  ABINIT 8.0.8
  
  Give name for formatted input file: 
./H2.in
  Give name for formatted output file:
H2.out
  Give root name for generic input files:
H2_i
  Give root name for generic output files:
H2_o
  Give root name for generic temporary files:
H2

.Version 8.0.8 of ABINIT 
.(sequential version, prepared for a x86_64_linux_gnu4.9 computer) 

.Copyright (C) 1998-2016 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 25 Aug 2016.
- ( at 15h46 )
  

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

 === Build Information === 
  Version       : 8.0.8
  Build target  : x86_64_linux_gnu4.9
  Build date    : 20160825

 === Compiler Suite === 
  C compiler       : gnu4.9
  C++ compiler     : gnu4.9
  Fortran compiler : gnu4.9
  CFLAGS           :  -g -O2 -mtune=native -march=native
  CXXFLAGS         :  -g -O2 -mtune=native -march=native
  FCFLAGS          :  -g -ffree-line-length-none
  FC_LDFLAGS       : 

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

 === Multicore === 
  Parallel build : no
  Parallel I/O   : no
  openMP support : no
  GPU support    : no

 === Connectors / Fallbacks === 
  Connectors on : yes
  Fallbacks on  : yes
  DFT flavor    : libxc-fallback
  FFT flavor    : none
  LINALG flavor : netlib
  MATH flavor   : none
  TIMER flavor  : abinit
  TRIO flavor   : none

 === Experimental features === 
  Bindings            : @enable_bindings@
  Exports             : no
  GW double-precision : no

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


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


 Optimizations for 20_datashare:
   -O0


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


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

                    CC_GNU                   CXX_GNU            HAVE_DFT_LIBXC
 
 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_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_PRIVATE
 
         HAVE_FC_PROTECTED         HAVE_FC_STREAM_IO            HAVE_FC_SYSTEM
 
        HAVE_LIBPAW_ABINIT      HAVE_LIBTETRA_ABINIT               HAVE_LINALG
 
        HAVE_LINALG_SERIAL                HAVE_NUMPY             HAVE_OS_LINUX
 
                HAVE_TIMER         HAVE_TIMER_ABINIT         HAVE_TIMER_SERIAL
 
              USE_MACROAVE                                                      
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

- input  file    -> ./H2.in
- output file    -> H2.out
- root for input  files -> H2_i
- root for output files -> H2_o

-instrng: 91 lines of input have been read from file ./H2.in

  status : statnu, output_rate, shift_rate=           1           0           1
 level,routine=           3 init istatr   
 active(level)=           1
 counter,actual_counter(level,1:2)=           0           0           0
 List of active levels :
  Active level number=           3

 Please give name of formatted atomic psp file
 iofn2 : for atom type 1, psp file is ./01h.pspgth
  read the values zionpsp=  1.0 , pspcod=   2 , lmax=   0

 inpspheads: deduce mpsang = 1, n1xccc = 0.

 invars1m : enter jdtset= 1
 invars1 : treat image number: 1

 symlatt : the Bravais lattice is cP (primitive cubic)
  xcart  is defined in input file
 ingeo : takes atomic coordinates from input array xcart

 symlatt : the Bravais lattice is cP (primitive cubic)

 symlatt : the Bravais lattice is cP (primitive cubic)

--- !COMMENT
src_file: symbrav.F90
src_line: 201
message: |
    The Bravais lattice determined only from the primitive
    vectors, bravais(1)=  7, is more symmetric
    than the real one, iholohedry=  4, obtained by taking into
    account the atomic positions. Start deforming the primitive vector set.
...


 symlatt : the Bravais lattice is tP (primitive tetragonal)
 symspgr : spgroup= 123  P4/m m m   (=D4h^1)
 ingeo : angdeg(1:3)=   90.00000000   90.00000000   90.00000000
 inkpts: Sum of    1 k point weights is    1.000000

 invars1m : enter jdtset= 2
 invars1 : treat image number: 1

 symlatt : the Bravais lattice is cP (primitive cubic)
  xcart  is defined in input file
 ingeo : takes atomic coordinates from input array xcart

 symlatt : the Bravais lattice is cP (primitive cubic)

 symlatt : the Bravais lattice is cP (primitive cubic)
 symspgr : spgroup= 221  Pm -3 m   (=Oh^1)
 ingeo : angdeg(1:3)=   90.00000000   90.00000000   90.00000000
 inkpts: Sum of    1 k point weights is    1.000000
 inkpts: Sum of    1 k point weights is    1.000000
 
 invars2 : Printing the k point grid (values of kptns - max 100 of them)
 nkpt=       1
     ikpt istwfk    wtk       --------- reduced coordinates ---------  --------- cartesian coordinates ---------
       1     2  1.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
 

  chkneu : enter, dtset%nelect=   2.0000000000000000     
  occopt,dtset%nsppol,dtset%nspden=           1           1           1
  maxocc,nocc,occlast=   2.0000000000000000                1   2.0000000000000000     
 chkneu : initialized the occupation numbers for occopt=    1, spin-unpolarized or antiferromagnetic case :
  2.00
 inkpts: Sum of    1 k point weights is    1.000000
 
