
.Version 7.11.6 of ABINIT 
.(MPI version, prepared for a x86_64_linux_intel14.0 computer) 

.Copyright (C) 1998-2015 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 : Thu 28 Apr 2016.
- ( at 16h38 )
  
- input  file    -> in
- output file    -> outA
- root for input  files -> i
- root for output files -> o
 
 
 Symmetries : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
 Values of the parameters that define the memory need of the present run
   intxc =         0  ionmov =         0    iscf =        17 xclevel =         1
  lmnmax =         4   lnmax =         4   mband =         5  mffmem =         1
P  mgfft =        30   mkmem =        19 mpssoang=         4     mpw =      1179
  mqgrid =      3001   natom =         2    nfft =     27000    nkpt =        19
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =         1
    nsym =        48  n1xccc =         0  ntypat =         1  occopt =         1
================================================================================
P This job should need less than                      10.784 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
_ WF disk file :      1.711 Mbytes ; DEN or POT disk file :      0.208 Mbytes.
================================================================================
 
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values                                      
-   accesswff0 =  0 , fftalg0 =312 , wfoptalg0 =  0
-
- outvars: echo of global parameters not present in the input file              
-  max_nthreads =    0
-
 -outvars: echo values of preprocessed input variables --------
            acell      1.0261200000E+01  1.0261200000E+01  1.0261200000E+01 Bohr
              amu      2.80855000E+01
      chksymbreak           0
           diemac      1.00000000E+01
             ecut      2.00000000E+01 Hartree
-          fftalg         312
             iscf          17
           istwfk        0    0    0    0    0    0    0    0    0    0
                         0    0    0    0    0    0    0    0    1
              ixc           7
              kpt      1.00000000E-01  1.00000000E-01  1.00000000E-01
                       3.00000000E-01  1.00000000E-01  1.00000000E-01
                       5.00000000E-01  1.00000000E-01  1.00000000E-01
                      -3.00000000E-01  1.00000000E-01  1.00000000E-01
                      -1.00000000E-01  1.00000000E-01  1.00000000E-01
                       3.00000000E-01  3.00000000E-01  1.00000000E-01
                       5.00000000E-01  3.00000000E-01  1.00000000E-01
                      -3.00000000E-01  3.00000000E-01  1.00000000E-01
                      -1.00000000E-01  3.00000000E-01  1.00000000E-01
                       5.00000000E-01  5.00000000E-01  1.00000000E-01
                      -3.00000000E-01  5.00000000E-01  1.00000000E-01
                      -1.00000000E-01  5.00000000E-01  1.00000000E-01
                      -3.00000000E-01 -3.00000000E-01  1.00000000E-01
                       3.00000000E-01  3.00000000E-01  3.00000000E-01
                       5.00000000E-01  3.00000000E-01  3.00000000E-01
                      -3.00000000E-01  3.00000000E-01  3.00000000E-01
                       5.00000000E-01  5.00000000E-01  3.00000000E-01
                      -3.00000000E-01  5.00000000E-01  3.00000000E-01
                       5.00000000E-01  5.00000000E-01  5.00000000E-01
         kptrlatt        5    0    0      0    5    0      0    0    5
          kptrlen      3.62788205E+01
P           mkmem          19
            natom           2
            nband           5
            ngfft          30      30      30
             nkpt          19
            nstep         200
             nsym          48
           ntypat           1
              occ      2.000000  2.000000  2.000000  2.000000  0.000000
           prtvxc           1
            prtwf           0
            rprim      0.0000000000E+00  5.0000000000E-01  5.0000000000E-01
                       5.0000000000E-01  0.0000000000E+00  5.0000000000E-01
                       5.0000000000E-01  5.0000000000E-01  0.0000000000E+00
           shiftk      5.00000000E-01  5.00000000E-01  5.00000000E-01
          spgroup         227
           symrel      1  0  0   0  1  0   0  0  1      -1  0  0   0 -1  0   0  0 -1
                       0 -1  1   0 -1  0   1 -1  0       0  1 -1   0  1  0  -1  1  0
