
.Version 9.0.0 of ABINIT 
.(MPI version, prepared for a x86_64_linux_gnu9.2 computer) 

.Copyright (C) 1998-2020 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 https://docs.abinit.org/theory/acknowledgments for suggested
 acknowledgments of the ABINIT effort.
 For more information, see https://www.abinit.org .

.Starting date : Mon 24 Feb 2020.
- ( at 16h45 )
  
- input  file    -> /home/gmatteo/git_repos/abinit/_abiref_gnu9.2_openmpi/tests/Test_suite/tutorial_tgw2_1-tgw2_2-tgw2_3-tgw2_4/tgw2_1.in
- output file    -> tgw2_1.out
- root for input  files -> tgw2_1i
- root for output files -> tgw2_1o


 DATASET    1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
 Values of the parameters that define the memory need for DATASET  1.
     intxc =       0    ionmov =       0      iscf =       7    lmnmax =       3
     lnmax =       3     mgfft =      15  mpssoang =       3    mqgrid =    3001
     natom =       1  nloc_mem =       1    nspden =       1   nspinor =       1
    nsppol =       1      nsym =      48    n1xccc =       0    ntypat =       1
    occopt =       3   xclevel =       1
-    mband =           6        mffmem =           1         mkmem =           8
       mpw =         126          nfft =        3375          nkpt =           8
================================================================================
P This job should need less than                       2.236 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
_ WF disk file :      0.094 Mbytes ; DEN or POT disk file :      0.028 Mbytes.
================================================================================


 DATASET    2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
 Values of the parameters that define the memory need for DATASET  2.
     intxc =       0    ionmov =       0      iscf =      -2    lmnmax =       3
     lnmax =       3     mgfft =      15  mpssoang =       3    mqgrid =    3001
     natom =       1  nloc_mem =       1    nspden =       1   nspinor =       1
    nsppol =       1      nsym =      48    n1xccc =       0    ntypat =       1
    occopt =       3   xclevel =       1
-    mband =          35        mffmem =           1         mkmem =           8
       mpw =         126          nfft =        3375          nkpt =           8
================================================================================
P This job should need less than                       2.332 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
_ WF disk file :      0.540 Mbytes ; DEN or POT disk file :      0.028 Mbytes.
================================================================================

--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values                                      
-   iomode0 =  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      7.6520000000E+00  7.6520000000E+00  7.6520000000E+00 Bohr
              amu      2.69815390E+01
             ecut      8.00000000E+00 Hartree
           enunit           1
-          fftalg         312
           getden1          0
           getden2          1
             iscf1          7
             iscf2         -2
           istwfk        1    0    1    0    0    0    1    0
              ixc           7
           jdtset        1    2
              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
         kptrlatt        4    0    0      0    4    0      0    0    4
          kptrlen      2.16431244E+01
P           mkmem           8
            natom           1
            nband1          6
            nband2         35
           nbdbuf1          0
           nbdbuf2          5
           ndtset           2
            ngfft          15      15      15
             nkpt           8
            nstep          50
             nsym          48
           ntypat           1
              occ      2.000000  1.000000  0.000000  0.000000  0.000000  0.000000
                       2.000000  1.000000  0.000000  0.000000  0.000000  0.000000
                       2.000000  1.000000  0.000000  0.000000  0.000000  0.000000
                       2.000000  1.000000  0.000000  0.000000  0.000000  0.000000
                       2.000000  1.000000  0.000000  0.000000  0.000000  0.000000
                       2.000000  1.000000  0.000000  0.000000  0.000000  0.000000
                       2.000000  1.000000  0.000000  0.000000  0.000000  0.000000
                       2.000000  1.000000  0.000000  0.000000  0.000000  0.000000
           occopt           3
           prtvol           5
            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         225
           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
           toldfe1     1.00000000E-08 Hartree
           toldfe2     0.00000000E+00 Hartree
           tolwfr1     0.00000000E+00
           tolwfr2     1.00000000E-10
           tsmear      5.00000000E-02 Hartree
            typat      1
              wtk        0.01563    0.12500    0.06250    0.09375    0.37500    0.18750
                         0.04688    0.09375
            znucl       13.00000

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

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

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

================================================================================
== DATASET  1 ==================================================================
-   mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)


--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 8, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 126, }
cutoff_energies: {ecut:   8.0, pawecutdg:  -1.0, }
electrons: {nelect:   3.00000000E+00, charge:   0.00000000E+00, occopt:   3.00000000E+00, tsmear:   5.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...

 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  3.8260000  3.8260000  G(1)= -0.1306848  0.1306848  0.1306848
 R(2)=  3.8260000  0.0000000  3.8260000  G(2)=  0.1306848 -0.1306848  0.1306848
 R(3)=  3.8260000  3.8260000  0.0000000  G(3)=  0.1306848  0.1306848 -0.1306848
 Unit cell volume ucvol=  1.1201209E+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=  15  15  15
         ecut(hartree)=      8.000   => boxcut(ratio)=   2.04250

--- Pseudopotential description ------------------------------------------------
- pspini: atom type   1  psp file is /home/gmatteo/git_repos/abinit/tests/Psps_for_tests/13al.981214.fhi
- pspatm: opening atomic psp file    /home/gmatteo/git_repos/abinit/tests/Psps_for_tests/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000   3.00000    981214                znucl, zion, pspdat
    6    7    2    2       493   0.00000      pspcod,pspxc,lmax,lloc,mmax,r2well
  No XC core correction.
  1.024700          amesh (Hamman grid)
  pspatm : epsatm=    1.36305739
         --- l  ekb(1:nproj) -->
             0    1.768744
             1    0.900554
 pspatm: atomic psp has been read  and splines computed

