2          0
          nshsigx3          8
          nshsigx4          8
          nshsigx5          8
            nstep         100
             nsym          48
           ntypat           1
              occ1     2.000000  2.000000  2.000000  2.000000  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  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     2.000000  2.000000  2.000000  2.000000  0.000000  0.000000
                       0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
                       0.000000  0.000000  0.000000  0.000000
              occ3     2.000000  2.000000  2.000000  2.000000  0.000000
              occ4     2.000000  2.000000  2.000000  2.000000  0.000000
              occ5     2.000000  2.000000  2.000000  2.000000  0.000000
        optdriver1          0
        optdriver2          3
        optdriver3          4
        optdriver4          4
        optdriver5          4
            rprim      0.0000000000E+00  5.0000000000E-01  5.0000000000E-01
                       5.0000000000E-01  0.0000000000E+00  5.0000000000E-01
                       5.0000000000E-01  5.0000000000E-01  0.0000000000E+00
          spgroup         227
           symrel      1  0  0   0  1  0   0  0  1      -1  0  0   0 -1  0   0  0 -1
                       0 -1  1   0 -1  0   1 -1  0       0  1 -1   0  1  0  -1  1  0
                      -1  0  0  -1  0  1  -1  1  0       1  0  0   1  0 -1   1 -1  0
                       0  1 -1   1  0 -1   0  0 -1       0 -1  1  -1  0  1   0  0  1
                      -1  0  0  -1  1  0  -1  0  1       1  0  0   1 -1  0   1  0 -1
                       0 -1  1   1 -1  0   0 -1  0       0  1 -1  -1  1  0   0  1  0
                       1  0  0   0  0  1   0  1  0      -1  0  0   0  0 -1   0 -1  0
                       0  1 -1   0  0 -1   1  0 -1       0 -1  1   0  0  1  -1  0  1
                      -1  0  1  -1  1  0  -1  0  0       1  0 -1   1 -1  0   1  0  0
                       0 -1  0   1 -1  0   0 -1  1       0  1  0  -1  1  0   0  1 -1
                       1  0 -1   0  0 -1   0  1 -1      -1  0  1   0  0  1   0 -1  1
                       0  1  0   0  0  1   1  0  0       0 -1  0   0  0 -1  -1  0  0
                       1  0 -1   0  1 -1   0  0 -1      -1  0  1   0 -1  1   0  0  1
                       0 -1  0   0 -1  1   1 -1  0       0  1  0   0  1 -1  -1  1  0
                      -1  0  1  -1  0  0  -1  1  0       1  0 -1   1  0  0   1 -1  0
                       0  1  0   1  0  0   0  0  1       0 -1  0  -1  0  0   0  0 -1
                       0  0 -1   0  1 -1   1  0 -1       0  0  1   0 -1  1  -1  0  1
                       1 -1  0   0 -1  1   0 -1  0      -1  1  0   0  1 -1   0  1  0
                       0  0  1   1  0  0   0  1  0       0  0 -1  -1  0  0   0 -1  0
                      -1  1  0  -1  0  0  -1  0  1       1 -1  0   1  0  0   1  0 -1
                       0  0  1   0  1  0   1  0  0       0  0 -1   0 -1  0  -1  0  0
                       1 -1  0   0 -1  0   0 -1  1      -1  1  0   0  1  0   0  1 -1
                       0  0 -1   1  0 -1   0  1 -1       0  0  1  -1  0  1   0 -1  1
                      -1  1  0  -1  0  1  -1  0  0       1 -1  0   1  0 -1   1  0  0
            tnons      0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
           tolwfr1     1.00000000E-10
           tolwfr2     0.00000000E+00
           tolwfr3     0.00000000E+00
           tolwfr4     0.00000000E+00
           tolwfr5     0.00000000E+00
            typat      1  1
              wtk        0.01563    0.12500    0.06250    0.09375    0.37500    0.18750
                         0.04688    0.09375
           xangst      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       1.3577364229E+00  1.3577364229E+00  1.3577364229E+00
            xcart      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       2.5657500000E+00  2.5657500000E+00  2.5657500000E+00
             xred      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       2.5000000000E-01  2.5000000000E-01  2.5000000000E-01
            znucl       14.00000

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

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

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

 chkinp: Checking input parameters for consistency, jdtset=   3.

 chkinp: Checking input parameters for consistency, jdtset=   4.

 chkinp: Checking input parameters for consistency, jdtset=   5.

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

 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)

 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
 R(1)=  0.0000000  5.1315000  5.1315000  G(1)= -0.0974374  0.0974374  0.0974374
 R(2)=  5.1315000  0.0000000  5.1315000  G(2)=  0.0974374 -0.0974374  0.0974374
 R(3)=  5.1315000  5.1315000  0.0000000  G(3)=  0.0974374  0.0974374 -0.0974374
 Unit cell volume ucvol=  2.7024832E+02 bohr^3
 Angles (23,13,12)=  6.00000000E+01  6.00000000E+01  6.00000000E+01 degrees

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  18  18  18
         ecut(hartree)=      6.000   => boxcut(ratio)=   2.25636

 getcut : COMMENT -
  Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
  is sufficient for exact treatment of convolution.
  Such a large boxcut is a waste : you could raise ecut
  e.g. ecut=    7.636752 Hartrees makes boxcut=2


--- Pseudopotential description ------------------------------------------------
- pspini: atom type   1  psp file is /home/gonze/ABINIT/ABINITv7.3.2/gonze/7.3.2-private/tests/Psps_for_tests/14si.pspnc
- pspatm: opening atomic psp file    /home/gonze/ABINIT/ABINITv7.3.2/gonze/7.3.2-private/tests/Psps_for_tests/14si.pspnc
-  Troullier-Martins psp for element  Si        Thu Oct 27 17:31:21 EDT 1994
- 14.00000   4.00000    940714                znucl, zion, pspdat
    1    1    2    2      2001   0.00000      pspcod,pspxc,lmax,lloc,mmax,r2well
    0   5.907  14.692    1   2.0872718        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2, epsatm
    1   2.617   4.181    1   2.0872718        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2, epsatm
    2   0.000   0.000    0   2.0872718        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2, epsatm
    1.80626423934776    0.22824404341771    1.17378968127746   rchrg,fchrg,qchrg
 pspatm: epsatm=    1.43386982
         --- l  ekb(1:nproj) -->
             0    3.287949
             1    1.849886
 pspatm: atomic psp has been read  and splines computed

   2.29419171E+01                                ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

P newkpt: treating     35 bands with npw=     181 for ikpt=   1 by node    0
P newkpt: treating     35 bands with npw=     187 for ikpt=   2 by node    0
P newkpt: treating     35 bands with npw=     180 for ikpt=   3 by node    0
P newkpt: treating     35 bands with npw=     178 for ikpt=   4 by node    0
P newkpt: treating     35 bands with npw=     188 for ikpt=   5 by node    0
P newkpt: treating     35 bands with npw=     192 for ikpt=   6 by node    0
P newkpt: treating     35 bands with npw=     190 for ikpt=   7 by node    0
P newkpt: treating     35 bands with npw=     200 for ikpt=   8 by node    0

_setup2: Arith. and geom. avg. npw (full set) are     188.297     188.215

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

     iter   Etot(hartree)      deltaE(h)  residm     vres2
 ETOT  1  -8.8533754534787    -8.853E+00 2.905E-03 4.333E+00
 ETOT  2  -8.8580366452433    -4.661E-03 3.152E-07 1.873E-01
 ETOT  3  -8.8581532485560    -1.166E-04 1.182E-05 3.805E-02
 ETOT  4  -8.8581677489423    -1.450E-05 2.618E-06 5.054E-03
 ETOT  5  -8.8581699164325    -2.167E-06 6.151E-07 3.320E-04
 ETOT  6  -8.8581701388538    -2.224E-07 6.182E-08 5.809E-06
 ETOT  7  -8.8581701420579    -3.204E-09 8.877E-10 1.763E-08
 ETOT  8  -8.8581701420578     7.816E-14 5.294E-11 1.818E-08

 At SCF step    8   max residual=  5.29E-11 < tolwfr=  1.00E-10 =>converged.