                      -1  0  0  -1  0  1  -1  1  0       1  0  0   1  0 -1   1 -1  0
                       0  1 -1   1  0 -1   0  0 -1       0 -1  1  -1  0  1   0  0  1
                      -1  0  0  -1  1  0  -1  0  1       1  0  0   1 -1  0   1  0 -1
                       0 -1  1   1 -1  0   0 -1  0       0  1 -1  -1  1  0   0  1  0
                       1  0  0   0  0  1   0  1  0      -1  0  0   0  0 -1   0 -1  0
                       0  1 -1   0  0 -1   1  0 -1       0 -1  1   0  0  1  -1  0  1
                      -1  0  1  -1  1  0  -1  0  0       1  0 -1   1 -1  0   1  0  0
                       0 -1  0   1 -1  0   0 -1  1       0  1  0  -1  1  0   0  1 -1
                       1  0 -1   0  0 -1   0  1 -1      -1  0  1   0  0  1   0 -1  1
                       0  1  0   0  0  1   1  0  0       0 -1  0   0  0 -1  -1  0  0
                       1  0 -1   0  1 -1   0  0 -1      -1  0  1   0 -1  1   0  0  1
                       0 -1  0   0 -1  1   1 -1  0       0  1  0   0  1 -1  -1  1  0
                      -1  0  1  -1  0  0  -1  1  0       1  0 -1   1  0  0   1 -1  0
                       0  1  0   1  0  0   0  0  1       0 -1  0  -1  0  0   0  0 -1
                       0  0 -1   0  1 -1   1  0 -1       0  0  1   0 -1  1  -1  0  1
                       1 -1  0   0 -1  1   0 -1  0      -1  1  0   0  1 -1   0  1  0
                       0  0  1   1  0  0   0  1  0       0  0 -1  -1  0  0   0 -1  0
                      -1  1  0  -1  0  0  -1  0  1       1 -1  0   1  0  0   1  0 -1
                       0  0  1   0  1  0   1  0  0       0  0 -1   0 -1  0  -1  0  0
                       1 -1  0   0 -1  0   0 -1  1      -1  1  0   0  1  0   0  1 -1
                       0  0 -1   1  0 -1   0  1 -1       0  0  1  -1  0  1   0 -1  1
                      -1  1  0  -1  0  1  -1  0  0       1 -1  0   1  0 -1   1  0  0
            tnons      0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.5000000  0.0000000     0.0000000  0.5000000  0.0000000
                       0.5000000  0.0000000  0.0000000     0.5000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.5000000     0.0000000  0.0000000  0.5000000
                       0.5000000  0.0000000  0.0000000     0.5000000  0.0000000  0.0000000
                       0.0000000  0.5000000  0.0000000     0.0000000  0.5000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.5000000     0.0000000  0.0000000  0.5000000
                       0.5000000  0.0000000  0.0000000     0.5000000  0.0000000  0.0000000
                       0.0000000  0.5000000  0.0000000     0.0000000  0.5000000  0.0000000
                       0.0000000  0.0000000  0.5000000     0.0000000  0.0000000  0.5000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.5000000     0.0000000  0.0000000  0.5000000
                       0.0000000  0.5000000  0.0000000     0.0000000  0.5000000  0.0000000
                       0.5000000  0.0000000  0.0000000     0.5000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.5000000     0.0000000  0.0000000  0.5000000
                       0.0000000  0.5000000  0.0000000     0.0000000  0.5000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.5000000  0.0000000  0.0000000     0.5000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.5000000  0.0000000     0.0000000  0.5000000  0.0000000
                       0.0000000  0.0000000  0.5000000     0.0000000  0.0000000  0.5000000
                       0.5000000  0.0000000  0.0000000     0.5000000  0.0000000  0.0000000
           tolvrs      1.00000000E-10
            typat      1  1
              wtk        0.01600    0.04800    0.04800    0.04800    0.04800    0.04800
                         0.09600    0.09600    0.09600    0.04800    0.09600    0.04800
                         0.04800    0.01600    0.04800    0.04800    0.04800    0.04800
                         0.00800
           xangst     -6.7874914660E-01 -6.7874914660E-01 -6.7874914660E-01
                       6.7874914660E-01  6.7874914660E-01  6.7874914660E-01
            xcart     -1.2826500000E+00 -1.2826500000E+00 -1.2826500000E+00
                       1.2826500000E+00  1.2826500000E+00  1.2826500000E+00
             xred     -1.2500000000E-01 -1.2500000000E-01 -1.2500000000E-01
                       1.2500000000E-01  1.2500000000E-01  1.2500000000E-01
            znucl       14.00000
 