 invars2 : Printing the k point grid (values of kptns - max 100 of them)
 nkpt=       1
     ikpt istwfk    wtk       --------- reduced coordinates ---------  --------- cartesian coordinates ---------
       1     2  1.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00  0.000000E+00
 invars2: reading occ(nband*nkpt*nsppol) explicitly
 

  chkneu : enter, dtset%nelect=   1.0000000000000000     
  occopt,dtset%nsppol,dtset%nspden=           2           2           2
mpi_setup: mkmem  undefined in the input file.Use default mkmem  = nkpt
 mpi_setup: With nkpt_me=1 and mkmem  = 1, ground state wf handled in core.
mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt
 mpi_setup: With nkpt_me=1 and mkqmem = 1, ground state wf handled in core.
mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt
 mpi_setup: With nkpt_me=1 and mk1mem = 1, ground state wf handled in core.
 For input ecut=  1.000000E+01 best grid ngfft=      30      30      30
       max ecut=  1.110330E+01

 ==== FFT mesh ====
  FFT mesh divisions ........................    30   30   30
  Augmented FFT divisions ...................    31   31   30
  FFT algorithm .............................   112
  FFT cache size ............................    16
 getmpw: optimal value of mpw= 752
mpi_setup: mkmem  undefined in the input file.Use default mkmem  = nkpt
 mpi_setup: With nkpt_me=1 and mkmem  = 1, ground state wf handled in core.
mpi_setup: mkqmem undefined in the input file.Use default mkqmem = nkpt
 mpi_setup: With nkpt_me=1 and mkqmem = 1, ground state wf handled in core.
mpi_setup: mk1mem undefined in the input file.Use default mk1mem = nkpt
 mpi_setup: With nkpt_me=1 and mk1mem = 1, ground state wf handled in core.
 For input ecut=  1.000000E+01 best grid ngfft=      30      30      30
       max ecut=  1.110330E+01

 ==== FFT mesh ====
  FFT mesh divisions ........................    30   30   30
  Augmented FFT divisions ...................    31   31   30
  FFT algorithm .............................   112
  FFT cache size ............................    16
 getmpw: optimal value of mpw= 752

 DATASET    1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)

--- !COMMENT
src_file: getdim_nloc.F90
src_line: 153
message: |
    Despite there is only a local part to pseudopotential(s),
    lmnmax and lnmax are set to 1.
...


 getdim_nloc : deduce lmnmax  =   1, lnmax  =   1,
                      lmnmaxso=   1, lnmaxso=   1.
memory : analysis of memory needs
================================================================================
 Values of the parameters that define the memory need for DATASET  1.
     intxc =       0    ionmov =       3      iscf =       7    lmnmax =       1
     lnmax =       1     mgfft =      30  mpssoang =       1    mqgrid =    3001
     natom =       2  nloc_mem =       1    nspden =       1   nspinor =       1
    nsppol =       1      nsym =      16    n1xccc =       0    ntypat =       1
    occopt =       1   xclevel =       2
-    mband =           1        mffmem =           1         mkmem =           1
       mpw =         752          nfft =       27000          nkpt =           1
================================================================================
P This job should need less than                       8.669 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
_ WF disk file :      0.013 Mbytes ; DEN or POT disk file :      0.208 Mbytes.
================================================================================

 Biggest array : f_fftgr(disk), with      3.2979 MBytes.
 memana : allocated an array of      3.298 Mbytes, for testing purposes.
 memana: allocated       8.669Mbytes, for testing purposes. 
 The job will continue.

 DATASET    2 : space group Pm -3 m (#221); Bravais cP (primitive cubic)

--- !COMMENT
src_file: getdim_nloc.F90
src_line: 153
message: |
    Despite there is only a local part to pseudopotential(s),
    lmnmax and lnmax are set to 1.
...


 getdim_nloc : deduce lmnmax  =   1, lnmax  =   1,
                      lmnmaxso=   1, lnmaxso=   1.
memory : analysis of memory needs
================================================================================
 Values of the parameters that define the memory need for DATASET  2.
     intxc =       0    ionmov =       0      iscf =       7    lmnmax =       1
     lnmax =       1     mgfft =      30  mpssoang =       1    mqgrid =    3001
     natom =       1  nloc_mem =       1    nspden =       2   nspinor =       1
    nsppol =       2      nsym =      48    n1xccc =       0    ntypat =       1
    occopt =       2   xclevel =       2
-    mband =           1        mffmem =           1         mkmem =           1
       mpw =         752          nfft =       27000          nkpt =           1
================================================================================
P This job should need less than                      14.233 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
_ WF disk file :      0.025 Mbytes ; DEN or POT disk file :      0.414 Mbytes.
================================================================================

