  ABINIT 9.4.0
  
 DeprecationWarning: 

     The files file has been deprecated in Abinit9 and will be removed in Abinit10.
     Use the syntax `abinit t01.abi` where t01.abi is an input with pseudopotentials e.g.

            pseudos = "al.psp8, as.psp8"


  Give name for formatted input file: 
GaAs.in
  Give name for formatted output file:
GaAs.out
  Give root name for generic input files:
input_data/idat
  Give root name for generic output files:
out_data/odat
  Give root name for generic temporary files:
tmp_data/tmp

--- !COMMENT
src_file: m_dtfil.F90
src_line: 1476
message: |
    Output file: GaAs.out already exists.
...


--- !COMMENT
src_file: m_dtfil.F90
src_line: 1500
message: |
    Renaming old: GaAs.out to: GaAs.out0005
...


.Version 9.4.0 of ABINIT 
.(MPI version, prepared for a x86_64_darwin20.1.0_gnu10.2 computer) 

.Copyright (C) 1998-2021 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 : Wed  7 Apr 2021.
- ( at 01h14 )
  

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

 === Build Information === 
  Version       : 9.4.0
  Build target  : x86_64_darwin20.1.0_gnu10.2
  Build date    : 20210305

 === Compiler Suite === 
  C compiler       : llvm12.0
  C++ compiler     : llvm12.0
  Fortran compiler : gnu10.2
  CFLAGS           : -g -O2 -mtune=native -mcpu=native
  CXXFLAGS         : -g -O2 -mtune=native -mcpu=native
  FCFLAGS          : -g -ffree-line-length-none -fallow-argument-mismatch  -fopenmp   -I ...
  FC_LDFLAGS       : 

 === Optimizations === 
  Debug level        : basic
  Optimization level : standard
  Architecture       : unknown_unknown

 === Multicore === 
  Parallel build : /usr/local/
  Parallel I/O   : yes
  openMP support : yes
  GPU support    : 

 === Connectors / Fallbacks === 
  LINALG flavor  : openblas
  FFT flavor     : goedecker
  HDF5           : yes
  NetCDF         : yes
  NetCDF Fortran : yes
  LibXC          : yes
  Wannier90      : no

 === Experimental features === 
  Exports             : 
  GW double-precision : 

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


 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 Default optimizations:
   -O2 -mtune=native -march=native


 Optimizations for 43_ptgroups:
   -O0


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


 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 CPP options activated during the build:

                   CC_LLVM                  CXX_LLVM                    FC_GNU
 
 HAVE_FC_ALLOCATABLE_DT...             HAVE_FC_ASYNC         HAVE_FC_BACKTRACE
 
  HAVE_FC_COMMAND_ARGUMENT      HAVE_FC_COMMAND_LINE        HAVE_FC_CONTIGUOUS
 
           HAVE_FC_CPUTIME              HAVE_FC_EXIT             HAVE_FC_FLUSH
 
             HAVE_FC_GAMMA            HAVE_FC_GETENV   HAVE_FC_IEEE_ARITHMETIC
 
   HAVE_FC_IEEE_EXCEPTIONS          HAVE_FC_INT_QUAD             HAVE_FC_IOMSG
 
     HAVE_FC_ISO_C_BINDING  HAVE_FC_ISO_FORTRAN_2008        HAVE_FC_LONG_LINES
 
        HAVE_FC_MOVE_ALLOC  HAVE_FC_ON_THE_FLY_SHAPE           HAVE_FC_PRIVATE
 
         HAVE_FC_PROTECTED           HAVE_FC_SHIFTLR         HAVE_FC_STREAM_IO
 
            HAVE_FC_SYSTEM          HAVE_FORTRAN2003                 HAVE_HDF5
 
        HAVE_LIBPAW_ABINIT      HAVE_LIBTETRA_ABINIT                HAVE_LIBXC
 
                  HAVE_MPI                 HAVE_MPI2       HAVE_MPI_IALLGATHER
 
       HAVE_MPI_IALLREDUCE        HAVE_MPI_IALLTOALL       HAVE_MPI_IALLTOALLV
 
           HAVE_MPI_IBCAST         HAVE_MPI_IGATHERV        HAVE_MPI_INTEGER16
 
               HAVE_MPI_IO HAVE_MPI_TYPE_CREATE_S...               HAVE_NETCDF
 
       HAVE_NETCDF_FORTRAN         HAVE_OMP_COLLAPSE               HAVE_OPENMP
 
         HAVE_TIMER_ABINIT                                                      
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