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  9.91736919E-05  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  9.91736919E-05  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  9.91736919E-05  sigma(2 1)=  0.00000000E+00


======================================================================
 Calculating and writing out Kohn-Sham electronic Structure file
 Using conjugate gradient wavefunctions and energies (kssform=3)
 number of Gamma centered plane waves    331
 number of Gamma centered shells     19
 number of bands     30
 maximum angular momentum components      3
 Conjugate gradient eigenvalues
   k    eigenvalues [Hartree]
   1     -0.2265  0.2150  0.2150  0.2150  0.3076  0.3076  0.3076  0.3295  0.4932
          0.5091  0.5091  0.6236  0.6236  0.6236  0.7633  1.0830  1.0830  1.0830
          1.1360  1.1360  1.1480  1.1480  1.1480  1.2963  1.2963  1.2963  1.5042
          1.5535  1.5535  1.5535
   2     -0.1967  0.0689  0.1863  0.1863  0.2841  0.3431  0.3431  0.4603  0.4843
          0.4843  0.5348  0.6401  0.7573  0.7573  0.8721  0.8736  0.8736  0.9372
          1.1318  1.1318  1.1920  1.1920  1.2566  1.2858  1.3254  1.3920  1.3920
          1.4663  1.4663  1.5054
   3     -0.1392 -0.0439  0.1698  0.1698  0.2666  0.3375  0.3375  0.4899  0.6140
          0.6140  0.6226  0.6307  0.6307  0.6753  0.9305  0.9441  1.0185  1.0185
          1.0341  1.0341  1.1663  1.2075  1.2075  1.2237  1.2237  1.2410  1.3676
          1.4050  1.4050  1.4239
   4     -0.1862  0.0855  0.1439  0.1439  0.2534  0.3272  0.4264  0.4264  0.5039
          0.5540  0.6218  0.6934  0.6934  0.7180  0.8532  0.8532  0.9063  0.9548
          0.9895  1.1484  1.2079  1.2296  1.2296  1.2983  1.2983  1.3217  1.3377
          1.4981  1.5248  1.5401
   5     -0.1257 -0.0211  0.0824  0.1321  0.2675  0.3766  0.4222  0.4329  0.5853
          0.6073  0.6680  0.6761  0.6841  0.8314  0.8753  0.8998  0.9297  0.9372
          0.9495  1.0515  1.1030  1.1451  1.1563  1.2309  1.2877  1.2980  1.3065
          1.3461  1.4045  1.4776
   6     -0.1508  0.0120  0.0741  0.1649  0.3017  0.3896  0.4015  0.4341  0.4558
          0.5654  0.6728  0.7025  0.7026  0.8241  0.8529  0.8567  0.9071  0.9984
          1.0149  1.1040  1.1149  1.1614  1.1926  1.2074  1.2362  1.2871  1.3482
          1.3601  1.4856  1.5016
   7     -0.0734 -0.0734  0.1080  0.1080  0.2373  0.2373  0.5798  0.5798  0.6274
          0.6274  0.6798  0.6798  0.6853  0.6853  0.9148  0.9148  0.9329  0.9329
          0.9591  0.9591  0.9869  0.9869  1.1917  1.1917  1.3045  1.3045  1.4584
          1.4584  1.4745  1.4745
   8     -0.0675 -0.0675  0.0702  0.0702  0.3706  0.3706  0.3948  0.3948  0.6034
          0.6034  0.6927  0.6927  0.8182  0.8182  0.8878  0.8878  0.9117  0.9117
          0.9565  0.9565  1.0857  1.0857  1.2279  1.2279  1.2290  1.2290  1.2637
          1.2637  1.4444  1.4444
 Test on the normalization of the wavefunctions
  min sum_G |a(n,k,G)| =  1.000000
  max sum_G |a(n,k,G)| =  1.000000
 Test on the orthogonalization of the wavefunctions
  min sum_G a(n,k,G)a(n',k,G) =  0.000000
  max sum_G a(n,k,G)a(n',k,G) =  0.000000

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

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

 Mean square residual over all n,k,spin=   5.0315E-08; max=  1.2223E-05
   0.0000  0.0000  0.0000    1  1.59352E-06 kpt; spin; max resid(k); each band:
  5.24E-14 2.26E-11 5.18E-11 5.29E-11 3.30E-14 3.30E-14 3.30E-14 8.29E-14
  5.09E-14 2.19E-14 2.19E-14 1.27E-14 1.42E-14 1.26E-14 3.47E-14 7.12E-14
  7.25E-14 8.62E-14 9.89E-13 3.50E-12 1.12E-13 1.12E-13 1.12E-13 1.15E-11
  1.15E-11 1.15E-11 9.45E-13 9.44E-13 9.44E-13 9.44E-13 8.93E-11 5.44E-11
  4.38E-08 1.59E-06 2.82E-11
   0.2500  0.0000  0.0000    1  3.51151E-09 kpt; spin; max resid(k); each band:
  5.22E-14 5.47E-14 5.42E-13 5.43E-13 5.39E-14 3.14E-14 3.13E-14 6.91E-14
  2.14E-14 2.15E-14 3.41E-14 4.36E-14 2.11E-14 2.11E-14 5.43E-14 3.61E-14
  3.61E-14 3.78E-14 6.92E-14 6.92E-14 3.88E-14 3.89E-14 5.32E-14 7.98E-14
  1.37E-11 1.97E-11 1.97E-11 1.61E-13 1.66E-13 3.39E-13 3.36E-13 1.70E-11
  7.71E-11 2.98E-11 3.51E-09
   0.5000  0.0000  0.0000    1  4.04741E-10 kpt; spin; max resid(k); each band:
  5.90E-14 4.61E-14 7.49E-13 7.49E-13 5.78E-14 2.59E-14 2.56E-14 2.41E-14
  3.05E-14 3.05E-14 6.10E-14 3.30E-14 3.33E-14 6.14E-14 7.42E-14 5.05E-14
  4.43E-14 4.38E-14 7.76E-12 7.76E-12 1.28E-13 1.28E-12 1.28E-12 7.51E-14
  1.77E-12 5.75E-14 8.11E-13 1.18E-13 1.18E-13 1.40E-13 3.35E-14 3.66E-14
  8.51E-13 2.53E-12 4.05E-10
   0.2500  0.2500  0.0000    1  1.22232E-05 kpt; spin; max resid(k); each band:
  6.40E-14 2.66E-12 4.92E-14 4.92E-14 3.17E-14 7.60E-14 2.64E-12 2.64E-12
  1.10E-13 2.22E-14 4.97E-14 1.39E-14 1.39E-14 8.18E-14 4.55E-14 4.55E-14
  5.27E-12 5.65E-14 4.51E-14 2.59E-13 8.92E-14 1.14E-12 1.14E-12 4.27E-14
  4.27E-14 1.05E-13 2.64E-13 3.53E-13 2.07E-11 8.38E-12 8.50E-12 3.48E-12
  6.64E-12 7.35E-11 1.22E-05
   0.5000  0.2500  0.0000    1  9.80060E-11 kpt; spin; max resid(k); each band:
  5.78E-14 5.77E-14 4.42E-14 4.91E-14 3.19E-14 3.83E-14 5.51E-14 3.43E-14
  4.73E-14 3.46E-14 3.49E-14 6.43E-14 3.73E-14 6.71E-14 3.20E-14 6.56E-14
  4.10E-14 5.47E-14 4.26E-14 5.36E-14 7.81E-14 6.56E-14 2.34E-13 1.07E-13
  7.28E-14 1.83E-14 6.66E-14 8.15E-14 2.32E-13 5.97E-14 1.96E-13 2.36E-13
  1.09E-12 2.55E-11 9.80E-11
  -0.2500  0.2500  0.0000    1  2.11763E-07 kpt; spin; max resid(k); each band:
  5.65E-14 6.05E-14 4.13E-14 5.24E-14 3.70E-14 3.23E-14 5.38E-14 4.93E-14
  2.55E-14 3.73E-14 4.53E-14 3.22E-14 4.49E-14 5.93E-14 7.22E-14 5.93E-12
  3.22E-14 8.94E-12 7.50E-14 1.92E-13 4.49E-14 6.99E-14 7.63E-14 1.26E-13
  7.98E-14 1.13E-11 2.10E-13 1.59E-13 7.31E-13 1.10E-12 6.51E-12 7.52E-11
  5.41E-11 2.12E-07 1.08E-08
   0.5000  0.5000  0.0000    1  7.31932E-11 kpt; spin; max resid(k); each band:
  5.93E-14 5.93E-14 4.79E-14 4.78E-14 2.96E-14 2.96E-14 6.77E-12 6.77E-12
  4.07E-14 3.86E-14 7.33E-14 7.33E-14 2.29E-14 2.29E-14 4.56E-14 4.56E-14
  2.10E-14 2.31E-14 1.42E-12 1.42E-12 4.38E-14 4.38E-14 4.03E-14 4.03E-14
  3.21E-11 3.21E-11 1.09E-13 1.23E-13 1.35E-13 1.35E-13 4.13E-13 3.11E-12
  1.65E-12 1.73E-12 7.32E-11
  -0.2500  0.5000  0.2500    1  2.24117E-11 kpt; spin; max resid(k); each band:
  1.64E-12 1.65E-12 3.99E-14 3.99E-14 3.60E-14 3.60E-14 4.35E-14 4.43E-14
  4.90E-14 4.90E-14 5.22E-14 5.18E-14 2.81E-14 2.81E-14 3.47E-14 3.66E-14
  4.90E-12 4.90E-12 7.93E-12 1.60E-11 8.89E-14 8.89E-14 1.48E-13 7.63E-14
  1.36E-13 1.36E-13 1.40E-11 1.62E-11 1.44E-13 1.44E-13 1.04E-12 4.35E-12
  1.09E-12 2.24E-11 1.55E-12
 reduced coordinates (array xred) for    2 atoms
       0.000000000000      0.000000000000      0.000000000000
       0.250000000000      0.250000000000      0.250000000000
 rms dE/dt=  2.7073E-30; max dE/dt=  3.6814E-30; dE/dt below (all hartree)
    1       0.000000000000     -0.000000000000      0.000000000000
    2      -0.000000000000     -0.000000000000      0.000000000000