   4.08917216E+00                                ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

P newkpt: treating      6 bands with npw=     113 for ikpt=   1 by node    0
P newkpt: treating      6 bands with npw=     126 for ikpt=   2 by node    0
P newkpt: treating      6 bands with npw=     120 for ikpt=   3 by node    0
P newkpt: treating      6 bands with npw=     125 for ikpt=   4 by node    0
P newkpt: treating      6 bands with npw=     121 for ikpt=   5 by node    0
P newkpt: treating      6 bands with npw=     125 for ikpt=   6 by node    0
P newkpt: treating      6 bands with npw=     116 for ikpt=   7 by node    0
P newkpt: treating      6 bands with npw=     116 for ikpt=   8 by node    0
_setup2: Arith. and geom. avg. npw (full set) are     121.859     121.812

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

--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...

     iter   Etot(hartree)      deltaE(h)  residm     vres2
 ETOT  1  -2.1429846448520    -2.143E+00 8.450E-03 3.990E-01
 ETOT  2  -2.1436270779267    -6.424E-04 1.352E-04 9.643E-03
 ETOT  3  -2.1436328506369    -5.773E-06 1.316E-04 4.666E-05
 ETOT  4  -2.1436328808608    -3.022E-08 2.002E-05 3.003E-07
 ETOT  5  -2.1436328811364    -2.756E-10 1.180E-05 1.127E-09
 ETOT  6  -2.1436328811942    -5.775E-11 3.444E-06 1.639E-12

 At SCF step    6, etot is converged : 
  for the second time, diff in etot=  5.775E-11 < toldfe=  1.000E-08

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)= -1.50669055E-04  sigma(3 2)=  0.00000000E+00
  sigma(2 2)= -1.50669055E-04  sigma(3 1)=  0.00000000E+00
  sigma(3 3)= -1.50669055E-04  sigma(2 1)=  0.00000000E+00


--- !ResultsGS
iteration_state: {dtset: 1, }
comment   : Summary of ground state results
lattice_vectors:
- [  0.0000000,   3.8260000,   3.8260000, ]
- [  3.8260000,   0.0000000,   3.8260000, ]
- [  3.8260000,   3.8260000,   0.0000000, ]
lattice_lengths: [   5.41078,    5.41078,    5.41078, ]
lattice_angles: [ 60.000,  60.000,  60.000, ] # degrees, (23, 13, 12)
lattice_volume:   1.1201209E+02
convergence: {deltae: -5.775E-11, res2:  1.639E-12, residm:  3.444E-06, diffor: null, }
etotal    :  -2.14363288E+00
entropy   :   0.00000000E+00
fermie    :   2.62674679E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.50669055E-04,   0.00000000E+00,   0.00000000E+00, ]
- [  0.00000000E+00,  -1.50669055E-04,   0.00000000E+00, ]
- [  0.00000000E+00,   0.00000000E+00,  -1.50669055E-04, ]
pressure_GPa:   4.4328E+00
xred      :
- [  0.0000E+00,   0.0000E+00,   0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00,  -0.00000000E+00,  -0.00000000E+00, ]
force_length_stats: {min:   0.00000000E+00, max:   0.00000000E+00, mean:   0.00000000E+00, }
...

 Integrated electronic density in atomic spheres:
 ------------------------------------------------
 Atom  Sphere_radius  Integrated_density
    1        2.00000          0.85299893
================================================================================

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

 Mean square residual over all n,k,spin=   73.360E-09; max=  34.445E-07
   0.0000  0.0000  0.0000    1  8.64611E-10 kpt; spin; max resid(k); each band:
  1.75E-15 1.05E-16 3.67E-11 8.65E-10 2.64E-15 7.83E-15
   0.2500  0.0000  0.0000    1  1.03227E-09 kpt; spin; max resid(k); each band:
  3.11E-14 6.35E-15 1.36E-14 1.47E-14 1.03E-09 2.65E-14
   0.5000  0.0000  0.0000    1  5.65170E-16 kpt; spin; max resid(k); each band:
  1.23E-16 4.81E-16 5.65E-16 2.85E-16 4.78E-16 3.87E-16
   0.2500  0.2500  0.0000    1  1.04344E-13 kpt; spin; max resid(k); each band:
  3.74E-14 4.22E-16 4.22E-16 5.10E-17 6.77E-14 1.04E-13
   0.5000  0.2500  0.0000    1  7.37505E-14 kpt; spin; max resid(k); each band:
  3.86E-14 1.63E-14 6.60E-14 1.41E-15 4.89E-14 7.38E-14
  -0.2500  0.2500  0.0000    1  3.44447E-06 kpt; spin; max resid(k); each band:
  1.75E-14 5.93E-17 6.94E-14 3.22E-16 5.27E-14 3.44E-06
   0.5000  0.5000  0.0000    1  1.10728E-13 kpt; spin; max resid(k); each band:
  3.30E-17 1.11E-13 4.15E-17 4.59E-17 4.59E-17 1.11E-13
  -0.2500  0.5000  0.2500    1  7.48498E-08 kpt; spin; max resid(k); each band:
  1.14E-16 1.14E-16 1.68E-16 9.69E-16 5.92E-12 7.48E-08
 reduced coordinates (array xred) for    1 atoms
       0.000000000000      0.000000000000      0.000000000000
 rms dE/dt=  0.0000E+00; max dE/dt=  0.0000E+00; dE/dt below (all hartree)
    1       0.000000000000      0.000000000000      0.000000000000