 Biggest array : f_fftgr(disk), with      6.5938 MBytes.
 memana : allocated an array of      6.594 Mbytes, for testing purposes.
 memana: allocated      14.233Mbytes, 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 =    0
-
 -outvars: echo values of preprocessed input variables --------
            acell      1.0000000000E+01  1.0000000000E+01  1.0000000000E+01 Bohr
              amu      1.00794000E+00
        bs_loband1          0
        bs_loband2          0       0
           diemac      2.00000000E+00
             ecut      1.00000000E+01 Hartree
-          fftalg         112
           ionmov1          3
           ionmov2          0
           istwfk        2
              ixc     -101130
           jdtset        1    2
           kptopt           0
P           mkmem           1
            natom1          2
            natom2          1
            nband1          1
            nband2          1       1
           ndtset           2
            ngfft          30      30      30
             nkpt           1
           nspden1          1
           nspden2          2
           nsppol1          1
           nsppol2          2
            nstep          10
             nsym1         16
             nsym2         48
            ntime1         10
            ntime2          1
           ntypat           1
              occ1     2.000000
              occ2     1.000000
                       0.000000
           occopt1          1
           occopt2          2
        optforces           1
          spgroup1        123
          spgroup2        221
           spinat2     0.0000000000E+00  0.0000000000E+00  1.0000000000E+00
           symafm1       1    1    1    1    1    1    1    1    1    1
                         1    1    1    1    1    1
           symafm2       1    1    1    1    1    1    1    1    1    1
                         1    1    1    1    1    1    1    1    1    1
                         1    1    1    1    1    1    1    1    1    1
                         1    1    1    1    1    1    1    1    1    1
                         1    1    1    1    1    1    1    1
           symrel1     1  0  0   0  1  0   0  0  1      -1  0  0   0 -1  0   0  0 -1
                      -1  0  0   0  1  0   0  0 -1       1  0  0   0 -1  0   0  0  1
                      -1  0  0   0 -1  0   0  0  1       1  0  0   0  1  0   0  0 -1
                       1  0  0   0 -1  0   0  0 -1      -1  0  0   0  1  0   0  0  1
                       1  0  0   0  0  1   0  1  0      -1  0  0   0  0 -1   0 -1  0
                      -1  0  0   0  0  1   0 -1  0       1  0  0   0  0 -1   0  1  0
                      -1  0  0   0  0 -1   0  1  0       1  0  0   0  0  1   0 -1  0
                       1  0  0   0  0 -1   0 -1  0      -1  0  0   0  0  1   0  1  0
           symrel2     1  0  0   0  1  0   0  0  1      -1  0  0   0 -1  0   0  0 -1
                      -1  0  0   0  1  0   0  0 -1       1  0  0   0 -1  0   0  0  1
                      -1  0  0   0 -1  0   0  0  1       1  0  0   0  1  0   0  0 -1
                       1  0  0   0 -1  0   0  0 -1      -1  0  0   0  1  0   0  0  1
                       0  1  0   1  0  0   0  0  1       0 -1  0  -1  0  0   0  0 -1
                       0 -1  0   1  0  0   0  0 -1       0  1  0  -1  0  0   0  0  1
                       0 -1  0  -1  0  0   0  0  1       0  1  0   1  0  0   0  0 -1
                       0  1  0  -1  0  0   0  0 -1       0 -1  0   1  0  0   0  0  1
                       0  0  1   1  0  0   0  1  0       0  0 -1  -1  0  0   0 -1  0
                       0  0 -1   1  0  0   0 -1  0       0  0  1  -1  0  0   0  1  0
                       0  0 -1  -1  0  0   0  1  0       0  0  1   1  0  0   0 -1  0
                       0  0  1  -1  0  0   0 -1  0       0  0 -1   1  0  0   0  1  0
                       1  0  0   0  0  1   0  1  0      -1  0  0   0  0 -1   0 -1  0
                      -1  0  0   0  0  1   0 -1  0       1  0  0   0  0 -1   0  1  0
                      -1  0  0   0  0 -1   0  1  0       1  0  0   0  0  1   0 -1  0
                       1  0  0   0  0 -1   0 -1  0      -1  0  0   0  0  1   0  1  0
                       0  1  0   0  0  1   1  0  0       0 -1  0   0  0 -1  -1  0  0
                       0 -1  0   0  0  1  -1  0  0       0  1  0   0  0 -1   1  0  0
                       0 -1  0   0  0 -1   1  0  0       0  1  0   0  0  1  -1  0  0
                       0  1  0   0  0 -1  -1  0  0       0 -1  0   0  0  1   1  0  0
                       0  0  1   0  1  0   1  0  0       0  0 -1   0 -1  0  -1  0  0
                       0  0 -1   0  1  0  -1  0  0       0  0  1   0 -1  0   1  0  0
                       0  0 -1   0 -1  0   1  0  0       0  0  1   0  1  0  -1  0  0
                       0  0  1   0 -1  0  -1  0  0       0  0 -1   0  1  0   1  0  0
            tnons1     0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
            tnons2     0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
           toldfe1     0.00000000E+00 Hartree
           toldfe2     1.00000000E-06 Hartree
           toldff1     5.00000000E-05
           toldff2     0.00000000E+00
           tolmxf1     5.00000000E-04
           tolmxf2     5.00000000E-05
            typat1     1  1
            typat2     1
           xangst1    -3.7042404601E-01  0.0000000000E+00  0.0000000000E+00
                       3.7042404601E-01  0.0000000000E+00  0.0000000000E+00
           xangst2     0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
            xcart1    -7.0000000000E-01  0.0000000000E+00  0.0000000000E+00
                       7.0000000000E-01  0.0000000000E+00  0.0000000000E+00
            xcart2     0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
             xred1    -7.0000000000E-02  0.0000000000E+00  0.0000000000E+00
                       7.0000000000E-02  0.0000000000E+00  0.0000000000E+00
             xred2     0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
            znucl        1.00000