 cartesian coordinates (angstrom) at end:
    1      0.00000000000000     0.00000000000000     0.00000000000000
    2      1.35773642293979     1.35773642293979     1.35773642293979

 cartesian forces (hartree/bohr) at end:
    1      0.00000000000000    -0.00000000000000    -0.00000000000000
    2     -0.00000000000000     0.00000000000000     0.00000000000000
 frms,max,avg= 2.9989217E-31 4.8680883E-31   0.000E+00  0.000E+00  0.000E+00 h/b

 cartesian forces (eV/Angstrom) at end:
    1      0.00000000000000    -0.00000000000000    -0.00000000000000
    2     -0.00000000000000     0.00000000000000     0.00000000000000
 frms,max,avg= 1.5421074E-29 2.5032715E-29   0.000E+00  0.000E+00  0.000E+00 e/A
 length scales= 10.263000000000 10.263000000000 10.263000000000 bohr
              =  5.430945691759  5.430945691759  5.430945691759 angstroms
 prteigrs : about to open file t86o_DS1_EIG
 Fermi (or HOMO) energy (hartree) =   0.21497   Average Vxc (hartree)=  -0.35216
 Eigenvalues (hartree) for nkpt=   8  k points:
 kpt#   1, nband= 35, wtk=  0.01563, kpt=  0.0000  0.0000  0.0000 (reduced coord)
  -0.22646   0.21497   0.21497   0.21497   0.30762   0.30762   0.30762   0.32949
   0.49316   0.50913   0.50913   0.62361   0.62361   0.62361   0.76335   1.08297
   1.08297   1.08297   1.13598   1.13598   1.14805   1.14805   1.14805   1.29629
   1.29629   1.29629   1.50416   1.55347   1.55347   1.55347   1.67906   1.67906
   1.72737   1.72762   1.72936
 kpt#   2, nband= 35, wtk=  0.12500, kpt=  0.2500  0.0000  0.0000 (reduced coord)
  -0.19674   0.06895   0.18631   0.18631   0.28414   0.34307   0.34307   0.46030
   0.48428   0.48428   0.53479   0.64012   0.75731   0.75731   0.87208   0.87357
   0.87357   0.93717   1.13179   1.13179   1.19197   1.19197   1.25661   1.28581
   1.32542   1.39204   1.39204   1.46631   1.46631   1.50541   1.50541   1.59145
   1.61382   1.62859   1.62859
 kpt#   3, nband= 35, wtk=  0.06250, kpt=  0.5000  0.0000  0.0000 (reduced coord)
  -0.13915  -0.04392   0.16983   0.16983   0.26662   0.33755   0.33755   0.48987
   0.61399   0.61399   0.62259   0.63074   0.63074   0.67531   0.93052   0.94409
   1.01845   1.01845   1.03405   1.03405   1.16626   1.20747   1.20747   1.22366
   1.22366   1.24097   1.36760   1.40495   1.40495   1.42392   1.43806   1.43806
   1.52779   1.55520   1.73369
 kpt#   4, nband= 35, wtk=  0.09375, kpt=  0.2500  0.2500  0.0000 (reduced coord)
  -0.18619   0.08553   0.14386   0.14386   0.25339   0.32724   0.42642   0.42642
   0.50392   0.55396   0.62182   0.69340   0.69340   0.71802   0.85322   0.85322
   0.90632   0.95479   0.98947   1.14838   1.20787   1.22965   1.22965   1.29833
   1.29833   1.32170   1.33770   1.49807   1.52483   1.54011   1.54011   1.58855
   1.58855   1.61245   1.66263
 kpt#   5, nband= 35, wtk=  0.37500, kpt=  0.5000  0.2500  0.0000 (reduced coord)
  -0.12574  -0.02107   0.08238   0.13214   0.26749   0.37656   0.42217   0.43289
   0.58531   0.60735   0.66800   0.67613   0.68407   0.83141   0.87534   0.89979
   0.92973   0.93716   0.94953   1.05152   1.10298   1.14508   1.15633   1.23090
   1.28774   1.29799   1.30651   1.34609   1.40450   1.47760   1.50215   1.55659
   1.57243   1.61386   1.63489
 kpt#   6, nband= 35, wtk=  0.18750, kpt= -0.2500  0.2500  0.0000 (reduced coord)
  -0.15081   0.01205   0.07414   0.16493   0.30167   0.38964   0.40146   0.43413
   0.45577   0.56543   0.67280   0.70253   0.70256   0.82413   0.85290   0.85666
   0.90712   0.99840   1.01494   1.10400   1.11491   1.16141   1.19264   1.20745
   1.23624   1.28709   1.34821   1.36015   1.48562   1.50158   1.53216   1.57876
   1.59115   1.60895   1.61220
 kpt#   7, nband= 35, wtk=  0.04688, kpt=  0.5000  0.5000  0.0000 (reduced coord)
  -0.07339  -0.07339   0.10800   0.10800   0.23733   0.23733   0.57984   0.57984
   0.62744   0.62744   0.67985   0.67985   0.68529   0.68529   0.91483   0.91483
   0.93294   0.93294   0.95908   0.95908   0.98686   0.98686   1.19169   1.19169
   1.30447   1.30447   1.45840   1.45840   1.47448   1.47448   1.55508   1.55508
   1.56936   1.56936   1.66799
 kpt#   8, nband= 35, wtk=  0.09375, kpt= -0.2500  0.5000  0.2500 (reduced coord)
  -0.06749  -0.06749   0.07016   0.07016   0.37064   0.37064   0.39478   0.39478
   0.60342   0.60342   0.69267   0.69267   0.81818   0.81818   0.88778   0.88778
   0.91169   0.91169   0.95649   0.95649   1.08568   1.08568   1.22794   1.22794
   1.22902   1.22902   1.26372   1.26372   1.44437   1.44437   1.55763   1.55763
   1.61780   1.61780   1.70500
 Fermi (or HOMO) energy (eV) =   5.84952   Average Vxc (eV)=  -9.58281
 Eigenvalues (   eV  ) for nkpt=   8  k points:
 kpt#   1, nband= 35, wtk=  0.01563, kpt=  0.0000  0.0000  0.0000 (reduced coord)
  -6.16234   5.84952   5.84952   5.84952   8.37086   8.37086   8.37086   8.96589
  13.41950  13.85408  13.85408  16.96920  16.96920  16.96920  20.77172  29.46922
  29.46922  29.46922  30.91149  30.91149  31.23994  31.23994  31.23994  35.27388
  35.27388  35.27388  40.93030  42.27208  42.27208  42.27208  45.68957  45.68957
  47.00414  47.01099  47.05816
 kpt#   2, nband= 35, wtk=  0.12500, kpt=  0.2500  0.0000  0.0000 (reduced coord)
  -5.35351   1.87613   5.06963   5.06963   7.73189   9.33553   9.33553  12.52538
  13.17789  13.17789  14.55232  17.41842  20.60752  20.60752  23.73051  23.77101
  23.77101  25.50178  30.79765  30.79765  32.43517  32.43517  34.19411  34.98878
  36.06663  37.87942  37.87942  39.90025  39.90025  40.96436  40.96436  43.30546
  43.91417  44.31626  44.31626
 kpt#   3, nband= 35, wtk=  0.06250, kpt=  0.5000  0.0000  0.0000 (reduced coord)
  -3.78654  -1.19526   4.62120   4.62120   7.25514   9.18508   9.18508  13.32994
  16.70756  16.70756  16.94152  17.16323  17.16323  18.37600  25.32070  25.69011
  27.71344  27.71344  28.13804  28.13804  31.73556  32.85705  32.85705  33.29736
  33.29736  33.76861  37.21435  38.23066  38.23066  38.74687  39.13168  39.13168
  41.57323  42.31912  47.17619
 kpt#   4, nband= 35, wtk=  0.09375, kpt=  0.2500  0.2500  0.0000 (reduced coord)
  -5.06655   2.32741   3.91473   3.91473   6.89517   8.90466  11.60342  11.60342
  13.71238  15.07403  16.92053  18.86850  18.86850  19.53841  23.21722  23.21722
  24.66235  25.98127  26.92495  31.24905  32.86794  33.46039  33.46039  35.32925
  35.32925  35.96523  36.40069  40.76458  41.49274  41.90851  41.90851  43.22654
  43.22654  43.87707  45.24234
 kpt#   5, nband= 35, wtk=  0.37500, kpt=  0.5000  0.2500  0.0000 (reduced coord)
  -3.42149  -0.57336   2.24166   3.59565   7.27883  10.24668  11.48794  11.77967
  15.92711  16.52680  18.17731  18.39838  18.61459  22.62386  23.81929  24.48440
  25.29926  25.50152  25.83789  28.61328  30.01374  31.15927  31.46532  33.49444
  35.04120  35.32009  35.55185  36.62890  38.21836  40.20750  40.87548  42.35687
  42.78791  43.91529  44.48770
 kpt#   6, nband= 35, wtk=  0.18750, kpt= -0.2500  0.2500  0.0000 (reduced coord)
  -4.10368   0.32784   2.01757   4.48793   8.20873  10.60251  10.92435  11.81318
  12.40202  15.38619  18.30777  19.11687  19.11776  22.42565  23.20849  23.31093
  24.68387  27.16783  27.61791  30.04132  30.33830  31.60347  32.45337  32.85628
  33.63972  35.02361  36.68655  37.01151  40.42577  40.86005  41.69229  42.96021
  43.29726  43.78186  43.87022
 kpt#   7, nband= 35, wtk=  0.04688, kpt=  0.5000  0.5000  0.0000 (reduced coord)
  -1.99693  -1.99693   2.93886   2.93886   6.45820   6.45820  15.77827  15.77827
  17.07360  17.07360  18.49965  18.49965  18.64760  18.64760  24.89370  24.89370
  25.38647  25.38647  26.09801  26.09801  26.85386  26.85386  32.42766  32.42766
  35.49657  35.49657  39.68520  39.68520  40.12278  40.12278  42.31591  42.31591
  42.70443  42.70443  45.38829
 kpt#   8, nband= 35, wtk=  0.09375, kpt= -0.2500  0.5000  0.2500 (reduced coord)
  -1.83662  -1.83662   1.90913   1.90913  10.08560  10.08560  10.74247  10.74247
  16.41995  16.41995  18.84856  18.84856  22.26381  22.26381  24.15777  24.15777
  24.80842  24.80842  26.02742  26.02742  29.54272  29.54272  33.41385  33.41385
  33.44325  33.44325  34.38752  34.38752  39.30338  39.30338  42.38520  42.38520
  44.02264  44.02264  46.39552
 Total charge density [el/Bohr^3]
,     Maximum=    8.6522E-02  at reduced coord.    0.1111    0.1111    0.6667
,Next maximum=    8.6522E-02  at reduced coord.    0.1111    0.6667    0.1111
,     Minimum=    3.1369E-03  at reduced coord.    0.5000    0.5000    0.5000
,Next minimum=    3.2678E-03  at reduced coord.    0.7778    0.7222    0.7222
,  Integrated=    8.0000E+00