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

 cartesian forces (hartree/bohr) at end:
    1     -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
 frms,max,avg= 0.0000000E+00 0.0000000E+00   0.000E+00  0.000E+00  0.000E+00 e/A
 length scales=  7.652000000000  7.652000000000  7.652000000000 bohr
              =  4.049264000131  4.049264000131  4.049264000131 angstroms
 prteigrs : about to open file tgw2_1o_DS1_EIG
 Fermi (or HOMO) energy (eV) =   7.14774   Average Vxc (eV)=  -9.35982
 Eigenvalues (   eV  ) for nkpt=   8  k points:
 kpt#   1, nband=  6, wtk=  0.01563, kpt=  0.0000  0.0000  0.0000 (reduced coord)
  -3.76175   19.92114   19.92114   19.92114   21.00078   21.00078
 kpt#   2, nband=  6, wtk=  0.12500, kpt=  0.2500  0.0000  0.0000 (reduced coord)
  -2.08072   10.71588   18.06364   18.06364   21.49134   21.88616
 kpt#   3, nband=  6, wtk=  0.06250, kpt=  0.5000  0.0000  0.0000 (reduced coord)
   2.77804    2.92411   18.40863   18.40863   18.77375   18.77375
 kpt#   4, nband=  6, wtk=  0.09375, kpt=  0.2500  0.2500  0.0000 (reduced coord)
  -1.52478   14.70902   14.70902   14.83193   15.48599   18.02783
 kpt#   5, nband=  6, wtk=  0.37500, kpt=  0.5000  0.2500  0.0000 (reduced coord)
   2.30006    6.55873   10.91877   14.24036   15.94222   23.16106
 kpt#   6, nband=  6, wtk=  0.18750, kpt= -0.2500  0.2500  0.0000 (reduced coord)
   0.67773    8.55700    9.99523   16.64050   18.61594   24.27910
 kpt#   7, nband=  6, wtk=  0.04688, kpt=  0.5000  0.5000  0.0000 (reduced coord)
   4.42012    5.70035   12.62062   12.80329   12.80329   16.12534
 kpt#   8, nband=  6, wtk=  0.09375, kpt= -0.2500  0.5000  0.2500 (reduced coord)
   6.48692    6.48692    7.53686    8.26063   23.04213   23.04215
 Total charge density [el/Bohr^3]
      Maximum=    3.2157E-02  at reduced coord.    0.0000    0.3333    0.6667
 Next maximum=    3.2157E-02  at reduced coord.    0.3333    0.0000    0.6667
      Minimum=    2.3589E-03  at reduced coord.    0.0000    0.0000    0.0000
 Next minimum=    4.5009E-03  at reduced coord.    0.0667    0.0000    0.0000
   Integrated=    3.0000E+00

--- !EnergyTerms
iteration_state     : {dtset: 1, }
comment             : Components of total free energy in Hartree
kinetic             :  8.99900174703490E-01
hartree             :  3.56282494209724E-03
xc                  : -7.99977691200650E-01
Ewald energy        : -2.69627278273813E+00
psp_core            :  3.65065256190695E-02
local_psp           :  6.06714356440703E-02
non_local_psp       :  4.47003683992331E-01
internal            : -2.04860582903772E+00
'-kT*entropy'       : -9.50270521564336E-02
total_energy        : -2.14363288119416E+00
total_energy_eV     : -5.83312171850920E+01
band_energy         :  3.72151785421112E-01
...


 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)= -1.50669055E-04  sigma(3 2)=  0.00000000E+00
  sigma(2 2)= -1.50669055E-04  sigma(3 1)=  0.00000000E+00
  sigma(3 3)= -1.50669055E-04  sigma(2 1)=  0.00000000E+00

-Cartesian components of stress tensor (GPa)         [Pressure=  4.4328E+00 GPa]
- sigma(1 1)= -4.43283590E+00  sigma(3 2)=  0.00000000E+00
- sigma(2 2)= -4.43283590E+00  sigma(3 1)=  0.00000000E+00
- sigma(3 3)= -4.43283590E+00  sigma(2 1)=  0.00000000E+00

================================================================================
== DATASET  2 ==================================================================
-   mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)


--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 8, mband: 35, nsppol: 1, nspinor: 1, nspden: 1, mpw: 126, }
cutoff_energies: {ecut:   8.0, pawecutdg:  -1.0, }
electrons: {nelect:   3.00000000E+00, charge:   0.00000000E+00, occopt:   3.00000000E+00, tsmear:   5.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...

 mkfilename : getden/=0, take file _DEN from output of DATASET   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  3.8260000  3.8260000  G(1)= -0.1306848  0.1306848  0.1306848
 R(2)=  3.8260000  0.0000000  3.8260000  G(2)=  0.1306848 -0.1306848  0.1306848
 R(3)=  3.8260000  3.8260000  0.0000000  G(3)=  0.1306848  0.1306848 -0.1306848
 Unit cell volume ucvol=  1.1201209E+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=  15  15  15
         ecut(hartree)=      8.000   => boxcut(ratio)=   2.04250
--------------------------------------------------------------------------------

P newkpt: treating     35 bands with npw=     113 for ikpt=   1 by node    0
P newkpt: treating     35 bands with npw=     126 for ikpt=   2 by node    0
P newkpt: treating     35 bands with npw=     120 for ikpt=   3 by node    0
P newkpt: treating     35 bands with npw=     125 for ikpt=   4 by node    0
P newkpt: treating     35 bands with npw=     121 for ikpt=   5 by node    0
P newkpt: treating     35 bands with npw=     125 for ikpt=   6 by node    0
P newkpt: treating     35 bands with npw=     116 for ikpt=   7 by node    0
P newkpt: treating     35 bands with npw=     116 for ikpt=   8 by node    0