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

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

 chkinp: Checking input parameters for consistency, jdtset=   2.
 DATA TYPE INFORMATION: 
 REAL:      Data type name: REAL(DP) 
            Kind value:      8
            Precision:      15
            Smallest nonnegligible quantity relative to 1:  0.22204460E-15
            Smallest positive number:                       0.22250739-307
            Largest representable number:                   0.17976931+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 OFF ====
 
  MPI-IO support is OFF

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


--- !COMMENT
src_file: getdim_nloc.F90
src_line: 153
message: |
    Despite there is only a local part to pseudopotential(s),
    lmnmax and lnmax are set to 1.
...


 getdim_nloc : deduce lmnmax  =   1, lnmax  =   1,
                      lmnmaxso=   1, lnmaxso=   1.
Perdew, Burke & Ernzerhof
JP Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
JP Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 78, 1396(E) (1997)
Perdew, Burke & Ernzerhof
JP Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
JP Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 78, 1396(E) (1997)
 Unit cell volume ucvol=  1.0000000E+03 bohr^3
 Angles (23,13,12)=  9.00000000E+01  9.00000000E+01  9.00000000E+01 degrees

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  30  30  30
         ecut(hartree)=     10.000   => boxcut(ratio)=   2.10744
- pspini: atom type   1  psp file is ./01h.pspgth
- pspatm: opening atomic psp file    ./01h.pspgth
- Goedecker-Teter-Hutter  Wed May  8 14:27:44 EDT 1996
-  1.00000   1.00000    960508                znucl, zion, pspdat
    2    1    0    0      2001   0.00000      pspcod,pspxc,lmax,lloc,mmax,r2well

--- !WARNING
src_file: pspatm.F90
src_line: 383
message: |
    Pseudopotential file pspxc= 1,
    not equal to input ixc= -101130.
    These parameters must agree to get the same xc 
    in ABINIT code as in psp construction.
    Action: check psp design or input file.
    Assume experienced user. Execution will continue.
...

 rloc=   0.2000000
  cc1=  -4.0663326; cc2=   0.6778322; cc3=   0.0000000; cc4=   0.0000000
  rrs=   0.0000000; h1s=   0.0000000; h2s=   0.0000000
  rrp=   0.0000000; h1p=   0.0000000
-  Local part computed in reciprocal space.

 pspatm : COMMENT -
  the projectors are not normalized,
  so that the KB energies are not consistent with 
  definition in PRB44, 8503 (1991). 
  However, this does not influence the results obtained hereafter.
 pspatm: epsatm=   -0.00480358
         --- l  ekb(1:nproj) -->
 pspatm: atomic psp has been read  and splines computed

  -1.92143215E-02                                ecore*ucvol(ha*bohr**3)
 ==== Info on pseudopotentials ====
  Norm-conserving pseudopotentials
  Number of pseudopotentials ..    1
  Number of types of atoms   ..    1
  Scalar calculation (no spin-orbit term)
  Nonlocal part applied using Legendre polynomials
  Highest angular momentum +1 .......   1
  Max number of (l,n)   components ..   1
  Max number of (l,m,n) components ..   1

 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

 wfconv:     1 bands initialized randomly with npw=   752, for ikpt=     1
_setup2: Arith. and geom. avg. npw (full set) are    1503.000    1503.000
 initro: for itypat=  1, take decay length=      0.6000,
 initro: indeed, coreel=      0.0000, nval=  1 and densty=  0.0000E+00.

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

=== [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) 
================================================================================

--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------

 Cartesian coordinates (xcart) [bohr]
 -7.00000000000000E-01  0.00000000000000E+00  0.00000000000000E+00
  7.00000000000000E-01  0.00000000000000E+00  0.00000000000000E+00
 Reduced coordinates (xred)
 -7.00000000000000E-02  0.00000000000000E+00  0.00000000000000E+00
  7.00000000000000E-02  0.00000000000000E+00  0.00000000000000E+00

---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  30  30  30
         ecut(hartree)=     10.000   => boxcut(ratio)=   2.10744

--- !WARNING
src_file: mkdenpos.F90
src_line: 176
message: |
    Density went too small (lower than xc_denpos) at 38 points
    and was set to xc_denpos =   1.00E-14. Lowest was  -0.13E-13.
    Likely due to too low boxcut or too low ecut for pseudopotential core charge.
...