- input  file    -> GaAs.in
- output file    -> GaAs.out
- root for input  files -> input_data/idat
- root for output files -> out_data/odat

-instrng: 137 lines of input have been read from file GaAs.in


 Please give name of formatted atomic psp file (and finish with a newline character)
 For atom type 1, psp file is ../../../Data/Pseudos/31-Ga.pspnc

 Please give name of formatted atomic psp file (and finish with a newline character)
 For atom type 2, psp file is ../../../Data/Pseudos/33-As.pspnc
  read the values zionpsp=  3.0 , pspcod=   1 , lmax=   1
  read the values zionpsp=  5.0 , pspcod=   1 , lmax=   1

 inpspheads: deduce mpsang = 2, n1xccc = 2501.

======================================================= 
 invars1m : enter jdtset= 0

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

 symlatt: the Bravais lattice is cF (face-centered cubic)

 symlatt: the Bravais lattice is cF (face-centered cubic)
 symspgr: spgroup= 216  F-4 3 m   (=Td^2)
 symspgr: optical characteristics = isotropic
 inkpts: Sum of 4 k point weights is    1.000000
 invars2: take the default value of fband=  1.25000000E-01
 inkpts: Sum of 4 k point weights is    1.000000
 For input ecut=  5.000000E+00 best grid ngfft=      16      16      16
       max ecut=  5.534102E+00

 ==== FFT mesh ====
  FFT mesh divisions ........................    16   16   16
  Augmented FFT divisions ...................    17   17   16
  FFT algorithm .............................   112
  FFT cache size ............................    16
 getmpw: optimal value of mpw= 164

 Symmetries : space group F-4 3 m (#216); Bravais cF (face-center cubic)

 getdim_nloc : deduce lmnmax  =   3, lnmax  =   1,
                      lmnmaxso=   3, lnmaxso=   1.
memory: analysis of memory needs
================================================================================
 Values of the parameters that define the memory need of the present run
     intxc =       0    ionmov =       0      iscf =       7    lmnmax =       1
     lnmax =       1     mgfft =      16  mpssoang =       2    mqgrid =    3001
     natom =       2  nloc_mem =       1    nspden =       1   nspinor =       1
    nsppol =       1      nsym =      24    n1xccc =    2501    ntypat =       2
    occopt =       1   xclevel =       1
-    mband =           5        mffmem =           1         mkmem =           4
       mpw =         164          nfft =        4096          nkpt =           4
================================================================================
P This job should need less than                       1.930 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
_ WF disk file :      0.052 Mbytes ; DEN or POT disk file :      0.033 Mbytes.
================================================================================

 Biggest array : f_fftgr(disk), with      0.5020 MBytes.
 memana : allocated an array of      0.502 Mbytes, for testing purposes.
 memana: allocated       1.930Mbytes, for testing purposes. 
 The job will continue.
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values                                      
-   iomode0 =  0 , fftalg0 =112 , wfoptalg0 =  0
-
- outvars: echo of global parameters not present in the input file              
-  max_nthreads =   20
-
 -outvars: echo values of preprocessed input variables --------
 