================================================================================
 
 chkinp: Checking input parameters for consistency.
 
================================================================================
== DATASET  1 ==================================================================
-   nproc =    1
 
 Exchange-correlation functional for the present dataset will be:
  LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
 Citation for XC functional:
  J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
 
 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
 R(1)=  0.0000000  5.1306000  5.1306000  G(1)= -0.0974545  0.0974545  0.0974545
 R(2)=  5.1306000  0.0000000  5.1306000  G(2)=  0.0974545 -0.0974545  0.0974545
 R(3)=  5.1306000  5.1306000  0.0000000  G(3)=  0.0974545  0.0974545 -0.0974545
 Unit cell volume ucvol=  2.7010615E+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=  30  30  30
         ecut(hartree)=     20.000   => boxcut(ratio)=   2.05608
 
--- Pseudopotential description ------------------------------------------------
- pspini: atom type   1  psp file is 14-Si.LDA.fhi
- pspatm: opening atomic psp file    14-Si.LDA.fhi
- silicon, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local
- 14.00000   4.00000     21003                znucl, zion, pspdat
    6    7    3    2       495   0.00000      pspcod,pspxc,lmax,lloc,mmax,r2well
    0.00000000000000    0.00000000000000    0.00000000000000   rchrg,fchrg,qchrg
  1.024700          amesh (Hamman grid)
 pspatm: epsatm=   -1.09879859
         --- l  ekb(1:nproj) -->
             0    3.561079
             1    1.887246
             3   -1.290084
 pspatm: atomic psp has been read  and splines computed
 
  -1.75807775E+01                                ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
 
P newkpt: treating      5 bands with npw=    1179 for ikpt=   1 by node    0
P newkpt: treating      5 bands with npw=    1156 for ikpt=   2 by node    0
P newkpt: treating      5 bands with npw=    1157 for ikpt=   3 by node    0
P newkpt: treating      5 bands with npw=    1150 for ikpt=   4 by node    0
P newkpt: treating      5 bands with npw=    1164 for ikpt=   5 by node    0
P newkpt: treating      5 bands with npw=    1154 for ikpt=   6 by node    0
P newkpt: treating      5 bands with npw=    1158 for ikpt=   7 by node    0
P newkpt: treating      5 bands with npw=    1152 for ikpt=   8 by node    0
P newkpt: treating      5 bands with npw=    1150 for ikpt=   9 by node    0
P newkpt: treating      5 bands with npw=    1148 for ikpt=  10 by node    0
P newkpt: treating      5 bands with npw=    1153 for ikpt=  11 by node    0
P newkpt: treating      5 bands with npw=    1156 for ikpt=  12 by node    0
P newkpt: treating      5 bands with npw=    1149 for ikpt=  13 by node    0
P newkpt: treating      5 bands with npw=    1161 for ikpt=  14 by node    0
P newkpt: treating      5 bands with npw=    1150 for ikpt=  15 by node    0
P newkpt: treating      5 bands with npw=    1150 for ikpt=  16 by node    0
P newkpt: treating      5 bands with npw=    1158 for ikpt=  17 by node    0
P newkpt: treating      5 bands with npw=    1162 for ikpt=  18 by node    0
P newkpt: treating      5 bands with npw=    1158 for ikpt=  19 by node    0
 