--------------------------------------------------------------------------------
 Components of total free energy (in Hartree) :

    Kinetic energy  =  3.01335525917110E+00
    Hartree energy  =  5.52776475163077E-01
    XC energy       = -3.53505972344498E+00
    Ewald energy    = -8.39800922793231E+00
    PspCore energy  =  8.48919894704955E-02
    Loc. psp. energy= -2.49365793857257E+00
    NL   psp  energy=  1.91753302408736E+00
    >>>>>>>>> Etotal= -8.85817014205782E+00

 Other information on the energy :
    Total energy(eV)= -2.41043068032726E+02 ; Band energy (Ha)=   2.2481648130E-01
--------------------------------------------------------------------------------

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  9.91736919E-05  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  9.91736919E-05  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  9.91736919E-05  sigma(2 1)=  0.00000000E+00

-Cartesian components of stress tensor (GPa)         [Pressure= -2.9178E+00 GPa]
- sigma(1 1)=  2.91779026E+00  sigma(3 2)=  0.00000000E+00
- sigma(2 2)=  2.91779026E+00  sigma(3 1)=  0.00000000E+00
- sigma(3 3)=  2.91779026E+00  sigma(2 1)=  0.00000000E+00

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

 mkfilename : getkss/=0, take file _KSS from output of DATASET   1.

 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)

 SCREENING: Calculation of the susceptibility and dielectric matrices

 Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
 Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc =  8

 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
 R(1)=  0.0000000  5.1315000  5.1315000  G(1)= -0.0974374  0.0974374  0.0974374
 R(2)=  5.1315000  0.0000000  5.1315000  G(2)=  0.0974374 -0.0974374  0.0974374
 R(3)=  5.1315000  5.1315000  0.0000000  G(3)=  0.0974374  0.0974374 -0.0974374
 Unit cell volume ucvol=  2.7024832E+02 bohr^3
 Angles (23,13,12)=  6.00000000E+01  6.00000000E+01  6.00000000E+01 degrees

--- Pseudopotential description ------------------------------------------------
- pspini: atom type   1  psp file is /home/gonze/ABINIT/ABINITv7.3.2/gonze/7.3.2-private/tests/Psps_for_tests/14si.pspnc
- pspatm: opening atomic psp file    /home/gonze/ABINIT/ABINITv7.3.2/gonze/7.3.2-private/tests/Psps_for_tests/14si.pspnc
-  Troullier-Martins psp for element  Si        Thu Oct 27 17:31:21 EDT 1994
- 14.00000   4.00000    940714                znucl, zion, pspdat
    1    1    2    2      2001   0.00000      pspcod,pspxc,lmax,lloc,mmax,r2well
    0   5.907  14.692    1   2.0872718        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2, epsatm
    1   2.617   4.181    1   2.0872718        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2, epsatm
    2   0.000   0.000    0   2.0872718        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2, epsatm
    1.80626423934776    0.22824404341771    1.17378968127746   rchrg,fchrg,qchrg
 pspatm: epsatm=    1.43386982
         --- l  ekb(1:nproj) -->
             0    3.287949
             1    1.849886
 pspatm: atomic psp has been read  and splines computed

--------------------------------------------------------------------------------

 ==== K-mesh for the wavefunctions ====
 Number of points in the irreducible wedge :     8
 Reduced coordinates and weights :

     1)     0.00000000E+00  0.00000000E+00  0.00000000E+00       0.01563
     2)     2.50000000E-01  0.00000000E+00  0.00000000E+00       0.12500
     3)     5.00000000E-01  0.00000000E+00  0.00000000E+00       0.06250
     4)     2.50000000E-01  2.50000000E-01  0.00000000E+00       0.09375
     5)     5.00000000E-01  2.50000000E-01  0.00000000E+00       0.37500
     6)    -2.50000000E-01  2.50000000E-01  0.00000000E+00       0.18750
     7)     5.00000000E-01  5.00000000E-01  0.00000000E+00       0.04688
     8)    -2.50000000E-01  5.00000000E-01  2.50000000E-01       0.09375

 Together with 48 symmetry operations and time-reversal symmetry 
 yields    64 points in the full Brillouin Zone.


 ==== Q-mesh for the screening function ====
 Number of points in the irreducible wedge :     8
 Reduced coordinates and weights :

     1)     0.00000000E+00  0.00000000E+00  0.00000000E+00       0.01563
     2)     2.50000000E-01  0.00000000E+00  0.00000000E+00       0.12500
     3)     5.00000000E-01  0.00000000E+00  0.00000000E+00       0.06250
     4)     2.50000000E-01  2.50000000E-01  0.00000000E+00       0.09375
     5)     5.00000000E-01  2.50000000E-01  0.00000000E+00       0.37500
     6)    -2.50000000E-01  2.50000000E-01  0.00000000E+00       0.18750
     7)     5.00000000E-01  5.00000000E-01  0.00000000E+00       0.04688
     8)    -2.50000000E-01  5.00000000E-01  2.50000000E-01       0.09375

 Together with 48 symmetry operations and time-reversal symmetry 
 yields    64 points in the full Brillouin Zone.