 These variables are accessible in NetCDF format (out_data/odat_OUT.nc)

            acell      1.0000000000E+00  1.0000000000E+00  1.0000000000E+00 Bohr
              amu      6.97230000E+01  7.49215900E+01
             ecut      5.00000000E+00 Hartree
-          fftalg         112
              kpt      2.50000000E-01  2.50000000E-01  2.50000000E-01
                       2.50000000E-01  2.50000000E-01  7.50000000E-01
                       2.50000000E-01  7.50000000E-01  7.50000000E-01
                       7.50000000E-01  7.50000000E-01  7.50000000E-01
           kptopt           0
P           mkmem           4
            natom           2
            nband           5
            ngfft          16      16      16
             nkpt           4
             nsym          24
           ntypat           2
              occ      2.000000  2.000000  2.000000  2.000000  0.000000
           prtvxc           1
            rprim      0.0000000000E+00  5.3417833228E+00  5.3417833228E+00
                       5.3417833228E+00  0.0000000000E+00  5.3417833228E+00
                       5.3417833228E+00  5.3417833228E+00  0.0000000000E+00
          spgroup         216
           symrel      1  0  0   0  1  0   0  0  1       1  0 -1   0  1 -1   0  0 -1
                       0  1 -1   0  0 -1   1  0 -1      -1  1  0  -1  0  0  -1  0  1
                       0 -1  0   0 -1  1   1 -1  0      -1  0  0  -1  0  1  -1  1  0
                       0  1  0   1  0  0   0  0  1       0  1 -1   1  0 -1   0  0 -1
                      -1  0  0  -1  1  0  -1  0  1       0  0 -1   0  1 -1   1  0 -1
                       0 -1  1   0 -1  0   1 -1  0      -1  0  1  -1  0  0  -1  1  0
                       0  1  0   0  0  1   1  0  0      -1  1  0  -1  0  1  -1  0  0
                       1  0 -1   0  0 -1   0  1 -1       1 -1  0   0 -1  0   0 -1  1
                       0  0  1   0  1  0   1  0  0      -1  0  1  -1  1  0  -1  0  0
                       0 -1  0   1 -1  0   0 -1  1       0  0 -1   1  0 -1   0  1 -1
                       1  0  0   0  0  1   0  1  0       1 -1  0   0 -1  1   0 -1  0
                       0 -1  1   1 -1  0   0 -1  0       0  0  1   1  0  0   0  1  0
           tolvrs      1.00000000E-10
            typat      1  2
              wtk        0.12500    0.37500    0.37500    0.12500
           xangst      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       1.4133749938E+00  1.4133749938E+00  1.4133749938E+00
            xcart      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       2.6708916614E+00  2.6708916614E+00  2.6708916614E+00
             xred      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       2.5000000000E-01  2.5000000000E-01  2.5000000000E-01
            znucl       31.00000   33.00000

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

 chkinp: Checking input parameters for consistency.
 DATA TYPE INFORMATION: 
 REAL:      Data type name: REAL(DP) 
            Kind value:      8
            Precision:      15
            Smallest nonnegligible quantity relative to 1: 0.22204460E-015
            Smallest positive number:                      0.22250739E-307
            Largest representable number:                  0.17976931E+309
 INTEGER:   Data type name: INTEGER(default) 
            Kind value: 4
            Bit size:   32
            Largest representable number: 2147483647
 LOGICAL:   Data type name: LOGICAL 
            Kind value: 4
 CHARACTER: Data type name: CHARACTER             Kind value: 1

  ==== OpenMP parallelism is ON ====
- Max_threads:       20
- Num_threads:       20
- Num_procs:         20
- Dynamic:           F
- Nested:            F
 
  ==== Using MPI-2 specifications ==== 
  MPI-IO support is ON
  xmpi_tag_ub ................   2147483647
  xmpi_bsize_ch ..............            1
  xmpi_bsize_int .............            4
  xmpi_bsize_sp ..............            4
  xmpi_bsize_dp ..............            8
  xmpi_bsize_spc .............            8
  xmpi_bsize_dpc .............           16
  xmpio_bsize_frm ............            4
  xmpi_address_kind ..........            8
  xmpi_offset_kind ...........            8
  MPI_WTICK ..................    9.9999999999999995E-007