_setup2: Arith. and geom. avg. npw (full set) are    1154.544    1154.532
 
================================================================================
 
     iter   Etot(hartree)      deltaE(h)  residm     nres2
 ETOT  1  -7.9538997592967    -7.954E+00 3.683E-02 3.709E+00
 ETOT  2  -7.9404810194363     1.342E-02 2.425E-04 5.890E-02
 ETOT  3  -7.9403652879665     1.157E-04 2.436E-04 1.576E-03
 ETOT  4  -7.9403820952841    -1.681E-05 1.386E-05 5.172E-06
 ETOT  5  -7.9403821473877    -5.210E-08 1.767E-05 1.644E-07
 ETOT  6  -7.9403821501323    -2.745E-09 9.103E-07 2.069E-10
 ETOT  7  -7.9403821501371    -4.796E-12 1.172E-06 4.312E-13
 
 At SCF step    7       nres2   =  4.31E-13 < tolvrs=  1.00E-10 =>converged.
 
 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  9.13646404E-05  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  9.13646404E-05  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  9.13646404E-05  sigma(2 1)=  0.00000000E+00
 
================================================================================
 
 ----iterations are completed or convergence reached----
 
 Mean square residual over all n,k,spin=   1.6047E-08; max=  1.1717E-06
   0.1000  0.1000  0.1000    1  2.71660E-07 kpt; spin; max resid(k); each band:
  9.90E-16 1.35E-15 5.33E-16 5.38E-16 2.72E-07
   0.3000  0.1000  0.1000    1  1.07626E-09 kpt; spin; max resid(k); each band:
  2.07E-15 2.97E-15 1.05E-15 1.13E-16 1.08E-09
   0.5000  0.1000  0.1000    1  1.49667E-12 kpt; spin; max resid(k); each band:
  7.03E-16 5.20E-15 1.29E-15 8.91E-17 1.50E-12
  -0.3000  0.1000  0.1000    1  4.00014E-12 kpt; spin; max resid(k); each band:
  2.62E-15 3.96E-15 1.58E-15 1.68E-16 4.00E-12
  -0.1000  0.1000  0.1000    1  2.84444E-12 kpt; spin; max resid(k); each band:
  2.12E-15 7.93E-16 2.04E-16 1.26E-15 2.84E-12
   0.3000  0.3000  0.1000    1  1.29363E-14 kpt; spin; max resid(k); each band:
  3.06E-15 6.05E-16 1.23E-15 1.24E-16 1.29E-14
   0.5000  0.3000  0.1000    1  7.49840E-14 kpt; spin; max resid(k); each band:
  2.74E-15 1.08E-15 1.41E-15 9.60E-16 7.50E-14
  -0.3000  0.3000  0.1000    1  6.33438E-13 kpt; spin; max resid(k); each band:
  1.06E-15 3.28E-15 1.17E-15 1.81E-15 6.33E-13
  -0.1000  0.3000  0.1000    1  3.21538E-12 kpt; spin; max resid(k); each band:
  2.61E-15 1.39E-15 1.75E-15 6.03E-16 3.22E-12
   0.5000  0.5000  0.1000    1  8.55859E-13 kpt; spin; max resid(k); each band:
  2.31E-15 9.87E-16 4.45E-16 5.43E-17 8.56E-13
  -0.3000  0.5000  0.1000    1  6.20426E-14 kpt; spin; max resid(k); each band:
  1.81E-15 1.34E-15 4.04E-16 1.37E-15 6.20E-14
  -0.1000  0.5000  0.1000    1  7.99754E-08 kpt; spin; max resid(k); each band:
  2.03E-16 5.18E-15 1.80E-15 4.37E-16 8.00E-08
  -0.3000 -0.3000  0.1000    1  8.95998E-14 kpt; spin; max resid(k); each band:
  3.15E-15 3.17E-16 7.63E-16 1.01E-16 8.96E-14
   0.3000  0.3000  0.3000    1  2.65333E-14 kpt; spin; max resid(k); each band:
  2.24E-15 3.99E-15 1.76E-16 1.76E-16 2.65E-14
   0.5000  0.3000  0.3000    1  3.40158E-14 kpt; spin; max resid(k); each band:
  1.47E-15 3.78E-15 1.49E-15 1.13E-16 3.40E-14
  -0.3000  0.3000  0.3000    1  5.22882E-15 kpt; spin; max resid(k); each band:
  4.05E-16 3.34E-15 6.75E-16 1.33E-16 5.23E-15
   0.5000  0.5000  0.3000    1  1.00162E-14 kpt; spin; max resid(k); each band:
  1.83E-15 3.27E-15 1.72E-15 1.47E-16 1.00E-14
  -0.3000  0.5000  0.3000    1  1.17170E-06 kpt; spin; max resid(k); each band:
  5.34E-16 3.72E-16 4.40E-16 4.97E-15 1.17E-06
   0.5000  0.5000  0.5000    1  1.46912E-14 kpt; spin; max resid(k); each band:
  1.51E-16 6.35E-15 2.97E-17 2.97E-17 1.47E-14
 reduced coordinates (array xred) for    2 atoms
      -0.125000000000     -0.125000000000     -0.125000000000
       0.125000000000      0.125000000000      0.125000000000
 rms dE/dt=  0.0000E+00; max dE/dt=  0.0000E+00; 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     -0.67874914659796    -0.67874914659796    -0.67874914659796
    2      0.67874914659796     0.67874914659796     0.67874914659796
 