 setmesh: FFT mesh size selected  =  20x 20x 20
          total number of points  =     8000


 k       eigenvalues [eV]
  1         -6.16   5.85   5.85   5.85   8.37   8.37   8.37   8.97  13.42  13.85
            13.85  16.97  16.97  16.97  20.77  29.47
  2         -5.35   1.88   5.07   5.07   7.73   9.34   9.34  12.53  13.18  13.18
            14.55  17.42  20.61  20.61  23.73  23.77
  3         -3.79  -1.20   4.62   4.62   7.26   9.19   9.19  13.33  16.71  16.71
            16.94  17.16  17.16  18.38  25.32  25.69
  4         -5.07   2.33   3.91   3.91   6.90   8.90  11.60  11.60  13.71  15.07
            16.92  18.87  18.87  19.54  23.22  23.22
  5         -3.42  -0.57   2.24   3.60   7.28  10.25  11.49  11.78  15.93  16.53
            18.18  18.40  18.61  22.62  23.82  24.48
  6         -4.10   0.33   2.02   4.49   8.21  10.60  10.92  11.81  12.40  15.39
            18.31  19.12  19.12  22.43  23.21  23.31
  7         -2.00  -2.00   2.94   2.94   6.46   6.46  15.78  15.78  17.07  17.07
            18.50  18.50  18.65  18.65  24.89  24.89
  8         -1.84  -1.84   1.91   1.91  10.09  10.09  10.74  10.74  16.42  16.42
            18.85  18.85  22.26  22.26  24.16  24.16
 Number of electrons calculated from density =    8.0000; Expected =    8.0000
 average of density, n =  0.029602
 r_s =    2.0054
 omega_plasma =   16.5966 [eV]


 calculating chi0 at frequencies [eV] :
  1    0.000000E+00    0.000000E+00


--------------------------------------------------------------------------------
  q-point number  1        q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
  chi0(G,G') at the    1 th omega   0.0000   0.0000 [eV]
       1       2       3       4       5       6       7       8       9
    1  -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  -0.000

    2   0.000 -15.574   0.000  -0.242  -0.000  -0.187   0.000  -0.201   0.000
       -0.000   0.000  -5.111  -0.000  -0.367   0.000  -0.349  -0.000  -0.361

 For q-point:  0.000010 0.000020 0.000030
  dielectric constant =  23.6278
  dielectric constant without local fields =  25.8222

  Average fulfillment of the sum rule on Im[epsilon] for q-point    1 :     34.63  [%]
  Heads and wings of the symmetrical epsilon^-1(G,G')

   Upper and lower wings at the    1 th omega   0.0000   0.0000 [eV]
       1       2       3       4       5       6       7       8       9
      0.042   0.004  -0.004  -0.011   0.011   0.011  -0.011  -0.004   0.004
      0.000   0.004   0.004  -0.011  -0.011   0.011   0.011  -0.004  -0.004
       1       2       3       4       5       6       7       8       9
      0.042   0.004  -0.004  -0.011   0.011   0.011  -0.011  -0.004   0.004
      0.000  -0.004  -0.004   0.011   0.011  -0.011  -0.011   0.004   0.004




--------------------------------------------------------------------------------
  q-point number  2        q = ( 0.250000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
  chi0(G,G') at the    1 th omega   0.0000   0.0000 [eV]
       1       2       3       4       5       6       7       8       9
    1  -8.560  -1.641   2.472  -0.884  -1.890  -0.882  -1.892  -0.882  -1.891
       -0.000  -1.641  -2.472  -0.884   1.890  -0.882   1.892  -0.882   1.891

    2  -1.641 -13.342   0.000  -0.589   0.000  -0.532   0.000  -0.549  -0.000
        1.641   0.000  -4.413  -0.000   0.041   0.000   0.054  -0.000   0.042

  Average fulfillment of the sum rule on Im[epsilon] for q-point    2 :     74.03  [%]


--------------------------------------------------------------------------------
  q-point number  3        q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
  chi0(G,G') at the    1 th omega   0.0000   0.0000 [eV]
       1       2       3       4       5       6       7       8       9
    1 -14.512  -2.036   2.999  -2.084  -2.561  -2.077  -2.564  -2.079  -2.562
       -0.000  -2.036  -2.999  -2.084   2.561  -2.077   2.564  -2.079   2.562

    2  -2.036 -10.584  -0.000   0.084  -0.000   0.138  -0.000   0.121   0.000
        2.036  -0.000  -3.970   0.000   0.270   0.000   0.284  -0.000   0.273

  Average fulfillment of the sum rule on Im[epsilon] for q-point    3 :     61.82  [%]


--------------------------------------------------------------------------------
  q-point number  4        q = ( 0.250000, 0.250000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
  chi0(G,G') at the    1 th omega   0.0000   0.0000 [eV]
       1       2       3       4       5       6       7       8       9
    1 -10.943  -2.276  -0.135  -0.135  -2.276  -0.135  -2.276  -2.276  -0.135
        0.000  -2.276   0.135  -0.135   2.276  -0.135   2.276  -2.276   0.135

    2  -2.276 -14.302   0.000  -0.536  -0.000  -0.490   0.000  -0.581  -0.000
        2.276   0.000  -3.589  -0.000   0.239   0.000   0.249  -0.000  -0.391

  Average fulfillment of the sum rule on Im[epsilon] for q-point    4 :     70.99  [%]


--------------------------------------------------------------------------------
  q-point number  5        q = ( 0.500000, 0.250000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
  chi0(G,G') at the    1 th omega   0.0000   0.0000 [eV]
       1       2       3       4       5       6       7       8       9
    1 -16.426  -2.476   0.520  -1.643  -2.855  -1.640  -2.855  -2.614  -1.758
       -0.000  -2.476  -0.520  -1.643   2.855  -1.640   2.855  -2.614   1.758

    2  -2.476 -11.447   0.000  -0.205  -0.000  -0.163  -0.000  -0.140  -0.000
        2.476   0.000  -3.272   0.000   0.401   0.000   0.410  -0.000   0.001

  Average fulfillment of the sum rule on Im[epsilon] for q-point    5 :     60.79  [%]


--------------------------------------------------------------------------------
  q-point number  6        q = (-0.250000, 0.250000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
  chi0(G,G') at the    1 th omega   0.0000   0.0000 [eV]
       1       2       3       4       5       6       7       8       9
    1 -14.827   0.369  -2.421  -2.385  -2.389  -2.389  -2.385  -2.421   0.369
       -0.000   0.369   2.421  -2.385   2.389  -2.389   2.385  -2.421  -0.369

    2   0.369 -17.978   0.000   0.689   0.000   0.711   0.000  -0.190  -0.000
       -0.369  -0.000  -3.408  -0.000  -0.200   0.000  -0.192  -0.000  -1.731

  Average fulfillment of the sum rule on Im[epsilon] for q-point    6 :     63.49  [%]


--------------------------------------------------------------------------------
  q-point number  7        q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
  chi0(G,G') at the    1 th omega   0.0000   0.0000 [eV]
       1       2       3       4       5       6       7       8       9
    1 -17.630  -2.815  -1.412  -1.412  -2.815  -1.412  -2.815  -2.815  -1.412
       -0.000  -2.815   1.412  -1.412   2.815  -1.412   2.815  -2.815   1.412

    2  -2.815 -11.812  -0.000  -0.189  -0.000  -0.162  -0.000   0.007   0.000
        2.815  -0.000  -2.303  -0.000   0.426   0.000   0.441  -0.000  -0.189

  Average fulfillment of the sum rule on Im[epsilon] for q-point    7 :     58.71  [%]


--------------------------------------------------------------------------------
  q-point number  8        q = (-0.250000, 0.500000, 0.250000) [r.l.u.]
--------------------------------------------------------------------------------
  chi0(G,G') at the    1 th omega   0.0000   0.0000 [eV]
       1       2       3       4       5       6       7       8       9
    1 -18.874  -1.477  -2.620  -2.879  -2.538  -2.539  -2.879  -2.620  -1.477
        0.000  -1.477   2.620  -2.879   2.538  -2.539   2.879  -2.620   1.477

    2  -1.477 -18.863   0.000  -0.243   0.000   1.578  -0.000  -0.404  -0.000
        1.477   0.000  -2.464  -0.000  -0.000   0.000   0.068  -0.000   0.000

  Average fulfillment of the sum rule on Im[epsilon] for q-point    8 :     58.76  [%]

================================================================================
== DATASET  3 ==================================================================
-   nproc =    1

 mkfilename : getscr/=0, take file _SCR from output of DATASET   2.

 mkfilename : getkss/=0, take file _KSS from output of DATASET   1.

 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)

 SIGMA: Calculation of the GW corrections

 Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
 Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc =  8

 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
 R(1)=  0.0000000  5.1315000  5.1315000  G(1)= -0.0974374  0.0974374  0.0974374
 R(2)=  5.1315000  0.0000000  5.1315000  G(2)=  0.0974374 -0.0974374  0.0974374
 R(3)=  5.1315000  5.1315000  0.0000000  G(3)=  0.0974374  0.0974374 -0.0974374
 Unit cell volume ucvol=  2.7024832E+02 bohr^3
 Angles (23,13,12)=  6.00000000E+01  6.00000000E+01  6.00000000E+01 degrees
--------------------------------------------------------------------------------

 ==== K-mesh for the wavefunctions ====
 Number of points in the irreducible wedge :     8
 Reduced coordinates and weights :

     1)     0.00000000E+00  0.00000000E+00  0.00000000E+00       0.01563
     2)     2.50000000E-01  0.00000000E+00  0.00000000E+00       0.12500
     3)     5.00000000E-01  0.00000000E+00  0.00000000E+00       0.06250
     4)     2.50000000E-01  2.50000000E-01  0.00000000E+00       0.09375
     5)     5.00000000E-01  2.50000000E-01  0.00000000E+00       0.37500
     6)    -2.50000000E-01  2.50000000E-01  0.00000000E+00       0.18750
     7)     5.00000000E-01  5.00000000E-01  0.00000000E+00       0.04688
     8)    -2.50000000E-01  5.00000000E-01  2.50000000E-01       0.09375

 Together with 48 symmetry operations and time-reversal symmetry 
 yields    64 points in the full Brillouin Zone.