================================================================================
== DATASET  1 ==================================================================
-   mpi_nproc: 1, omp_nthreads: 20 (-1 if OMP is not activated)


--- !COMMENT
src_file: m_xgScalapack.F90
src_line: 236
message: |
    xgScalapack in auto mode
...


 getdim_nloc : deduce lmnmax  =   3, lnmax  =   1,
                      lmnmaxso=   3, lnmaxso=   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)

 Unit cell volume ucvol=  3.0485183E+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=  16  16  16
         ecut(hartree)=      5.000   => boxcut(ratio)=   2.10411
- pspini: atom type   1  psp file is ../../../Data/Pseudos/31-Ga.pspnc
- pspatm: opening atomic psp file    ../../../Data/Pseudos/31-Ga.pspnc
-  Troullier-Martins psp for element  Ga        Thu Oct 27 17:36:43 EDT 1994
- 31.00000   3.00000    940714                znucl, zion, pspdat
    1    1    1    0      2001   0.00000      pspcod,pspxc,lmax,lloc,mmax,r2well
    0   6.570  15.885    0   1.9956558        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2, epsatm
    1   2.122   7.249    1   1.9956558        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2, epsatm
    2.57649862033350    0.14924926558032    2.22766011456380   rchrg,fchrg,qchrg
  pspatm : epsatm=   27.06235248
         --- l  ekb(1:nproj) -->
             1    2.537532
 pspatm: atomic psp has been read  and splines computed

- pspini: atom type   2  psp file is ../../../Data/Pseudos/33-As.pspnc
- pspatm: opening atomic psp file    ../../../Data/Pseudos/33-As.pspnc
-  Troullier-Martins psp for element  As        Thu Oct 27 17:37:14 EDT 1994
- 33.00000   5.00000    940714                znucl, zion, pspdat
    1    1    1    1      2001   0.00000      pspcod,pspxc,lmax,lloc,mmax,r2well
    0   4.772  10.829    1   2.5306160        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2, epsatm
    1   2.745   5.580    0   2.5306160        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2, epsatm
    2.05731715564010    0.36322996461007    2.76014815959125   rchrg,fchrg,qchrg
  pspatm : epsatm=   27.20579911
         --- l  ekb(1:nproj) -->
             0    0.838751
 pspatm: atomic psp has been read  and splines computed

   4.34145213E+02                                ecore*ucvol(ha*bohr**3)
 ==== Info on pseudopotentials ====
  Norm-conserving pseudopotentials
  Number of pseudopotentials ..    2
  Number of types of atoms   ..    2
  Scalar calculation (no spin-orbit term)
  Nonlocal part applied using Legendre polynomials
  Max number of non-local projectors over l and type   1
  Highest angular momentum +1 .......   2
  Max number of (l,n)   components ..   1
  Max number of (l,m,n) components ..   1

 Pseudo-Core Charge Info: 
   Number of radial points for pseudo-core charge .. 2501
   XC core-correction treatment (optnlxccc) ........    1
   Radius for pseudo-core charge for each type ..... 

  - Atom type    1 has pseudo-core radius ..  7.7295
  - Atom type    2 has pseudo-core radius ..  6.1720

 Info on the Q-grid used for form factors in spline form: 
   Number of q-points for radial functions ffspl ..   3001
   Number of q-points for vlspl ...................   3001
   vloc is computed in Reciprocal Space
   model core charge treated in real-space

  XC functional for type 1 is 1
  Pseudo valence available: no
  XC functional for type 2 is 1
  Pseudo valence available: no

 symatm: atom number 1 is reached starting at atom
   1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 symatm: atom number 2 is reached starting at atom
   2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
 wfconv:     5 bands initialized randomly with npw=   162, for ikpt=     1
 wfconv:     5 bands initialized randomly with npw=   164, for ikpt=     2
 wfconv:     5 bands initialized randomly with npw=   164, for ikpt=     3
 wfconv:     5 bands initialized randomly with npw=   162, for ikpt=     4
_setup2: Arith. and geom. avg. npw (full set) are     163.500     163.498
 initro: for itypat=  1, take decay length=      1.1500,
 initro: indeed, coreel=     28.0000, nval=  3 and densty=  0.0000E+00.
 initro: for itypat=  2, take decay length=      1.0000,
 initro: indeed, coreel=     28.0000, nval=  5 and densty=  0.0000E+00.