================================================================================
 prteigrs : about to open file tgw2_1o_DS2_EIG
 Non-SCF case, kpt    1 (  0.00000  0.00000  0.00000), residuals and eigenvalues=
  1.17E-11  4.33E-12  1.64E-11  2.38E-11  8.65E-13  4.36E-12  1.93E-11  4.95E-12
  8.81E-12  7.44E-11  1.34E-11  1.26E-11  1.73E-11  5.24E-11  6.03E-11  2.86E-11
  7.49E-11  7.37E-11  1.07E-11  2.80E-11  8.66E-12  9.53E-12  1.50E-11  5.33E-12
  1.32E-11  2.44E-11  4.36E-11  5.07E-11  6.55E-11  6.28E-11  5.97E-10  5.98E-08
  4.93E-06  5.10E-11  6.87E-07
 -1.3824E-01  7.3209E-01  7.3209E-01  7.3209E-01  7.7176E-01  7.7176E-01
  7.7176E-01  8.7764E-01  9.8166E-01  9.8166E-01  1.0713E+00  1.1661E+00
  1.1661E+00  1.1661E+00  1.3966E+00  2.2266E+00  2.2266E+00  2.2266E+00
  2.3339E+00  2.3339E+00  2.3436E+00  2.3436E+00  2.3436E+00  2.4661E+00
  2.4726E+00  2.4726E+00  2.4726E+00  3.1562E+00  3.1562E+00  3.2529E+00
  3.2529E+00  3.2529E+00  3.2754E+00  3.2883E+00  3.2883E+00
  prteigrs : nnsclo,ikpt=   50    1 max resid (incl. the buffer)=  4.93260E-06
 Non-SCF case, kpt    2 (  0.25000  0.00000  0.00000), residuals and eigenvalues=
  7.11E-12  3.53E-11  1.44E-12  8.09E-12  7.70E-13  1.36E-11  1.84E-11  1.30E-12
  6.18E-12  2.25E-11  1.29E-12  1.53E-12  9.20E-12  6.86E-11  3.39E-12  8.81E-12
  2.53E-11  3.09E-11  3.43E-11  5.46E-11  9.72E-11  6.25E-12  4.72E-11  6.25E-11
  5.40E-11  2.85E-11  4.15E-11  6.68E-11  3.79E-11  2.94E-11  5.76E-11  3.40E-10
  5.90E-09  1.07E-08  1.10E-05
 -7.6465E-02  3.9380E-01  6.6383E-01  6.6383E-01  7.8979E-01  8.0430E-01
  8.0430E-01  9.5206E-01  9.5696E-01  9.5696E-01  1.1623E+00  1.3842E+00
  1.4478E+00  1.4478E+00  1.6395E+00  1.7563E+00  1.7563E+00  1.8955E+00
  2.3241E+00  2.3241E+00  2.3833E+00  2.3942E+00  2.4799E+00  2.4799E+00
  2.5775E+00  2.5927E+00  2.5927E+00  2.8447E+00  2.9206E+00  2.9206E+00
  2.9507E+00  2.9507E+00  2.9792E+00  2.9831E+00  3.0753E+00
  prteigrs : nnsclo,ikpt=   50    2 max resid (incl. the buffer)=  1.10401E-05
 Non-SCF case, kpt    3 (  0.50000  0.00000  0.00000), residuals and eigenvalues=
  9.77E-13  2.64E-12  1.45E-12  4.38E-12  3.87E-12  5.81E-11  2.03E-11  4.65E-12
  2.04E-11  3.71E-11  4.66E-12  8.84E-12  2.91E-11  6.99E-12  1.24E-11  9.54E-12
  4.60E-11  1.55E-11  2.07E-11  3.48E-11  1.06E-11  1.17E-11  9.73E-12  1.33E-11
  2.67E-11  2.26E-11  3.93E-11  1.05E-11  3.69E-11  6.61E-12  4.87E-11  7.34E-11
  4.21E-12  6.06E-12  2.31E-04
  1.0209E-01  1.0746E-01  6.7650E-01  6.7650E-01  6.8992E-01  6.8992E-01
  8.1518E-01  8.2799E-01  1.1833E+00  1.1833E+00  1.3850E+00  1.3850E+00
  1.4029E+00  1.5896E+00  1.8401E+00  1.9040E+00  1.9040E+00  1.9772E+00
  1.9987E+00  1.9987E+00  2.1479E+00  2.1692E+00  2.4131E+00  2.4131E+00
  2.4796E+00  2.5238E+00  2.6260E+00  2.6260E+00  2.7105E+00  2.7105E+00
  2.7305E+00  2.7407E+00  2.7407E+00  2.7695E+00  3.2231E+00
  prteigrs : nnsclo,ikpt=   50    3 max resid (incl. the buffer)=  2.31303E-04
 Non-SCF case, kpt    4 (  0.25000  0.25000  0.00000), residuals and eigenvalues=
  1.51E-11  2.09E-11  1.96E-11  7.91E-13  8.13E-11  5.40E-11  1.39E-12  6.43E-13
  2.13E-12  7.22E-11  4.64E-12  6.46E-12  2.29E-11  5.63E-12  1.32E-11  2.07E-11
  3.68E-11  7.12E-11  1.02E-11  7.40E-11  9.41E-12  1.19E-11  3.03E-11  1.68E-11
  2.68E-11  1.05E-11  1.25E-11  5.42E-11  4.32E-11  9.73E-11  6.15E-11  8.14E-11
  1.04E-05  1.42E-05  3.45E-04
 -5.6035E-02  5.4055E-01  5.4055E-01  5.4506E-01  5.6910E-01  6.6251E-01
  1.0574E+00  1.0630E+00  1.0630E+00  1.2302E+00  1.2429E+00  1.2837E+00
  1.2837E+00  1.3923E+00  1.7715E+00  1.7760E+00  1.7760E+00  1.8497E+00
  1.9675E+00  2.2818E+00  2.3501E+00  2.4492E+00  2.4492E+00  2.5022E+00
  2.5051E+00  2.5051E+00  2.5636E+00  2.9646E+00  2.9665E+00  2.9665E+00
  2.9947E+00  3.0014E+00  3.1003E+00  3.1083E+00  3.1136E+00