 ==== Q-mesh for screening function ====
 Number of points in the irreducible wedge :     8
 Reduced coordinates and weights :

     1)     0.00000000E+00  0.00000000E+00  0.00000000E+00       0.01563
     2)     2.50000000E-01  0.00000000E+00  0.00000000E+00       0.12500
     3)     5.00000000E-01  0.00000000E+00  0.00000000E+00       0.06250
     4)     2.50000000E-01  2.50000000E-01  0.00000000E+00       0.09375
     5)     5.00000000E-01  2.50000000E-01  0.00000000E+00       0.37500
     6)    -2.50000000E-01  2.50000000E-01  0.00000000E+00       0.18750
     7)     5.00000000E-01  5.00000000E-01  0.00000000E+00       0.04688
     8)    -2.50000000E-01  5.00000000E-01  2.50000000E-01       0.09375

 Together with 48 symmetry operations and time-reversal symmetry 
 yields    64 points in the full Brillouin Zone.


 setmesh: FFT mesh size selected  =  20x 20x 20
          total number of points  =     8000


 k       eigenvalues [eV]
  1         -6.16   5.85   5.85   5.85   8.37
  2         -5.35   1.88   5.07   5.07   7.73
  3         -3.79  -1.20   4.62   4.62   7.26
  4         -5.07   2.33   3.91   3.91   6.90
  5         -3.42  -0.57   2.24   3.60   7.28
  6         -4.10   0.33   2.02   4.49   8.21
  7         -2.00  -2.00   2.94   2.94   6.46
  8         -1.84  -1.84   1.91   1.91  10.09
 Number of electrons calculated from density =    8.0000; Expected =    8.0000
 average of density, n =  0.029602
 r_s =    2.0054
 omega_plasma =   16.5966 [eV]


 === KS Band Gaps ===
  >>>> For spin  1
   Minimum optical gap =   2.5213 [eV], located at k-point      :   0.0000  0.0000  0.0000
   Fundamental gap     =   0.6087 [eV], Top of valence bands at :   0.0000  0.0000  0.0000
                                        Bottom of conduction at :   0.5000  0.5000  0.0000
 SIGMA fundamental parameters:
 Hartree-Fock
 number of plane-waves for SigmaX                   89
 number of plane-waves for SigmaC and W              1
 number of plane-waves for wavefunctions           181
 number of bands                                     5
 number of independent spin polarizations            1
 number of spinorial components                      1
 number of k-points in IBZ                           8
 number of q-points in IBZ                           8
 number of symmetry operations                      48
 number of k-points in BZ                           64
 number of q-points in BZ                           64
 number of frequencies for dSigma/dE                 1
 frequency step for dSigma/dE [eV]                0.00
 number of omega for Sigma on real axis              0
 max omega for Sigma on real axis  [eV]           0.00
 zcut for avoiding poles [eV]                     0.10

 matrix elements of self-energy operator (all in [eV])

 Perturbative Calculation

 k =    0.000   0.000   0.000
 Band     E0 <VxcLDA>   SigX SigC(E0)      Z dSigC/dE  Sig(E)    E-E0       E
    4   5.850 -11.213 -12.500   0.000   1.000   0.000 -12.500  -1.287   4.562
    5   8.371 -10.021  -5.651   0.000   1.000   0.000  -5.651   4.370  12.741

 E^0_gap          2.521
 E^GW_gap         8.179
 DeltaE^GW_gap    5.657


 k =    0.500   0.500   0.000
 Band     E0 <VxcLDA>   SigX SigC(E0)      Z dSigC/dE  Sig(E)    E-E0       E
    4   2.939 -10.534 -12.918   0.000   1.000   0.000 -12.918  -2.384   0.555
    5   6.458  -9.062  -5.077   0.000   1.000   0.000  -5.077   3.985  10.443

 E^0_gap          3.519
 E^GW_gap         9.888
 DeltaE^GW_gap    6.369


================================================================================
== DATASET  4 ==================================================================
-   nproc =    1

 mkfilename : getscr/=0, take file _SCR from output of DATASET   2.

 mkfilename : getkss/=0, take file _KSS from output of DATASET   1.

 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)

 SIGMA: Calculation of the GW corrections

 Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
 Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc =  8

 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
 R(1)=  0.0000000  5.1315000  5.1315000  G(1)= -0.0974374  0.0974374  0.0974374
 R(2)=  5.1315000  0.0000000  5.1315000  G(2)=  0.0974374 -0.0974374  0.0974374
 R(3)=  5.1315000  5.1315000  0.0000000  G(3)=  0.0974374  0.0974374 -0.0974374
 Unit cell volume ucvol=  2.7024832E+02 bohr^3
 Angles (23,13,12)=  6.00000000E+01  6.00000000E+01  6.00000000E+01 degrees
--------------------------------------------------------------------------------

 ==== K-mesh for the wavefunctions ====
 Number of points in the irreducible wedge :     8
 Reduced coordinates and weights :

     1)     0.00000000E+00  0.00000000E+00  0.00000000E+00       0.01563
     2)     2.50000000E-01  0.00000000E+00  0.00000000E+00       0.12500
     3)     5.00000000E-01  0.00000000E+00  0.00000000E+00       0.06250
     4)     2.50000000E-01  2.50000000E-01  0.00000000E+00       0.09375
     5)     5.00000000E-01  2.50000000E-01  0.00000000E+00       0.37500
     6)    -2.50000000E-01  2.50000000E-01  0.00000000E+00       0.18750
     7)     5.00000000E-01  5.00000000E-01  0.00000000E+00       0.04688
     8)    -2.50000000E-01  5.00000000E-01  2.50000000E-01       0.09375

 Together with 48 symmetry operations and time-reversal symmetry 
 yields    64 points in the full Brillouin Zone.


 ==== Q-mesh for screening function ====
 Number of points in the irreducible wedge :     8
 Reduced coordinates and weights :

     1)     0.00000000E+00  0.00000000E+00  0.00000000E+00       0.01563
     2)     2.50000000E-01  0.00000000E+00  0.00000000E+00       0.12500
     3)     5.00000000E-01  0.00000000E+00  0.00000000E+00       0.06250
     4)     2.50000000E-01  2.50000000E-01  0.00000000E+00       0.09375
     5)     5.00000000E-01  2.50000000E-01  0.00000000E+00       0.37500
     6)    -2.50000000E-01  2.50000000E-01  0.00000000E+00       0.18750
     7)     5.00000000E-01  5.00000000E-01  0.00000000E+00       0.04688
     8)    -2.50000000E-01  5.00000000E-01  2.50000000E-01       0.09375

 Together with 48 symmetry operations and time-reversal symmetry 
 yields    64 points in the full Brillouin Zone.


 setmesh: FFT mesh size selected  =  20x 20x 20
          total number of points  =     8000


 k       eigenvalues [eV]
  1         -6.16   5.85   5.85   5.85   8.37
  2         -5.35   1.88   5.07   5.07   7.73
  3         -3.79  -1.20   4.62   4.62   7.26
  4         -5.07   2.33   3.91   3.91   6.90
  5         -3.42  -0.57   2.24   3.60   7.28
  6         -4.10   0.33   2.02   4.49   8.21
  7         -2.00  -2.00   2.94   2.94   6.46
  8         -1.84  -1.84   1.91   1.91  10.09
 Number of electrons calculated from density =    8.0000; Expected =    8.0000
 average of density, n =  0.029602
 r_s =    2.0054
 omega_plasma =   16.5966 [eV]


 === KS Band Gaps ===
  >>>> For spin  1
   Minimum optical gap =   2.5213 [eV], located at k-point      :   0.0000  0.0000  0.0000
   Fundamental gap     =   0.6087 [eV], Top of valence bands at :   0.0000  0.0000  0.0000
                                        Bottom of conduction at :   0.5000  0.5000  0.0000
 SIGMA fundamental parameters:
 Screened Exchange
 number of plane-waves for SigmaX                   89
 number of plane-waves for SigmaC and W             51
 number of plane-waves for wavefunctions           181
 number of bands                                     5
 number of independent spin polarizations            1
 number of spinorial components                      1
 number of k-points in IBZ                           8
 number of q-points in IBZ                           8
 number of symmetry operations                      48
 number of k-points in BZ                           64
 number of q-points in BZ                           64
 number of frequencies for dSigma/dE                 1
 frequency step for dSigma/dE [eV]                0.00
 number of omega for Sigma on real axis              0
 max omega for Sigma on real axis  [eV]           0.00
 zcut for avoiding poles [eV]                     0.10