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

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  16  16  16
         ecut(hartree)=      5.000   => boxcut(ratio)=   2.10411

 1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL

 1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL

 1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL

 ITER STEP NUMBER     1
 Max number of non-self-consistent loops: 2
 Total charge density [el/Bohr^3]
      Maximum=    9.6919E-02  at reduced coord.    0.1875    0.1875    0.5000
      Minimum=    1.8769E-03  at reduced coord.    0.7500    0.7500    0.7500
   Integrated=    8.0000E+00

 1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL
 ETOT  1  -10.712468320358    -1.071E+01 2.542E-03 3.543E+00
 scprqt: <Vxc>= -3.4864761E-01 hartree

 Simple mixing update:
  residual square of the potential:    1.3803844021559928
{SCF_istep: 1 , Vnl|psi>: 200 , wall_time: '  0.21 [s] '} <<< TIME

 ITER STEP NUMBER     2
 Max number of non-self-consistent loops: 2
 Total charge density [el/Bohr^3]
      Maximum=    9.0520E-02  at reduced coord.    0.1875    0.1875    0.5000
      Minimum=    2.1500E-03  at reduced coord.    0.7500    0.7500    0.7500
   Integrated=    8.0000E+00
 ETOT  2  -10.719957870165    -7.490E-03 6.519E-08 1.136E-01
 scprqt: <Vxc>= -3.5052836E-01 hartree

 Pulay update with  1 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=  0.941      0.589E-01
{SCF_istep: 2 , Vnl|psi>: 200 , wall_time: '  0.20 [s] '} <<< TIME

 ITER STEP NUMBER     3
 Total charge density [el/Bohr^3]
      Maximum=    9.1192E-02  at reduced coord.    0.1875    0.1875    0.5000
      Minimum=    2.1646E-03  at reduced coord.    0.7500    0.7500    0.7500
   Integrated=    8.0000E+00
 ETOT  3  -10.720186485910    -2.286E-04 8.996E-06 1.003E-02
 scprqt: <Vxc>= -3.5038753E-01 hartree

 Pulay update with  2 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   1.01      0.284E-01 -0.406E-01
{SCF_istep: 3 , Vnl|psi>: 96 , wall_time: '  0.10 [s] '} <<< TIME

 ITER STEP NUMBER     4
 Total charge density [el/Bohr^3]
      Maximum=    9.0991E-02  at reduced coord.    0.1875    0.1875    0.5000
      Minimum=    2.1877E-03  at reduced coord.    0.7500    0.7500    0.7500
   Integrated=    8.0000E+00
 ETOT  4  -10.720201047981    -1.456E-05 3.258E-07 3.084E-04
 scprqt: <Vxc>= -3.5047932E-01 hartree

 Pulay update with  3 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   1.36     -0.352     -0.239E-01  0.114E-01
{SCF_istep: 4 , Vnl|psi>: 96 , wall_time: '  0.10 [s] '} <<< TIME

 ITER STEP NUMBER     5
 Total charge density [el/Bohr^3]
      Maximum=    9.0981E-02  at reduced coord.    0.1875    0.1875    0.5000
      Minimum=    2.1943E-03  at reduced coord.    0.7500    0.7500    0.7500
   Integrated=    8.0000E+00
 ETOT  5  -10.720201255846    -2.079E-07 5.958E-09 3.052E-06
 scprqt: <Vxc>= -3.5049945E-01 hartree

 Pulay update with  4 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   1.20     -0.256      0.529E-01  0.282E-02 -0.158E-02
{SCF_istep: 5 , Vnl|psi>: 90 , wall_time: '  0.10 [s] '} <<< TIME