 cartesian forces (hartree/bohr) at end:
    1      0.00000000000000     0.00000000000000     0.00000000000000
    2      0.00000000000000     0.00000000000000     0.00000000000000
 frms,max,avg= 0.0000000E+00 0.0000000E+00   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= 0.0000000E+00 0.0000000E+00   0.000E+00  0.000E+00  0.000E+00 e/A
 length scales= 10.261200000000 10.261200000000 10.261200000000 bohr
              =  5.429993172784  5.429993172784  5.429993172784 angstroms
 prteigrs : about to open file o_EIG
 Fermi (or HOMO) energy (hartree) =   0.22185   Average Vxc (hartree)=  -0.33594
 Eigenvalues (hartree) for nkpt=  19  k points:
 kpt#   1, nband=  5, wtk=  0.01600, kpt=  0.1000  0.1000  0.1000 (reduced coord)
  -0.20577   0.18657   0.22185   0.22185   0.32120
 kpt#   2, nband=  5, wtk=  0.04800, kpt=  0.3000  0.1000  0.1000 (reduced coord)
  -0.18063   0.09479   0.16392   0.21072   0.32593
 kpt#   3, nband=  5, wtk=  0.04800, kpt=  0.5000  0.1000  0.1000 (reduced coord)
  -0.12884  -0.01300   0.15154   0.18358   0.30673
 kpt#   4, nband=  5, wtk=  0.04800, kpt= -0.3000  0.1000  0.1000 (reduced coord)
  -0.14632   0.01604   0.16689   0.17502   0.30796
 kpt#   5, nband=  5, wtk=  0.04800, kpt= -0.1000  0.1000  0.1000 (reduced coord)
  -0.19301   0.13847   0.19208   0.19805   0.31007
 kpt#   6, nband=  5, wtk=  0.04800, kpt=  0.3000  0.3000  0.1000 (reduced coord)
  -0.16785   0.08639   0.15568   0.16185   0.28441
 kpt#   7, nband=  5, wtk=  0.09600, kpt=  0.5000  0.3000  0.1000 (reduced coord)
  -0.12154   0.01302   0.10284   0.14043   0.30626
 kpt#   8, nband=  5, wtk=  0.09600, kpt= -0.3000  0.3000  0.1000 (reduced coord)
  -0.10499  -0.00917   0.08215   0.14721   0.32549
 kpt#   9, nband=  5, wtk=  0.09600, kpt= -0.1000  0.3000  0.1000 (reduced coord)
  -0.15638   0.05295   0.13073   0.17972   0.32625
 kpt#  10, nband=  5, wtk=  0.04800, kpt=  0.5000  0.5000  0.1000 (reduced coord)
  -0.08402  -0.02890   0.10845   0.12856   0.25646
 kpt#  11, nband=  5, wtk=  0.09600, kpt= -0.3000  0.5000  0.1000 (reduced coord)
  -0.07927  -0.02961   0.08461   0.11944   0.29422
 kpt#  12, nband=  5, wtk=  0.04800, kpt= -0.1000  0.5000  0.1000 (reduced coord)
  -0.11190  -0.02213   0.11993   0.16184   0.32839
 kpt#  13, nband=  5, wtk=  0.04800, kpt= -0.3000 -0.3000  0.1000 (reduced coord)
  -0.13103   0.02962   0.12409   0.13990   0.26531
 kpt#  14, nband=  5, wtk=  0.01600, kpt=  0.3000  0.3000  0.3000 (reduced coord)
  -0.16887   0.05243   0.19569   0.19569   0.29318
 kpt#  15, nband=  5, wtk=  0.04800, kpt=  0.5000  0.3000  0.3000 (reduced coord)
  -0.13448   0.01878   0.10177   0.18098   0.31694
 kpt#  16, nband=  5, wtk=  0.04800, kpt= -0.3000  0.3000  0.3000 (reduced coord)
  -0.08791  -0.02479   0.07279   0.14808   0.28033
 kpt#  17, nband=  5, wtk=  0.04800, kpt=  0.5000  0.5000  0.3000 (reduced coord)
  -0.11602  -0.00988   0.11353   0.15762   0.29434
 kpt#  18, nband=  5, wtk=  0.04800, kpt= -0.3000  0.5000  0.3000 (reduced coord)
  -0.07578  -0.03082   0.07657   0.10968   0.36188
 kpt#  19, nband=  5, wtk=  0.00800, kpt=  0.5000  0.5000  0.5000 (reduced coord)
  -0.12464  -0.02760   0.18530   0.18530   0.28117
 Total charge density [el/Bohr^3]
,     Maximum=    8.5615E-02  at reduced coord.    0.9667    0.9667    0.9667
,Next maximum=    8.5615E-02  at reduced coord.    0.6000    0.9667    0.9667
,     Minimum=    3.4511E-03  at reduced coord.    0.3667    0.3667    0.3667
,Next minimum=    3.4511E-03  at reduced coord.    0.4000    0.3667    0.3667
,  Integrated=    8.0000E+00
 