 EPSILON^-1 parameters (SCR file):
 dimension of the eps^-1 matrix on file             51
 dimension of the eps^-1 matrix used                51
 number of plane-waves for wavefunctions           181
 number of bands                                    16
 number of q-points in IBZ                           8
 number of frequencies                               1
 number of real frequencies                          1
 number of imag frequencies                          0

 matrix elements of self-energy operator (all in [eV])

 Perturbative Calculation

 k =    0.000   0.000   0.000
 Band     E0 <VxcLDA>   SigX SigC(E0)      Z dSigC/dE  Sig(E)    E-E0       E
    4   5.850 -11.213 -12.500   8.436   1.000   0.000  -4.064   7.149  12.998
    5   8.371 -10.021  -5.651   3.184   1.000   0.000  -2.468   7.554  15.925

 E^0_gap          2.521
 E^GW_gap         2.926
 DeltaE^GW_gap    0.405


 k =    0.500   0.500   0.000
 Band     E0 <VxcLDA>   SigX SigC(E0)      Z dSigC/dE  Sig(E)    E-E0       E
    4   2.939 -10.534 -12.918   9.028   1.000   0.000  -3.890   6.645   9.583
    5   6.458  -9.062  -5.077   2.866   1.000   0.000  -2.210   6.851  13.309

 E^0_gap          3.519
 E^GW_gap         3.726
 DeltaE^GW_gap    0.207


================================================================================
== DATASET  5 ==================================================================
-   nproc =    1

 mkfilename : getscr/=0, take file _SCR from output of DATASET   2.

 mkfilename : getkss/=0, take file _KSS from output of DATASET   1.

 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)

 SIGMA: Calculation of the GW corrections

 Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
 Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc =  8

 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
 R(1)=  0.0000000  5.1315000  5.1315000  G(1)= -0.0974374  0.0974374  0.0974374
 R(2)=  5.1315000  0.0000000  5.1315000  G(2)=  0.0974374 -0.0974374  0.0974374
 R(3)=  5.1315000  5.1315000  0.0000000  G(3)=  0.0974374  0.0974374 -0.0974374
 Unit cell volume ucvol=  2.7024832E+02 bohr^3
 Angles (23,13,12)=  6.00000000E+01  6.00000000E+01  6.00000000E+01 degrees
--------------------------------------------------------------------------------

 ==== K-mesh for the wavefunctions ====
 Number of points in the irreducible wedge :     8
 Reduced coordinates and weights :

     1)     0.00000000E+00  0.00000000E+00  0.00000000E+00       0.01563
     2)     2.50000000E-01  0.00000000E+00  0.00000000E+00       0.12500
     3)     5.00000000E-01  0.00000000E+00  0.00000000E+00       0.06250
     4)     2.50000000E-01  2.50000000E-01  0.00000000E+00       0.09375
     5)     5.00000000E-01  2.50000000E-01  0.00000000E+00       0.37500
     6)    -2.50000000E-01  2.50000000E-01  0.00000000E+00       0.18750
     7)     5.00000000E-01  5.00000000E-01  0.00000000E+00       0.04688
     8)    -2.50000000E-01  5.00000000E-01  2.50000000E-01       0.09375

 Together with 48 symmetry operations and time-reversal symmetry 
 yields    64 points in the full Brillouin Zone.


 ==== Q-mesh for screening function ====
 Number of points in the irreducible wedge :     8
 Reduced coordinates and weights :

     1)     0.00000000E+00  0.00000000E+00  0.00000000E+00       0.01563
     2)     2.50000000E-01  0.00000000E+00  0.00000000E+00       0.12500
     3)     5.00000000E-01  0.00000000E+00  0.00000000E+00       0.06250
     4)     2.50000000E-01  2.50000000E-01  0.00000000E+00       0.09375
     5)     5.00000000E-01  2.50000000E-01  0.00000000E+00       0.37500
     6)    -2.50000000E-01  2.50000000E-01  0.00000000E+00       0.18750
     7)     5.00000000E-01  5.00000000E-01  0.00000000E+00       0.04688
     8)    -2.50000000E-01  5.00000000E-01  2.50000000E-01       0.09375

 Together with 48 symmetry operations and time-reversal symmetry 
 yields    64 points in the full Brillouin Zone.


 setmesh: FFT mesh size selected  =  20x 20x 20
          total number of points  =     8000


 k       eigenvalues [eV]
  1         -6.16   5.85   5.85   5.85   8.37
  2         -5.35   1.88   5.07   5.07   7.73
  3         -3.79  -1.20   4.62   4.62   7.26
  4         -5.07   2.33   3.91   3.91   6.90
  5         -3.42  -0.57   2.24   3.60   7.28
  6         -4.10   0.33   2.02   4.49   8.21
  7         -2.00  -2.00   2.94   2.94   6.46
  8         -1.84  -1.84   1.91   1.91  10.09
 Number of electrons calculated from density =    8.0000; Expected =    8.0000
 average of density, n =  0.029602
 r_s =    2.0054
 omega_plasma =   16.5966 [eV]


 === KS Band Gaps ===
  >>>> For spin  1
   Minimum optical gap =   2.5213 [eV], located at k-point      :   0.0000  0.0000  0.0000
   Fundamental gap     =   0.6087 [eV], Top of valence bands at :   0.0000  0.0000  0.0000
                                        Bottom of conduction at :   0.5000  0.5000  0.0000
 SIGMA fundamental parameters:
 COHSEX
 number of plane-waves for SigmaX                   89
 number of plane-waves for SigmaC and W             51
 number of plane-waves for wavefunctions           181
 number of bands                                     5
 number of independent spin polarizations            1
 number of spinorial components                      1
 number of k-points in IBZ                           8
 number of q-points in IBZ                           8
 number of symmetry operations                      48
 number of k-points in BZ                           64
 number of q-points in BZ                           64
 number of frequencies for dSigma/dE                 1
 frequency step for dSigma/dE [eV]                0.00
 number of omega for Sigma on real axis              0
 max omega for Sigma on real axis  [eV]           0.00
 zcut for avoiding poles [eV]                     0.10

 EPSILON^-1 parameters (SCR file):
 dimension of the eps^-1 matrix on file             51
 dimension of the eps^-1 matrix used                51
 number of plane-waves for wavefunctions           181
 number of bands                                    16
 number of q-points in IBZ                           8
 number of frequencies                               1
 number of real frequencies                          1
 number of imag frequencies                          0

 matrix elements of self-energy operator (all in [eV])

 Perturbative Calculation

 k =    0.000   0.000   0.000
 Band     E0 <VxcLDA>   SigX SigC(E0)      Z dSigC/dE  Sig(E)    E-E0       E
    4   5.850 -11.213 -12.500  -0.227   1.000   0.000 -12.728  -1.515   4.335
    5   8.371 -10.021  -5.651  -4.998   1.000   0.000 -10.649  -0.628   7.743

 E^0_gap          2.521
 E^GW_gap         3.409
 DeltaE^GW_gap    0.887


 k =    0.500   0.500   0.000
 Band     E0 <VxcLDA>   SigX SigC(E0)      Z dSigC/dE  Sig(E)    E-E0       E
    4   2.939 -10.534 -12.918   0.680   1.000   0.000 -12.238  -1.704   1.235
    5   6.458  -9.062  -5.077  -4.717   1.000   0.000  -9.793  -0.732   5.727

 E^0_gap          3.519
 E^GW_gap         4.492
 DeltaE^GW_gap    0.972


== END DATASET(S) ==============================================================
================================================================================
  