  prteigrs : nnsclo,ikpt=   50    4 max resid (incl. the buffer)=  3.45358E-04
 Non-SCF case, kpt    5 (  0.50000  0.25000  0.00000), residuals and eigenvalues=
  2.17E-12  9.59E-13  1.06E-11  5.38E-12  2.81E-11  4.56E-11  3.69E-11  2.69E-12
  3.29E-11  3.34E-12  2.91E-11  5.82E-12  1.44E-11  1.35E-11  4.55E-12  4.25E-11
  8.05E-12  3.26E-11  7.78E-11  6.92E-12  2.21E-11  1.08E-11  9.69E-12  8.11E-12
  2.49E-11  1.43E-11  6.66E-12  3.64E-11  3.33E-11  6.09E-11  2.99E-11  3.45E-10
  9.94E-10  7.38E-05  8.20E-04
  8.4526E-02  2.4103E-01  4.0126E-01  5.2332E-01  5.8587E-01  8.5115E-01
  9.4914E-01  1.0506E+00  1.1706E+00  1.2025E+00  1.4125E+00  1.4571E+00
  1.5402E+00  1.6412E+00  1.6678E+00  1.7706E+00  1.8554E+00  1.8808E+00
  1.9573E+00  2.0358E+00  2.1314E+00  2.1633E+00  2.2773E+00  2.3241E+00
  2.4172E+00  2.4395E+00  2.5169E+00  2.5555E+00  2.6046E+00  2.8088E+00
  2.8101E+00  2.9729E+00  2.9771E+00  3.1610E+00  3.1699E+00
  prteigrs : nnsclo,ikpt=   50    5 max resid (incl. the buffer)=  8.19506E-04
 Non-SCF case, kpt    6 ( -0.25000  0.25000  0.00000), residuals and eigenvalues=
  1.09E-11  5.59E-12  1.95E-11  6.39E-12  1.66E-11  2.21E-12  9.91E-12  1.55E-12
  4.74E-11  4.22E-11  3.60E-11  3.12E-11  5.68E-12  1.16E-11  2.25E-11  6.99E-12
  2.21E-11  3.11E-12  1.03E-11  2.89E-11  9.01E-12  4.62E-11  1.73E-11  2.18E-11
  2.66E-11  3.98E-11  1.63E-11  2.78E-11  6.91E-11  4.61E-11  2.02E-10  6.17E-11
  2.50E-10  3.01E-09  4.66E-05
  2.4906E-02  3.1446E-01  3.6732E-01  6.1153E-01  6.8412E-01  8.9221E-01
  9.0569E-01  9.4820E-01  1.0356E+00  1.1996E+00  1.2854E+00  1.3742E+00
  1.5814E+00  1.6018E+00  1.7742E+00  1.7909E+00  1.9227E+00  1.9384E+00
  1.9633E+00  2.0431E+00  2.1466E+00  2.2133E+00  2.2680E+00  2.3181E+00
  2.3954E+00  2.5545E+00  2.5778E+00  2.5807E+00  2.8644E+00  2.8765E+00
  2.9016E+00  2.9022E+00  2.9277E+00  2.9694E+00  3.0959E+00
  prteigrs : nnsclo,ikpt=   50    6 max resid (incl. the buffer)=  4.65961E-05
 Non-SCF case, kpt    7 (  0.50000  0.50000  0.00000), residuals and eigenvalues=
  1.02E-12  7.05E-12  4.18E-11  3.73E-12  2.76E-12  1.40E-11  2.66E-12  1.60E-11
  2.79E-11  1.16E-12  1.53E-11  1.04E-11  6.09E-12  4.14E-11  1.49E-11  2.41E-11
  5.85E-12  8.35E-11  4.82E-12  3.16E-11  7.55E-11  3.25E-11  6.03E-11  1.73E-11
  9.76E-12  8.22E-11  4.87E-11  5.38E-11  8.58E-11  3.11E-11  5.34E-11  2.53E-10
  6.49E-08  1.29E-08  9.78E-05
  1.6244E-01  2.0948E-01  4.6380E-01  4.7051E-01  4.7051E-01  5.9260E-01
  1.2064E+00  1.2646E+00  1.2646E+00  1.4592E+00  1.4624E+00  1.4624E+00
  1.4845E+00  1.5544E+00  1.7633E+00  1.7633E+00  1.7762E+00  1.7762E+00
  1.7947E+00  1.8139E+00  1.8182E+00  1.8295E+00  2.4128E+00  2.5566E+00
  2.6503E+00  2.6503E+00  2.7140E+00  2.7515E+00  2.7621E+00  2.7707E+00
  2.7707E+00  2.8456E+00  2.9081E+00  3.0208E+00  3.0209E+00
  prteigrs : nnsclo,ikpt=   50    7 max resid (incl. the buffer)=  9.77885E-05
 Non-SCF case, kpt    8 ( -0.25000  0.50000  0.25000), residuals and eigenvalues=
  1.20E-11  1.65E-11  7.78E-12  4.09E-12  3.83E-11  1.45E-12  3.13E-11  8.98E-11
  4.93E-11  5.42E-12  1.03E-11  3.76E-11  5.83E-12  3.12E-12  1.34E-11  2.15E-11
  4.31E-12  5.23E-11  1.89E-11  5.12E-12  2.17E-11  7.38E-12  2.73E-11  1.17E-11
  8.18E-12  2.37E-11  1.44E-11  3.59E-12  2.59E-11  9.53E-11  2.55E-11  1.12E-09
  6.04E-06  1.24E-05  1.03E-05
  2.3839E-01  2.3839E-01  2.7697E-01  3.0357E-01  8.4678E-01  8.4678E-01
  8.5693E-01  9.3516E-01  1.2732E+00  1.4510E+00  1.5105E+00  1.5105E+00
  1.5515E+00  1.5630E+00  1.5630E+00  1.6309E+00  1.9421E+00  1.9421E+00
  2.0644E+00  2.1194E+00  2.1780E+00  2.1893E+00  2.1987E+00  2.2152E+00
  2.2189E+00  2.2189E+00  2.3098E+00  2.3098E+00  2.7753E+00  2.8247E+00
  2.8420E+00  2.8420E+00  3.2061E+00  3.2061E+00  3.2194E+00
  prteigrs : nnsclo,ikpt=   50    8 max resid (incl. the buffer)=  1.24141E-05