 ITER STEP NUMBER     6
 Total charge density [el/Bohr^3]
      Maximum=    9.0980E-02  at reduced coord.    0.1875    0.1875    0.5000
      Minimum=    2.1950E-03  at reduced coord.    0.7500    0.7500    0.7500
   Integrated=    8.0000E+00
 ETOT  6  -10.720201258768    -2.922E-09 9.705E-11 3.399E-08
 scprqt: <Vxc>= -3.5050153E-01 hartree

 Pulay update with  5 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   1.33     -0.391      0.755E-01 -0.153E-01 -0.814E-03
{SCF_istep: 6 , Vnl|psi>: 94 , wall_time: '  0.10 [s] '} <<< TIME

 ITER STEP NUMBER     7
 Total charge density [el/Bohr^3]
      Maximum=    9.0980E-02  at reduced coord.    0.1875    0.1875    0.5000
      Minimum=    2.1950E-03  at reduced coord.    0.7500    0.7500    0.7500
   Integrated=    8.0000E+00
 ETOT  7  -10.720201258786    -1.773E-11 6.383E-13 1.686E-09
 scprqt: <Vxc>= -3.5050156E-01 hartree

 Pulay update with  6 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   1.39     -0.466      0.904E-01 -0.152E-01  0.288E-02
{SCF_istep: 7 , Vnl|psi>: 94 , wall_time: '  0.10 [s] '} <<< TIME

 ITER STEP NUMBER     8
 Total charge density [el/Bohr^3]
      Maximum=    9.0980E-02  at reduced coord.    0.1875    0.1875    0.5000
      Minimum=    2.1951E-03  at reduced coord.    0.7500    0.7500    0.7500
   Integrated=    8.0000E+00
 ETOT  8  -10.720201258787    -1.378E-12 5.590E-14 8.328E-12
 scprqt: <Vxc>= -3.5050155E-01 hartree

 At SCF step    8       vres2   =  8.33E-12 < tolvrs=  1.00E-10 =>converged.
 
 -------------------------------------------------------------------------------------------------
 Ekinetic   = :     2.960309E+00 Ha ,    8.055410E+01 eV
 Evext_l    = :    -2.760843E+00 Ha ,   -7.512635E+01 eV
 Evext_nl   = :     1.405399E-01 Ha ,    3.824284E+00 eV
 Epsp_core  = :     1.424119E+00 Ha ,    3.875224E+01 eV
 Ehartree   = :     8.082154E-01 Ha ,    2.199266E+01 eV
 Exc_ks     = :    -4.871038E+00 Ha ,   -1.325477E+02 eV
 Enn        = :    -8.421504E+00 Ha ,   -2.291608E+02 eV
 -------------------------------------------------------------------------------------------------
 Etot       = :    -1.072020E+01 Ha ,   -2.917115E+02 eV
 -------------------------------------------------------------------------------------------------

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  3.55763868E-04  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  3.55763868E-04  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  3.55763868E-04  sigma(2 1)=  0.00000000E+00


 fftdatar_write: About to write data to: out_data/odat_DEN with iomode: IO_MODE_FORTRAN
 IO operation completed. cpu:  0.00 [s] , wall:  0.00 [s] <<< TIME
- Creating netcdf file WITHOUT MPI-IO support: out_data/odat_GSR.nc

 fftdatar_write: About to write data to: out_data/odat_VXC with iomode: IO_MODE_FORTRAN
 IO operation completed. cpu:  0.00 [s] , wall:  0.00 [s] <<< TIME
 Integrated electronic density in atomic spheres:
 ------------------------------------------------
 Atom  Sphere_radius  Integrated_density
    1        2.00000          0.97847924
    2        2.00000          2.33542112
================================================================================