--------------------------------------------------------------------------------
 Components of total free energy (in Hartree) :
 
    Kinetic energy  =  3.05601576875266E+00
    Hartree energy  =  5.47965245585113E-01
    XC energy       = -2.39472541151844E+00
    Ewald energy    = -8.39948239058486E+00
    PspCore energy  = -6.50884021995559E-02
    Loc. psp. energy= -2.47111590925013E+00
    NL   psp  energy=  1.78604842186751E+00
    >>>>>>>>> Etotal= -7.94038267734771E+00
 
 "Double-counting" decomposition of free energy:
    Band energy     =  3.43075293063024E-01
    Ewald energy    = -8.39948239058486E+00
    PspCore energy  = -6.50884021995559E-02
    Dble-C XC-energy=  1.81113349584328E-01
    >>>> Etotal (DC)= -7.94038215013706E+00
--------------------------------------------------------------------------------
 
 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  9.13646404E-05  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  9.13646404E-05  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  9.13646404E-05  sigma(2 1)=  0.00000000E+00
 
-Cartesian components of stress tensor (GPa)         [Pressure= -2.6880E+00 GPa]
- sigma(1 1)=  2.68804007E+00  sigma(3 2)=  0.00000000E+00
- sigma(2 2)=  2.68804007E+00  sigma(3 1)=  0.00000000E+00
- sigma(3 3)=  2.68804007E+00  sigma(2 1)=  0.00000000E+00
 
== END DATASET(S) ==============================================================
================================================================================
  