--- !ResultsGS
iteration_state: {dtset: 2, }
comment   : Summary of ground state results
lattice_vectors:
- [  0.0000000,   3.8260000,   3.8260000, ]
- [  3.8260000,   0.0000000,   3.8260000, ]
- [  3.8260000,   3.8260000,   0.0000000, ]
lattice_lengths: [   5.41078,    5.41078,    5.41078, ]
lattice_angles: [ 60.000,  60.000,  60.000, ] # degrees, (23, 13, 12)
lattice_volume:   1.1201209E+02
convergence: {deltae:  0.000E+00, res2:  0.000E+00, residm:  9.731E-11, diffor:  0.000E+00, }
etotal    :  -2.14363288E+00
entropy   :   0.00000000E+00
fermie    :   2.62674679E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred      :
- [  0.0000E+00,   0.0000E+00,   0.0000E+00, Al]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...

 Integrated electronic density in atomic spheres:
 ------------------------------------------------
 Atom  Sphere_radius  Integrated_density
    1        2.00000          0.85299893
================================================================================

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

 Mean square residual over all n,k,spin=   24.386E-12; max=  97.311E-12
   0.0000  0.0000  0.0000    1  4.93260E-06 kpt; spin; max resid(k); each band:
  1.17E-11 4.33E-12 1.64E-11 2.38E-11 8.65E-13 4.36E-12 1.93E-11 4.95E-12
  8.81E-12 7.44E-11 1.34E-11 1.26E-11 1.73E-11 5.24E-11 6.03E-11 2.86E-11
  7.49E-11 7.37E-11 1.07E-11 2.80E-11 8.66E-12 9.53E-12 1.50E-11 5.33E-12
  1.32E-11 2.44E-11 4.36E-11 5.07E-11 6.55E-11 6.28E-11 5.97E-10 5.98E-08
  4.93E-06 5.10E-11 6.87E-07
   0.2500  0.0000  0.0000    1  1.10401E-05 kpt; spin; max resid(k); each band:
  7.11E-12 3.53E-11 1.44E-12 8.09E-12 7.70E-13 1.36E-11 1.84E-11 1.30E-12
  6.18E-12 2.25E-11 1.29E-12 1.53E-12 9.20E-12 6.86E-11 3.39E-12 8.81E-12
  2.53E-11 3.09E-11 3.43E-11 5.46E-11 9.72E-11 6.25E-12 4.72E-11 6.25E-11
  5.40E-11 2.85E-11 4.15E-11 6.68E-11 3.79E-11 2.94E-11 5.76E-11 3.40E-10
  5.90E-09 1.07E-08 1.10E-05
   0.5000  0.0000  0.0000    1  2.31303E-04 kpt; spin; max resid(k); each band:
  9.77E-13 2.64E-12 1.45E-12 4.38E-12 3.87E-12 5.81E-11 2.03E-11 4.65E-12
  2.04E-11 3.71E-11 4.66E-12 8.84E-12 2.91E-11 6.99E-12 1.24E-11 9.54E-12
  4.60E-11 1.55E-11 2.07E-11 3.48E-11 1.06E-11 1.17E-11 9.73E-12 1.33E-11
  2.67E-11 2.26E-11 3.93E-11 1.05E-11 3.69E-11 6.61E-12 4.87E-11 7.34E-11
  4.21E-12 6.06E-12 2.31E-04
   0.2500  0.2500  0.0000    1  3.45358E-04 kpt; spin; max resid(k); each band:
  1.51E-11 2.09E-11 1.96E-11 7.91E-13 8.13E-11 5.40E-11 1.39E-12 6.43E-13
  2.13E-12 7.22E-11 4.64E-12 6.46E-12 2.29E-11 5.63E-12 1.32E-11 2.07E-11
  3.68E-11 7.12E-11 1.02E-11 7.40E-11 9.41E-12 1.19E-11 3.03E-11 1.68E-11
  2.68E-11 1.05E-11 1.25E-11 5.42E-11 4.32E-11 9.73E-11 6.15E-11 8.14E-11
  1.04E-05 1.42E-05 3.45E-04
   0.5000  0.2500  0.0000    1  8.19506E-04 kpt; spin; max resid(k); each band:
  2.17E-12 9.59E-13 1.06E-11 5.38E-12 2.81E-11 4.56E-11 3.69E-11 2.69E-12
  3.29E-11 3.34E-12 2.91E-11 5.82E-12 1.44E-11 1.35E-11 4.55E-12 4.25E-11
  8.05E-12 3.26E-11 7.78E-11 6.92E-12 2.21E-11 1.08E-11 9.69E-12 8.11E-12
  2.49E-11 1.43E-11 6.66E-12 3.64E-11 3.33E-11 6.09E-11 2.99E-11 3.45E-10
  9.94E-10 7.38E-05 8.20E-04
  -0.2500  0.2500  0.0000    1  4.65961E-05 kpt; spin; max resid(k); each band:
  1.09E-11 5.59E-12 1.95E-11 6.39E-12 1.66E-11 2.21E-12 9.91E-12 1.55E-12
  4.74E-11 4.22E-11 3.60E-11 3.12E-11 5.68E-12 1.16E-11 2.25E-11 6.99E-12
  2.21E-11 3.11E-12 1.03E-11 2.89E-11 9.01E-12 4.62E-11 1.73E-11 2.18E-11
  2.66E-11 3.98E-11 1.63E-11 2.78E-11 6.91E-11 4.61E-11 2.02E-10 6.17E-11
  2.50E-10 3.01E-09 4.66E-05
   0.5000  0.5000  0.0000    1  9.77885E-05 kpt; spin; max resid(k); each band:
  1.02E-12 7.05E-12 4.18E-11 3.73E-12 2.76E-12 1.40E-11 2.66E-12 1.60E-11
  2.79E-11 1.16E-12 1.53E-11 1.04E-11 6.09E-12 4.14E-11 1.49E-11 2.41E-11
  5.85E-12 8.35E-11 4.82E-12 3.16E-11 7.55E-11 3.25E-11 6.03E-11 1.73E-11
  9.76E-12 8.22E-11 4.87E-11 5.38E-11 8.58E-11 3.11E-11 5.34E-11 2.53E-10
  6.49E-08 1.29E-08 9.78E-05
  -0.2500  0.5000  0.2500    1  1.24141E-05 kpt; spin; max resid(k); each band:
  1.20E-11 1.65E-11 7.78E-12 4.09E-12 3.83E-11 1.45E-12 3.13E-11 8.98E-11
  4.93E-11 5.42E-12 1.03E-11 3.76E-11 5.83E-12 3.12E-12 1.34E-11 2.15E-11
  4.31E-12 5.23E-11 1.89E-11 5.12E-12 2.17E-11 7.38E-12 2.73E-11 1.17E-11
  8.18E-12 2.37E-11 1.44E-11 3.59E-12 2.59E-11 9.53E-11 2.55E-11 1.12E-09
  6.04E-06 1.24E-05 1.03E-05
 reduced coordinates (array xred) for    1 atoms
       0.000000000000      0.000000000000      0.000000000000