 ITER STEP NUMBER     1
 vtorho : nnsclo_now=2, note that nnsclo,dbl_nnsclo,istep=0 0 1
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  1.22E-02
 ene: -4.00E-01
 res:  2.66E-06
 ene: -4.02E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =0
     eigenvalues (hartree) for    1  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -4.0237E-01

--- !WARNING
src_file: vtorho.F90
src_line: 1515
message: |
    For k-point number 1,
    The minimal occupation factor is  2.000.
    An adequate monitoring of convergence requires it to be  at most 0.01_dp.
    Action: increase slightly the number of bands.
...

 Total charge density [el/Bohr^3]
      Maximum=    2.9089E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    0.0000E+00  at reduced coord.    0.5000    0.4333    0.3000
   Integrated=    2.0000E+00
 ETOT  1  -1.1300721018832    -1.130E+00 2.662E-06 1.404E+01 1.763E-02 1.763E-02
 scprqt: <Vxc>= -7.0678980E-02 hartree

Simple mixing update:
  residual square of the potential :   9.0321173237257888
 scfcv: previous iteration took 00 [s]

 ITER STEP NUMBER     2
 vtorho : nnsclo_now=2, note that nnsclo,dbl_nnsclo,istep=0 0 2
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  8.16E-06
 ene: -3.73E-01
 res:  4.59E-10
 ene: -3.73E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =0
     eigenvalues (hartree) for    1  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -3.7273E-01

--- !WARNING
src_file: vtorho.F90
src_line: 1515
message: |
    For k-point number 1,
    The minimal occupation factor is  2.000.
    An adequate monitoring of convergence requires it to be  at most 0.01_dp.
    Action: increase slightly the number of bands.
...

 Total charge density [el/Bohr^3]
      Maximum=    2.7515E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    2.6993E-08  at reduced coord.    0.1000    0.5000    0.5000
   Integrated=    2.0000E+00
 ETOT  2  -1.1319017214354    -1.830E-03 4.587E-10 1.124E+00 9.415E-03 2.705E-02
 scprqt: <Vxc>= -7.5470217E-02 hartree

 Pulay update with  1 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.05     -0.461E-01
 scfcv: previous iteration took 00 [s]

 ITER STEP NUMBER     3
 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 3
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  4.61E-09
 ene: -3.72E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =0
     eigenvalues (hartree) for    1  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.7218E-01

--- !WARNING
src_file: vtorho.F90
src_line: 1515
message: |
    For k-point number 1,
    The minimal occupation factor is  2.000.
    An adequate monitoring of convergence requires it to be  at most 0.01_dp.
    Action: increase slightly the number of bands.
...

 Total charge density [el/Bohr^3]
      Maximum=    2.7684E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    1.2950E-08  at reduced coord.    0.1000    0.5000    0.5000
   Integrated=    2.0000E+00
 ETOT  3  -1.1319197763049    -1.805E-05 4.610E-09 4.273E-02 2.447E-04 2.680E-02
 scprqt: <Vxc>= -7.5765486E-02 hartree

 Pulay update with  2 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.05     -0.188E-01 -0.316E-01
 scfcv: previous iteration took 00 [s]

 ITER STEP NUMBER     4
 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 4
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  9.17E-09
 ene: -3.70E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =0
     eigenvalues (hartree) for    1  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.6975E-01

--- !WARNING
src_file: vtorho.F90
src_line: 1515
message: |
    For k-point number 1,
    The minimal occupation factor is  2.000.
    An adequate monitoring of convergence requires it to be  at most 0.01_dp.
    Action: increase slightly the number of bands.
...

 Total charge density [el/Bohr^3]
      Maximum=    2.7639E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    0.0000E+00  at reduced coord.    0.1000    0.5000    0.5000
   Integrated=    2.0000E+00
 ETOT  4  -1.1319226526486    -2.876E-06 9.167E-09 6.531E-03 5.521E-04 2.735E-02
 scprqt: <Vxc>= -7.5987097E-02 hartree

 Pulay update with  3 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=  0.964      0.275E-01  0.128E-01 -0.400E-02
 scfcv: previous iteration took 00 [s]

 ITER STEP NUMBER     5
 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 5
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  2.82E-12
 ene: -3.70E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =0
     eigenvalues (hartree) for    1  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.6980E-01

--- !WARNING
src_file: vtorho.F90
src_line: 1515
message: |
    For k-point number 1,
    The minimal occupation factor is  2.000.
    An adequate monitoring of convergence requires it to be  at most 0.01_dp.
    Action: increase slightly the number of bands.
...