 -outvars: echo values of variables after computation  --------
            acell      1.0263000000E+01  1.0263000000E+01  1.0263000000E+01 Bohr
              amu      2.80855000E+01
             awtr1          1
             awtr2          0
             awtr3          1
             awtr4          1
             awtr5          1
             bdgw3          4       5       4       5
             bdgw4          4       5       4       5
             bdgw5          4       5       4       5
             ecut1     6.00000000E+00 Hartree
             ecut2     5.99695875E+00 Hartree
             ecut3     5.99695875E+00 Hartree
             ecut4     5.99695875E+00 Hartree
             ecut5     5.99695875E+00 Hartree
          ecuteps1     0.00000000E+00 Hartree
          ecuteps2     2.06145457E+00 Hartree
          ecuteps3     0.00000000E+00 Hartree
          ecuteps4     0.00000000E+00 Hartree
          ecuteps5     0.00000000E+00 Hartree
         ecutsigx1     0.00000000E+00 Hartree
         ecutsigx2     0.00000000E+00 Hartree
         ecutsigx3     3.56069426E+00 Hartree
         ecutsigx4     3.56069426E+00 Hartree
         ecutsigx5     3.56069426E+00 Hartree
          ecutwfn1     6.00000000E+00 Hartree
          ecutwfn2     5.99695875E+00 Hartree
          ecutwfn3     5.99695875E+00 Hartree
          ecutwfn4     5.99695875E+00 Hartree
          ecutwfn5     5.99695875E+00 Hartree
           enunit           2
           etotal1    -8.8581701421E+00
           etotal2     0.0000000000E+00
           etotal3     0.0000000000E+00
           etotal4     0.0000000000E+00
           etotal5     0.0000000000E+00
            fcart1     4.8680883430E-31 -1.2810758797E-31 -1.2810758797E-31
                      -4.8680883430E-31  1.2810758797E-31  1.2810758797E-31
            fcart2     0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
            fcart3     0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
            fcart4     0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
            fcart5     0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
           getkss1          0
           getkss2          1
           getkss3          1
           getkss4          1
           getkss5          1
           getscr1          0
           getscr2          0
           getscr3          2
           getscr4          2
           getscr5          2
        gwcalctyp1          0
        gwcalctyp2          7
        gwcalctyp3          5
        gwcalctyp4          6
        gwcalctyp5          7
         icutcoul1          6
         icutcoul2          6
         icutcoul3          3
         icutcoul4          3
         icutcoul5          3
             iscf1          5
             iscf2          7
             iscf3          7
             iscf4          7
             iscf5          7
           istwfk        1    0    1    0    0    0    1    0
           jdtset        1    2    3    4    5
              kpt      0.00000000E+00  0.00000000E+00  0.00000000E+00
                       2.50000000E-01  0.00000000E+00  0.00000000E+00
                       5.00000000E-01  0.00000000E+00  0.00000000E+00
                       2.50000000E-01  2.50000000E-01  0.00000000E+00
                       5.00000000E-01  2.50000000E-01  0.00000000E+00
                      -2.50000000E-01  2.50000000E-01  0.00000000E+00
                       5.00000000E-01  5.00000000E-01  0.00000000E+00
                      -2.50000000E-01  5.00000000E-01  2.50000000E-01
            kptgw3     0.00000000E+00  0.00000000E+00  0.00000000E+00
                       5.00000000E-01  5.00000000E-01  0.00000000E+00
            kptgw4     0.00000000E+00  0.00000000E+00  0.00000000E+00
                       5.00000000E-01  5.00000000E-01  0.00000000E+00
            kptgw5     0.00000000E+00  0.00000000E+00  0.00000000E+00
                       5.00000000E-01  5.00000000E-01  0.00000000E+00
         kptrlatt        4    0    0      0    4    0      0    0    4
          kptrlen      2.90281476E+01
          kssform1          3
          kssform2          1
          kssform3          1
          kssform4          1
          kssform5          1
P           mkmem           8
            natom           2
            nband1         35
            nband2         16
            nband3          5
            nband4          5
            nband5          5
         nbandkss1         30
         nbandkss2          0
         nbandkss3          0
         nbandkss4          0
         nbandkss5          0
           nbdbuf1          5
           nbdbuf2          0
           nbdbuf3          0
           nbdbuf4          0
           nbdbuf5          0
           ndtset           5
            ngfft1         18      18      18
            ngfft2         16      16      16
            ngfft3         16      16      16
            ngfft4         16      16      16
            ngfft5         16      16      16
             nkpt           8
           nkptgw1          0
           nkptgw2          0
           nkptgw3          2
           nkptgw4          2
           nkptgw5          2
           npweps1          0
           npweps2         51
           npweps3          0
           npweps4          0
           npweps5          0
          npwsigx1          0
          npwsigx2          0
          npwsigx3         89
          npwsigx4         89
          npwsigx5         89
           npwwfn1          0
           npwwfn2        181
           npwwfn3        181
           npwwfn4        181
           npwwfn5        181
           nsheps1          0
           nsheps2          5
           nsheps3          0
           nsheps4          0
           nsheps5          0
          nshsigx1          0
          nshsigx2          0
          nshsigx3          8
          nshsigx4          8
          nshsigx5          8
            nstep         100
             nsym          48
           ntypat           1
              occ1     2.000000  2.000000  2.000000  2.000000  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  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     2.000000  2.000000  2.000000  2.000000  0.000000  0.000000
                       0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
                       0.000000  0.000000  0.000000  0.000000
              occ3     2.000000  2.000000  2.000000  2.000000  0.000000
              occ4     2.000000  2.000000  2.000000  2.000000  0.000000
              occ5     2.000000  2.000000  2.000000  2.000000  0.000000
        optdriver1          0
        optdriver2          3
        optdriver3          4
        optdriver4          4
        optdriver5          4
            rprim      0.0000000000E+00  5.0000000000E-01  5.0000000000E-01
                       5.0000000000E-01  0.0000000000E+00  5.0000000000E-01
                       5.0000000000E-01  5.0000000000E-01  0.0000000000E+00
          spgroup         227
           strten1     9.9173691899E-05  9.9173691899E-05  9.9173691899E-05
                       0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
           strten2     0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
           strten3     0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
           strten4     0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
           strten5     0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
           symrel      1  0  0   0  1  0   0  0  1      -1  0  0   0 -1  0   0  0 -1
                       0 -1  1   0 -1  0   1 -1  0       0  1 -1   0  1  0  -1  1  0
                      -1  0  0  -1  0  1  -1  1  0       1  0  0   1  0 -1   1 -1  0
                       0  1 -1   1  0 -1   0  0 -1       0 -1  1  -1  0  1   0  0  1
                      -1  0  0  -1  1  0  -1  0  1       1  0  0   1 -1  0   1  0 -1
                       0 -1  1   1 -1  0   0 -1  0       0  1 -1  -1  1  0   0  1  0
                       1  0  0   0  0  1   0  1  0      -1  0  0   0  0 -1   0 -1  0
                       0  1 -1   0  0 -1   1  0 -1       0 -1  1   0  0  1  -1  0  1
                      -1  0  1  -1  1  0  -1  0  0       1  0 -1   1 -1  0   1  0  0
                       0 -1  0   1 -1  0   0 -1  1       0  1  0  -1  1  0   0  1 -1
                       1  0 -1   0  0 -1   0  1 -1      -1  0  1   0  0  1   0 -1  1
                       0  1  0   0  0  1   1  0  0       0 -1  0   0  0 -1  -1  0  0
                       1  0 -1   0  1 -1   0  0 -1      -1  0  1   0 -1  1   0  0  1
                       0 -1  0   0 -1  1   1 -1  0       0  1  0   0  1 -1  -1  1  0
                      -1  0  1  -1  0  0  -1  1  0       1  0 -1   1  0  0   1 -1  0
                       0  1  0   1  0  0   0  0  1       0 -1  0  -1  0  0   0  0 -1
                       0  0 -1   0  1 -1   1  0 -1       0  0  1   0 -1  1  -1  0  1
                       1 -1  0   0 -1  1   0 -1  0      -1  1  0   0  1 -1   0  1  0
                       0  0  1   1  0  0   0  1  0       0  0 -1  -1  0  0   0 -1  0
                      -1  1  0  -1  0  0  -1  0  1       1 -1  0   1  0  0   1  0 -1
                       0  0  1   0  1  0   1  0  0       0  0 -1   0 -1  0  -1  0  0
                       1 -1  0   0 -1  0   0 -1  1      -1  1  0   0  1  0   0  1 -1
                       0  0 -1   1  0 -1   0  1 -1       0  0  1  -1  0  1   0 -1  1
                      -1  1  0  -1  0  1  -1  0  0       1 -1  0   1  0 -1   1  0  0
            tnons      0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
                       0.0000000  0.0000000  0.0000000     0.2500000  0.2500000  0.2500000
           tolwfr1     1.00000000E-10
           tolwfr2     0.00000000E+00
           tolwfr3     0.00000000E+00
           tolwfr4     0.00000000E+00
           tolwfr5     0.00000000E+00
            typat      1  1
              wtk        0.01563    0.12500    0.06250    0.09375    0.37500    0.18750
                         0.04688    0.09375
           xangst      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       1.3577364229E+00  1.3577364229E+00  1.3577364229E+00
            xcart      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       2.5657500000E+00  2.5657500000E+00  2.5657500000E+00
             xred      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       2.5000000000E-01  2.5000000000E-01  2.5000000000E-01
            znucl       14.00000

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


- Timing analysis has been suppressed with timopt=0



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

 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.
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- Proc.   0 individual time (sec): cpu=         17.4  wall=         17.4

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 Calculation completed.
.Delivered   18 WARNINGs and  25 COMMENTs to log file.
+Overall time at end (sec) : cpu=         17.4  wall=         17.4