 cartesian coordinates (angstrom) at end:
    1      0.00000000000000     0.00000000000000     0.00000000000000
 length scales=  7.652000000000  7.652000000000  7.652000000000 bohr
              =  4.049264000131  4.049264000131  4.049264000131 angstroms
 prteigrs : about to open file tgw2_1o_DS2_EIG
 Eigenvalues (   eV  ) for nkpt=   8  k points:
 kpt#   1, nband= 35, wtk=  0.01563, kpt=  0.0000  0.0000  0.0000 (reduced coord)
  -3.76175   19.92114   19.92114   19.92114   21.00078   21.00078   21.00078   23.88183
  26.71228   26.71228   29.15281   31.73082   31.73082   31.73082   38.00312   60.58788
  60.58788   60.58788   63.50941   63.50941   63.77196   63.77196   63.77196   67.10632
  67.28358   67.28358   67.28358   85.88511   85.88511   88.51609   88.51609   88.51610
  89.12868   89.47949   89.47966
 kpt#   2, nband= 35, wtk=  0.12500, kpt=  0.2500  0.0000  0.0000 (reduced coord)
  -2.08072   10.71588   18.06364   18.06364   21.49134   21.88616   21.88616   25.90688
  26.04027   26.04027   31.62665   37.66612   39.39658   39.39658   44.61308   47.79156
  47.79156   51.57886   63.24310   63.24310   64.85411   65.14938   67.48286   67.48286
  70.13863   70.55209   70.55209   77.40848   79.47315   79.47315   80.29193   80.29193
  81.06949   81.17548   83.68280
 kpt#   3, nband= 35, wtk=  0.06250, kpt=  0.5000  0.0000  0.0000 (reduced coord)
   2.77804    2.92411   18.40863   18.40863   18.77375   18.77375   22.18209   22.53084
  32.20037   32.20037   37.68660   37.68660   38.17376   43.25569   50.07217   51.81062
  51.81062   53.80294   54.38847   54.38847   58.44615   59.02829   65.66510   65.66510
  67.47305   68.67596   71.45820   71.45820   73.75621   73.75621   74.30169   74.57791
  74.57791   75.36180   87.70521
 kpt#   4, nband= 35, wtk=  0.09375, kpt=  0.2500  0.2500  0.0000 (reduced coord)
  -1.52478   14.70902   14.70902   14.83193   15.48599   18.02783   28.77291   28.92703
  28.92703   33.47440   33.82148   34.93091   34.93091   37.88659   48.20550   48.32718
  48.32718   50.33199   53.53805   62.08975   63.94879   66.64739   66.64739   68.08782
  68.16629   68.16629   69.75924   80.67108   80.72306   80.72306   81.48871   81.67113
  84.36306   84.58023   84.72506
 kpt#   5, nband= 35, wtk=  0.37500, kpt=  0.5000  0.2500  0.0000 (reduced coord)
   2.30006    6.55873   10.91877   14.24036   15.94222   23.16106   25.82749   28.58782
  31.85475   32.72053   38.43547   39.64923   41.91027   44.65888   45.38413   48.18099
  50.48777   51.17924   53.26052   55.39698   57.99766   58.86692   61.96725   63.24315
  65.77656   66.38244   68.48790   69.53831   70.87363   76.43090   76.46548   80.89800
  81.01063   86.01530   86.25613
 kpt#   6, nband= 35, wtk=  0.18750, kpt= -0.2500  0.2500  0.0000 (reduced coord)
   0.67773    8.55700    9.99523   16.64050   18.61594   24.27834   24.64495   25.80185
  28.17953   32.64402   34.97680   37.39418   43.03288   43.58785   48.27796   48.73396
  52.31962   52.74742   53.42321   55.59549   58.41062   60.22782   61.71588   63.07848
  65.18241   69.51171   70.14469   70.22508   77.94301   78.27235   78.95565   78.97160
  79.66546   80.80135   84.24457
 kpt#   7, nband= 35, wtk=  0.04688, kpt=  0.5000  0.5000  0.0000 (reduced coord)
   4.42012    5.70035   12.62062   12.80329   12.80329   16.12534   32.82668   34.41218
  34.41218   39.70628   39.79384   39.79384   40.39491   42.29780   47.98121   47.98121
  48.33289   48.33289   48.83590   49.35850   49.47690   49.78345   65.65534   69.56973
  72.11868   72.11868   73.85192   74.87232   75.16040   75.39411   75.39411   77.43203
  79.13452   82.19968   82.20176
 kpt#   8, nband= 35, wtk=  0.09375, kpt= -0.2500  0.5000  0.2500 (reduced coord)
   6.48692    6.48692    7.53686    8.26063   23.04213   23.04213   23.31815   25.44704
  34.64566   39.48320   41.10338   41.10338   42.21937   42.53079   42.53079   44.38038
  52.84599   52.84599   56.17467   57.67089   59.26531   59.57351   59.82954   60.27921
  60.37871   60.37871   62.85204   62.85204   75.51975   76.86503   77.33607   77.33607
  87.24280   87.24325   87.60374
 Total charge density [el/Bohr^3]
      Maximum=    3.2157E-02  at reduced coord.    0.0000    0.3333    0.6667
 Next maximum=    3.2157E-02  at reduced coord.    0.3333    0.0000    0.6667
      Minimum=    2.3589E-03  at reduced coord.    0.0000    0.0000    0.0000
 Next minimum=    4.5009E-03  at reduced coord.    0.0667    0.0000    0.0000
   Integrated=    3.0000E+00