 -outvars: echo values of variables after computation  --------
            acell      1.0261200000E+01  1.0261200000E+01  1.0261200000E+01 Bohr
              amu      2.80855000E+01
      chksymbreak           0
           diemac      1.00000000E+01
             ecut      2.00000000E+01 Hartree
           etotal     -7.9403821501E+00
            fcart      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
-          fftalg         312
             iscf          17
           istwfk        0    0    0    0    0    0    0    0    0    0
                         0    0    0    0    0    0    0    0    1
              ixc           7
              kpt      1.00000000E-01  1.00000000E-01  1.00000000E-01
                       3.00000000E-01  1.00000000E-01  1.00000000E-01
                       5.00000000E-01  1.00000000E-01  1.00000000E-01
                      -3.00000000E-01  1.00000000E-01  1.00000000E-01
                      -1.00000000E-01  1.00000000E-01  1.00000000E-01
                       3.00000000E-01  3.00000000E-01  1.00000000E-01
                       5.00000000E-01  3.00000000E-01  1.00000000E-01
                      -3.00000000E-01  3.00000000E-01  1.00000000E-01
                      -1.00000000E-01  3.00000000E-01  1.00000000E-01
                       5.00000000E-01  5.00000000E-01  1.00000000E-01
                      -3.00000000E-01  5.00000000E-01  1.00000000E-01
                      -1.00000000E-01  5.00000000E-01  1.00000000E-01
                      -3.00000000E-01 -3.00000000E-01  1.00000000E-01
                       3.00000000E-01  3.00000000E-01  3.00000000E-01
                       5.00000000E-01  3.00000000E-01  3.00000000E-01
                      -3.00000000E-01  3.00000000E-01  3.00000000E-01
                       5.00000000E-01  5.00000000E-01  3.00000000E-01
                      -3.00000000E-01  5.00000000E-01  3.00000000E-01
                       5.00000000E-01  5.00000000E-01  5.00000000E-01
         kptrlatt        5    0    0      0    5    0      0    0    5
          kptrlen      3.62788205E+01
P           mkmem          19
            natom           2
            nband           5
            ngfft          30      30      30
             nkpt          19
            nstep         200
             nsym          48
           ntypat           1
              occ      2.000000  2.000000  2.000000  2.000000  0.000000
           prtvxc           1
            prtwf           0
            rprim      0.0000000000E+00  5.0000000000E-01  5.0000000000E-01
                       5.0000000000E-01  0.0000000000E+00  5.0000000000E-01
                       5.0000000000E-01  5.0000000000E-01  0.0000000000E+00
           shiftk      5.00000000E-01  5.00000000E-01  5.00000000E-01
          spgroup         227
           strten      9.1364640434E-05  9.1364640434E-05  9.1364640434E-05
                       0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
           symrel      1  0  0   0  1  0   0  0  1      -1  0  0   0 -1  0   0  0 -1
                       0 -1  1   0 -1  0   1 -1  0       0  1 -1   0  1  0  -1  1  0
                      -1  0  0  -1  0  1  -1  1  0       1  0  0   1  0 -1   1 -1  0
                       0  1 -1   1  0 -1   0  0 -1       0 -1  1  -1  0  1   0  0  1
                      -1  0  0  -1  1  0  -1  0  1       1  0  0   1 -1  0   1  0 -1
                       0 -1  1   1 -1  0   0 -1  0       0  1 -1  -1  1  0   0  1  0
                       1  0  0   0  0  1   0  1  0      -1  0  0   0  0 -1   0 -1  0
                       0  1 -1   0  0 -1   1  0 -1       0 -1  1   0  0  1  -1  0  1
                      -1  0  1  -1  1  0  -1  0  0       1  0 -1   1 -1  0   1  0  0
                       0 -1  0   1 -1  0   0 -1  1       0  1  0  -1  1  0   0  1 -1
                       1  0 -1   0  0 -1   0  1 -1      -1  0  1   0  0  1   0 -1  1
                       0  1  0   0  0  1   1  0  0       0 -1  0   0  0 -1  -1  0  0
                       1  0 -1   0  1 -1   0  0 -1      -1  0  1   0 -1  1   0  0  1
                       0 -1  0   0 -1  1   1 -1  0       0  1  0   0  1 -1  -1  1  0