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


 === Gap info ===
  >>>> For spin  1
   Minimum direct gap =   2.1065 [eV], located at k-point      :   0.7500  0.7500  0.7500
   Fundamental gap    =   2.1065 [eV], Top of valence bands at :   0.7500  0.7500  0.7500
                                       Bottom of conduction at :   0.7500  0.7500  0.7500
 Mean square residual over all n,k,spin=   14.809E-15; max=  55.899E-15
   0.2500  0.2500  0.2500    1  1.99357E-14 kpt; spin; max resid(k); each band:
   1.66E-14  1.46E-14  9.28E-17  1.21E-16  1.99E-14
   0.2500  0.2500  0.7500    1  5.57910E-14 kpt; spin; max resid(k); each band:
   6.74E-15  1.19E-14  2.15E-14  6.64E-16  5.58E-14
   0.2500  0.7500  0.7500    1  5.58994E-14 kpt; spin; max resid(k); each band:
   6.74E-15  1.19E-14  2.15E-14  6.65E-16  5.59E-14
   0.7500  0.7500  0.7500    1  1.99358E-14 kpt; spin; max resid(k); each band:
   1.66E-14  1.46E-14  2.77E-16  1.16E-16  1.99E-14

   outwf: writing wavefunctions to: out_data/odat_WFK with iomode: IO_MODE_FORTRAN_MASTER
 WFK output completed. cpu:  0.00 [s] , wall:  0.00 [s] <<< TIME
 prteigrs : about to open file out_data/odat_EIG
 Fermi (or HOMO) energy (hartree) =  -0.03357   Average Vxc (hartree)=  -0.35050
 Eigenvalues (hartree) for nkpt=   4  k points:
 kpt#   1, nband=  5, wtk=  0.12500, kpt=  0.2500  0.2500  0.2500 (reduced coord)
  -0.44472   -0.15837   -0.03357   -0.03357    0.04384
 kpt#   2, nband=  5, wtk=  0.37500, kpt=  0.2500  0.2500  0.7500 (reduced coord)
  -0.39894   -0.23293   -0.12338   -0.07827    0.06205
 kpt#   3, nband=  5, wtk=  0.37500, kpt=  0.2500  0.7500  0.7500 (reduced coord)
  -0.39894   -0.23293   -0.12338   -0.07827    0.06205
 kpt#   4, nband=  5, wtk=  0.12500, kpt=  0.7500  0.7500  0.7500 (reduced coord)
  -0.44472   -0.15837   -0.03357   -0.03357    0.04384
 Total charge density [el/Bohr^3]
      Maximum=    9.0980E-02  at reduced coord.    0.1875    0.1875    0.5000
 Next maximum=    9.0980E-02  at reduced coord.    0.1250    0.1875    0.5000
      Minimum=    2.1951E-03  at reduced coord.    0.7500    0.7500    0.7500
 Next minimum=    2.4322E-03  at reduced coord.    0.7500    0.7500    0.6875
   Integrated=    8.0000E+00

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  3.55763868E-04  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  3.55763868E-04  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  3.55763868E-04  sigma(2 1)=  0.00000000E+00

-Cartesian components of stress tensor (GPa)         [Pressure= -1.0467E+01 GPa]
- sigma(1 1)=  1.04669326E+01  sigma(3 2)=  0.00000000E+00
- sigma(2 2)=  1.04669326E+01  sigma(3 1)=  0.00000000E+00
- sigma(3 3)=  1.04669326E+01  sigma(2 1)=  0.00000000E+00

== END DATASET(S) ==============================================================
================================================================================
  
 -outvars: echo values of variables after computation  --------
 
 These variables are accessible in NetCDF format (out_data/odat_OUT.nc)