 Total charge density [el/Bohr^3]
      Maximum=    2.7641E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    0.0000E+00  at reduced coord.    0.1000    0.5000    0.5000
   Integrated=    2.0000E+00
 ETOT  5  -1.1319226593832    -6.735E-09 2.818E-12 1.878E-04 1.744E-05 2.737E-02
 scprqt: <Vxc>= -7.5993668E-02 hartree

 Pulay update with  4 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.10     -0.557E-01 -0.512E-01  0.164E-02  0.602E-03
 scfcv: previous iteration took 00 [s]

 ITER STEP NUMBER     6
 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 6
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  1.25E-11
 ene: -3.70E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =0
     eigenvalues (hartree) for    1  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.6968E-01
 Total charge density [el/Bohr^3]
      Maximum=    2.7639E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    0.0000E+00  at reduced coord.    0.1000    0.5000    0.5000
   Integrated=    2.0000E+00
 ETOT  6  -1.1319226626822    -3.299E-09 1.254E-11 5.896E-06 1.842E-05 2.739E-02
 scprqt: <Vxc>= -7.6002031E-02 hartree

 At SCF step    6, forces are converged : 
  for the second time, max diff in force=  1.842E-05 < toldff=  5.000E-05

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)= -1.01632900E-06  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  3.67054077E-05  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  3.67054077E-05  sigma(2 1)=  0.00000000E+00

fftdatar_write: about to write data to: H2_o_DS1_TIM1_DEN with iomode IO_MODE_FORTRAN
 IO operation completed. cpu_time:       0.0 [s], walltime:       0.0 [s]

---OUTPUT-----------------------------------------------------------------------

 Cartesian coordinates (xcart) [bohr]
 -7.00000000000000E-01  0.00000000000000E+00  0.00000000000000E+00
  7.00000000000000E-01  0.00000000000000E+00  0.00000000000000E+00
 Reduced coordinates (xred)
 -7.00000000000000E-02  0.00000000000000E+00  0.00000000000000E+00
  7.00000000000000E-02  0.00000000000000E+00  0.00000000000000E+00
 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.73895E-02 1.58133E-02 (free atoms)
 -2.73894841463312E-02 -0.00000000000000E+00 -0.00000000000000E+00
  2.73894841463312E-02 -0.00000000000000E+00 -0.00000000000000E+00
 Reduced forces (fred)
  2.73894841463312E-01  0.00000000000000E+00  0.00000000000000E+00
 -2.73894841463312E-01  0.00000000000000E+00  0.00000000000000E+00
 Total energy (etotal) [Ha]= -1.13192266268218E+00
 fconv : at Broyd/MD step   1, gradients have not converged yet. 
  max grad (force/stress) = 2.7389E-02 > tolmxf= 5.0000E-04 ha/bohr (free atoms)

 Geometry Optimization Precondition:           0
Inverse hessian has been initialized.
 EXIT:           1           1
 mover: previous time step took 00 [s]

--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------

 Cartesian coordinates (xcart) [bohr]
 -7.27389484146331E-01  0.00000000000000E+00  0.00000000000000E+00
  7.27389484146331E-01  0.00000000000000E+00  0.00000000000000E+00
 Reduced coordinates (xred)
 -7.27389484146331E-02  0.00000000000000E+00  0.00000000000000E+00
  7.27389484146331E-02  0.00000000000000E+00  0.00000000000000E+00

---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  30  30  30
         ecut(hartree)=     10.000   => boxcut(ratio)=   2.10744

 ITER STEP NUMBER     1
 vtorho : nnsclo_now=2, note that nnsclo,dbl_nnsclo,istep=0 0 1
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  3.01E-06
 ene: -3.61E-01
 res:  1.51E-10
 ene: -3.61E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =0
     eigenvalues (hartree) for    1  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -3.6141E-01
 Total charge density [el/Bohr^3]
      Maximum=    2.5803E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    0.0000E+00  at reduced coord.    0.1000    0.5000    0.5000
   Integrated=    2.0000E+00
 ETOT  1  -1.1328961631427    -1.133E+00 1.508E-10 3.690E+00 1.837E-02 9.016E-03
 scprqt: <Vxc>= -7.7251970E-02 hartree

Simple mixing update:
  residual square of the potential :   3.6183694638164079
 scfcv: previous iteration took 00 [s]

 ITER STEP NUMBER     2
 vtorho : nnsclo_now=2, note that nnsclo,dbl_nnsclo,istep=0 0 2
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  8.81E-08
 ene: -3.66E-01
 res:  4.53E-12
 ene: -3.66E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =0
     eigenvalues (hartree) for    1  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -3.6553E-01
 Total charge density [el/Bohr^3]
      Maximum=    2.5977E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    0.0000E+00  at reduced coord.    0.1000    0.5000    0.5000
   Integrated=    2.0000E+00
 ETOT  2  -1.1329105367740    -1.437E-05 4.526E-12 1.368E-02 7.049E-05 9.087E-03
 scprqt: <Vxc>= -7.6885785E-02 hartree

 Pulay update with  1 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.00     -0.379E-02
 scfcv: previous iteration took 00 [s]