                      -1  0  1  -1  0  0  -1  1  0       1  0 -1   1  0  0   1 -1  0
                       0  1  0   1  0  0   0  0  1       0 -1  0  -1  0  0   0  0 -1
                       0  0 -1   0  1 -1   1  0 -1       0  0  1   0 -1  1  -1  0  1
                       1 -1  0   0 -1  1   0 -1  0      -1  1  0   0  1 -1   0  1  0
                       0  0  1   1  0  0   0  1  0       0  0 -1  -1  0  0   0 -1  0
                      -1  1  0  -1  0  0  -1  0  1       1 -1  0   1  0  0   1  0 -1
                       0  0  1   0  1  0   1  0  0       0  0 -1   0 -1  0  -1  0  0
                       1 -1  0   0 -1  0   0 -1  1      -1  1  0   0  1  0   0  1 -1
                       0  0 -1   1  0 -1   0  1 -1       0  0  1  -1  0  1   0 -1  1
                      -1  1  0  -1  0  1  -1  0  0       1 -1  0   1  0 -1   1  0  0
            tnons      0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.5000000  0.0000000     0.0000000  0.5000000  0.0000000
                       0.5000000  0.0000000  0.0000000     0.5000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.5000000     0.0000000  0.0000000  0.5000000
                       0.5000000  0.0000000  0.0000000     0.5000000  0.0000000  0.0000000
                       0.0000000  0.5000000  0.0000000     0.0000000  0.5000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.5000000     0.0000000  0.0000000  0.5000000
                       0.5000000  0.0000000  0.0000000     0.5000000  0.0000000  0.0000000
                       0.0000000  0.5000000  0.0000000     0.0000000  0.5000000  0.0000000
                       0.0000000  0.0000000  0.5000000     0.0000000  0.0000000  0.5000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.5000000     0.0000000  0.0000000  0.5000000
                       0.0000000  0.5000000  0.0000000     0.0000000  0.5000000  0.0000000
                       0.5000000  0.0000000  0.0000000     0.5000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.5000000     0.0000000  0.0000000  0.5000000
                       0.0000000  0.5000000  0.0000000     0.0000000  0.5000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.5000000  0.0000000  0.0000000     0.5000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.5000000  0.0000000     0.0000000  0.5000000  0.0000000
                       0.0000000  0.0000000  0.5000000     0.0000000  0.0000000  0.5000000
                       0.5000000  0.0000000  0.0000000     0.5000000  0.0000000  0.0000000
           tolvrs      1.00000000E-10
            typat      1  1
              wtk        0.01600    0.04800    0.04800    0.04800    0.04800    0.04800
                         0.09600    0.09600    0.09600    0.04800    0.09600    0.04800
                         0.04800    0.01600    0.04800    0.04800    0.04800    0.04800
                         0.00800
           xangst     -6.7874914660E-01 -6.7874914660E-01 -6.7874914660E-01
                       6.7874914660E-01  6.7874914660E-01  6.7874914660E-01
            xcart     -1.2826500000E+00 -1.2826500000E+00 -1.2826500000E+00
                       1.2826500000E+00  1.2826500000E+00  1.2826500000E+00
             xred     -1.2500000000E-01 -1.2500000000E-01 -1.2500000000E-01
                       1.2500000000E-01  1.2500000000E-01  1.2500000000E-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] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems, 
 using density-functional theory.
 M. Fuchs, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
 Comment : Some pseudopotential generated using the FHI code were used.

 [2] 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.

 [3] 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 :

 [4] 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.

 [5] 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).
-
- Proc.   0 individual time (sec): cpu=          4.5  wall=          5.4
 
================================================================================
 
 Calculation completed.
.Delivered    2 WARNINGs and   0 COMMENTs to log file.
+Overall time at end (sec) : cpu=          4.5  wall=          5.4