== END DATASET(S) ==============================================================
================================================================================
  
 -outvars: echo values of variables after computation  --------
            acell      7.6520000000E+00  7.6520000000E+00  7.6520000000E+00 Bohr
              amu      2.69815390E+01
             ecut      8.00000000E+00 Hartree
           enunit           1
           etotal1    -2.1436328812E+00
            fcart1    -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-          fftalg         312
           getden1          0
           getden2          1
             iscf1          7
             iscf2         -2
           istwfk        1    0    1    0    0    0    1    0
              ixc           7
           jdtset        1    2
              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
         kptrlatt        4    0    0      0    4    0      0    0    4
          kptrlen      2.16431244E+01
P           mkmem           8
            natom           1
            nband1          6
            nband2         35
           nbdbuf1          0
           nbdbuf2          5
           ndtset           2
            ngfft          15      15      15
             nkpt           8
            nstep          50
             nsym          48
           ntypat           1
              occ      1.999341  0.000167  0.000167  0.000167  0.000076  0.000076
                       1.997736  0.135404  0.000655  0.000655  0.000053  0.000039
                       1.922542  1.914140  0.000509  0.000509  0.000389  0.000389
                       1.996596  0.007688  0.007688  0.007026  0.004350  0.000673
                       1.944855  1.213141  0.117750  0.010832  0.003113  0.000015
                       1.982936  0.523929  0.219584  0.001864  0.000437  0.000007
                       1.762592  1.486838  0.035186  0.030834  0.030834  0.002721
                       1.238182  1.238182  0.857967  0.612396  0.000017  0.000017
           occopt           3
           prtvol           5
            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         225
           strten1    -1.5066905508E-04 -1.5066905508E-04 -1.5066905508E-04
                       0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
           symrel      1  0  0   0  1  0   0  0  1      -1  0  0   0 -1  0   0  0 -1
                       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
           toldfe1     1.00000000E-08 Hartree
           toldfe2     0.00000000E+00 Hartree
           tolwfr1     0.00000000E+00
           tolwfr2     1.00000000E-10
           tsmear      5.00000000E-02 Hartree
            typat      1
              wtk        0.01563    0.12500    0.06250    0.09375    0.37500    0.18750
                         0.04688    0.09375
            znucl       13.00000

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


- 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 https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm. 
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] 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.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm. 
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- 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
- 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 https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- And optionally:
-
- [5] A brief introduction to the ABINIT software package.
- Z. Kristallogr. 220, 558-562 (2005).
- 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.
- 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 https://www.abinit.org/sites/default/files/zfk_0505-06_558-562.pdf.
- Note that it should not redistributed (Copyright by Oldenburg Wissenschaftverlag,
- the licence allows the authors to put it on the Web).
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2005
-
- Proc.   0 individual time (sec): cpu=          1.4  wall=          8.2

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

 Calculation completed.
.Delivered   0 WARNINGs and   2 COMMENTs to log file.
+Overall time at end (sec) : cpu=          1.4  wall=          8.2