 ITER STEP NUMBER     3
 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 3
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  2.15E-09
 ene: -3.65E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =0
     eigenvalues (hartree) for    1  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.6478E-01
 Total charge density [el/Bohr^3]
      Maximum=    2.5946E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    0.0000E+00  at reduced coord.    0.1000    0.5000    0.5000
   Integrated=    2.0000E+00
 ETOT  3  -1.1329108206590    -2.839E-07 2.147E-09 3.559E-04 2.065E-04 9.293E-03
 scprqt: <Vxc>= -7.6933914E-02 hartree

 Pulay update with  2 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=  0.930      0.710E-01 -0.125E-02
 scfcv: previous iteration took 00 [s]

 ITER STEP NUMBER     4
 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 4
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  8.10E-11
 ene: -3.65E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =0
     eigenvalues (hartree) for    1  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.6493E-01
 Total charge density [el/Bohr^3]
      Maximum=    2.5950E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    0.0000E+00  at reduced coord.    0.1000    0.5000    0.5000
   Integrated=    2.0000E+00
 ETOT  4  -1.1329108344651    -1.381E-08 8.102E-11 1.630E-05 3.386E-05 9.260E-03
 scprqt: <Vxc>= -7.6921839E-02 hartree

 Pulay update with  3 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.07     -0.411E-01 -0.254E-01  0.180E-03
 scfcv: previous iteration took 00 [s]

 ITER STEP NUMBER     5
 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 5
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  3.65E-14
 ene: -3.65E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =0
     eigenvalues (hartree) for    1  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.6491E-01
 Total charge density [el/Bohr^3]
      Maximum=    2.5950E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    0.0000E+00  at reduced coord.    0.1000    0.5000    0.5000
   Integrated=    2.0000E+00
 ETOT  5  -1.1329108345712    -1.061E-10 3.647E-14 6.066E-07 6.672E-08 9.260E-03
 scprqt: <Vxc>= -7.6922150E-02 hartree

 At SCF step    5, forces are converged : 
  for the second time, max diff in force=  6.672E-08 < toldff=  5.000E-05

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  2.69945373E-05  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  3.58944758E-05  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  3.58944758E-05  sigma(2 1)=  0.00000000E+00

fftdatar_write: about to write data to: H2_o_DS1_TIM2_DEN with iomode IO_MODE_FORTRAN
 IO operation completed. cpu_time:       0.0 [s], walltime:       0.0 [s]

---OUTPUT-----------------------------------------------------------------------

 Cartesian coordinates (xcart) [bohr]
 -7.27389484146331E-01  0.00000000000000E+00  0.00000000000000E+00
  7.27389484146331E-01  0.00000000000000E+00  0.00000000000000E+00
 Reduced coordinates (xred)
 -7.27389484146331E-02  0.00000000000000E+00  0.00000000000000E+00
  7.27389484146331E-02  0.00000000000000E+00  0.00000000000000E+00
 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.25965E-03 5.34606E-03 (free atoms)
 -9.25964589947945E-03 -0.00000000000000E+00 -0.00000000000000E+00
  9.25964589947945E-03 -0.00000000000000E+00 -0.00000000000000E+00
 Reduced forces (fred)
  9.25964589947945E-02  0.00000000000000E+00  0.00000000000000E+00
 -9.25964589947945E-02  0.00000000000000E+00  0.00000000000000E+00
 Total energy (etotal) [Ha]= -1.13291083457118E+00

 Difference of energy with previous step (new-old):
           Absolute (Ha)=-9.88172E-04
           Relative     =-8.72622E-04
 fconv : at Broyd/MD step   2, gradients have not converged yet. 
  max grad (force/stress) = 9.2596E-03 > tolmxf= 5.0000E-04 ha/bohr (free atoms)

 Geometry Optimization Precondition:           0
   line minimization, algorithm   4
                        lambda      etotal            dedv        d2edv2
   old point         :  0.0000E+00 -1.1319226627E+00 -1.5004E-03  1.0884E-03
   new point         :  1.0000E+00 -1.1329108346E+00 -5.0723E-04  9.0084E-04
   predicted point   :  1.5978E+00 -1.1330593630E+00 -5.7362E-16  7.9718E-04

 EXIT:           1           1
 mover: previous time step took 00 [s]

--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------

 Cartesian coordinates (xcart) [bohr]
 -7.43763270944335E-01  0.00000000000000E+00  0.00000000000000E+00
  7.43763270944335E-01  0.00000000000000E+00  0.00000000000000E+00
 Reduced coordinates (xred)
 -7.43763270944335E-02  0.00000000000000E+00  0.00000000000000E+00
  7.43763270944335E-02  0.00000000000000E+00  0.00000000000000E+00

---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  30  30  30
         ecut(hartree)=     10.000   => boxcut(ratio)=   2.10744