            acell      1.0000000000E+00  1.0000000000E+00  1.0000000000E+00 Bohr
              amu      6.97230000E+01  7.49215900E+01
             ecut      5.00000000E+00 Hartree
           etotal     -1.0720201259E+01
            fcart      7.3838721786E-32  7.3838721786E-32 -7.3838721786E-32
                      -7.3838721786E-32 -7.3838721786E-32  7.3838721786E-32
-          fftalg         112
              kpt      2.50000000E-01  2.50000000E-01  2.50000000E-01
                       2.50000000E-01  2.50000000E-01  7.50000000E-01
                       2.50000000E-01  7.50000000E-01  7.50000000E-01
                       7.50000000E-01  7.50000000E-01  7.50000000E-01
           kptopt           0
P           mkmem           4
            natom           2
            nband           5
            ngfft          16      16      16
             nkpt           4
             nsym          24
           ntypat           2
              occ      2.000000  2.000000  2.000000  2.000000  0.000000
           prtvxc           1
            rprim      0.0000000000E+00  5.3417833228E+00  5.3417833228E+00
                       5.3417833228E+00  0.0000000000E+00  5.3417833228E+00
                       5.3417833228E+00  5.3417833228E+00  0.0000000000E+00
          spgroup         216
           strten      3.5576386837E-04  3.5576386837E-04  3.5576386837E-04
                       0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
           symrel      1  0  0   0  1  0   0  0  1       1  0 -1   0  1 -1   0  0 -1
                       0  1 -1   0  0 -1   1  0 -1      -1  1  0  -1  0  0  -1  0  1
                       0 -1  0   0 -1  1   1 -1  0      -1  0  0  -1  0  1  -1  1  0
                       0  1  0   1  0  0   0  0  1       0  1 -1   1  0 -1   0  0 -1
                      -1  0  0  -1  1  0  -1  0  1       0  0 -1   0  1 -1   1  0 -1
                       0 -1  1   0 -1  0   1 -1  0      -1  0  1  -1  0  0  -1  1  0
                       0  1  0   0  0  1   1  0  0      -1  1  0  -1  0  1  -1  0  0
                       1  0 -1   0  0 -1   0  1 -1       1 -1  0   0 -1  0   0 -1  1
                       0  0  1   0  1  0   1  0  0      -1  0  1  -1  1  0  -1  0  0
                       0 -1  0   1 -1  0   0 -1  1       0  0 -1   1  0 -1   0  1 -1
                       1  0  0   0  0  1   0  1  0       1 -1  0   0 -1  1   0 -1  0
                       0 -1  1   1 -1  0   0 -1  0       0  0  1   1  0  0   0  1  0
           tolvrs      1.00000000E-10
            typat      1  2
              wtk        0.12500    0.37500    0.37500    0.12500
           xangst      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       1.4133749938E+00  1.4133749938E+00  1.4133749938E+00
            xcart      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       2.6708916614E+00  2.6708916614E+00  2.6708916614E+00
             xred      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       2.5000000000E-01  2.5000000000E-01  2.5000000000E-01
            znucl       31.00000   33.00000

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

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

 Suggested references for the acknowledgment of ABINIT usage.

 The users of ABINIT have little formal obligations with respect to the ABINIT group
 (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
 However, it is common practice in the scientific literature,
 to acknowledge the efforts of people that have made the research possible.
 In this spirit, please find below suggested citations of work written by ABINIT developers,
 corresponding to implementations inside of ABINIT that you have used in the present run.
 Note also that it will be of great value to readers of publications presenting these results,
 to read papers enabling them to understand the theoretical formalism and details
 of the ABINIT implementation.
 For information on why they are suggested, see also 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] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin, 
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys 
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [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
-
- And optionally:
-
- [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
 Proc.   0 individual time (sec): cpu=          3.3  wall=          1.3

 Calculation completed.
.Delivered   0 WARNINGs and   3 COMMENTs to log file.

--- !FinalSummary
program: abinit
version: 9.4.0
start_datetime: Wed Apr 07 01:14:04 2021
end_datetime: Wed Apr 07 01:14:05 2021
overall_cpu_time:           3.3
overall_wall_time:           1.3
exit_requested_by_user: no 
timelimit: 0
pseudos: 
    Ga  : f0d760aad874ea3f64d5f4b40adef9bd
    As  : 56f075499613b4e8e69cc77bd15edc6d
usepaw: 0
mpi_procs: 1
omp_threads: 20
num_warnings: 0
num_comments: 3
...