 ITER STEP NUMBER     1
 vtorho : nnsclo_now=2, note that nnsclo,dbl_nnsclo,istep=0 0 1
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  1.04E-06
 ene: -3.60E-01
 res:  5.35E-11
 ene: -3.60E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =0
     eigenvalues (hartree) for    1  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -3.6013E-01
 Total charge density [el/Bohr^3]
      Maximum=    2.4906E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    1.1318E-08  at reduced coord.    0.1000    0.5000    0.5000
   Integrated=    2.0000E+00
 ETOT  1  -1.1330543044831    -1.133E+00 5.349E-11 3.017E+00 9.549E-03 2.894E-04
 scprqt: <Vxc>= -7.7632110E-02 hartree

Simple mixing update:
  residual square of the potential :   2.9722745925305500
 scfcv: previous iteration took 00 [s]

 ITER STEP NUMBER     2
 vtorho : nnsclo_now=2, note that nnsclo,dbl_nnsclo,istep=0 0 2
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  2.64E-08
 ene: -3.62E-01
 res:  1.31E-12
 ene: -3.62E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =0
     eigenvalues (hartree) for    1  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -3.6245E-01
 Total charge density [el/Bohr^3]
      Maximum=    2.4998E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    0.0000E+00  at reduced coord.    0.1000    0.5000    0.5000
   Integrated=    2.0000E+00
 ETOT  2  -1.1330584642463    -4.160E-06 1.306E-12 4.453E-03 1.258E-04 1.636E-04
 scprqt: <Vxc>= -7.7440556E-02 hartree

 Pulay update with  1 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.00     -0.430E-02
 scfcv: previous iteration took 00 [s]

 ITER STEP NUMBER     3
 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 3
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  6.29E-10
 ene: -3.62E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =0
     eigenvalues (hartree) for    1  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.6209E-01
 Total charge density [el/Bohr^3]
      Maximum=    2.4982E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    0.0000E+00  at reduced coord.    0.1000    0.5000    0.5000
   Integrated=    2.0000E+00
 ETOT  3  -1.1330585440932    -7.985E-08 6.290E-10 1.187E-04 1.142E-04 4.942E-05
 scprqt: <Vxc>= -7.7464804E-02 hartree

 Pulay update with  2 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=  0.961      0.391E-01 -0.969E-04
 scfcv: previous iteration took 00 [s]

 ITER STEP NUMBER     4
 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 4
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  2.64E-11
 ene: -3.62E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =0
     eigenvalues (hartree) for    1  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.6218E-01
 Total charge density [el/Bohr^3]
      Maximum=    2.4985E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    0.0000E+00  at reduced coord.    0.1000    0.5000    0.5000
   Integrated=    2.0000E+00
 ETOT  4  -1.1330585486785    -4.585E-09 2.637E-11 6.105E-06 1.855E-05 6.797E-05
 scprqt: <Vxc>= -7.7457533E-02 hartree

 Pulay update with  3 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=  0.995      0.303E-01 -0.252E-01  0.754E-04
 scfcv: previous iteration took 00 [s]

 ITER STEP NUMBER     5
 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 5
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  1.89E-14
 ene: -3.62E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =0
     eigenvalues (hartree) for    1  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -3.6218E-01
 Total charge density [el/Bohr^3]
      Maximum=    2.4984E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    0.0000E+00  at reduced coord.    0.1000    0.5000    0.5000
   Integrated=    2.0000E+00
 ETOT  5  -1.1330585487294    -5.091E-11 1.890E-14 2.460E-07 2.879E-07 6.768E-05
 scprqt: <Vxc>= -7.7457564E-02 hartree

 At SCF step    5, forces are converged : 
  for the second time, max diff in force=  2.879E-07 < toldff=  5.000E-05

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  4.22138331E-05  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  3.55255857E-05  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  3.55255857E-05  sigma(2 1)=  0.00000000E+00

fftdatar_write: about to write data to: H2_o_DS1_TIM3_DEN with iomode IO_MODE_FORTRAN
 IO operation completed. cpu_time:       0.0 [s], walltime:       0.0 [s]

---OUTPUT-----------------------------------------------------------------------

 Cartesian coordinates (xcart) [bohr]
 -7.43763270944335E-01  0.00000000000000E+00  0.00000000000000E+00
  7.43763270944335E-01  0.00000000000000E+00  0.00000000000000E+00
 Reduced coordinates (xred)
 -7.43763270944335E-02  0.00000000000000E+00  0.00000000000000E+00
  7.43763270944335E-02  0.00000000000000E+00  0.00000000000000E+00
 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.76812E-05 3.90758E-05 (free atoms)
  6.76812074511769E-05 -0.00000000000000E+00 -0.00000000000000E+00
 -6.76812074511769E-05 -0.00000000000000E+00 -0.00000000000000E+00
 Reduced forces (fred)
 -6.76812074511769E-04  0.00000000000000E+00  0.00000000000000E+00
  6.76812074511769E-04  0.00000000000000E+00  0.00000000000000E+00
 Total energy (etotal) [Ha]= -1.13305854872939E+00

 Difference of energy with previous step (new-old):
           Absolute (Ha)=-1.47714E-04
           Relative     =-1.30376E-04

 At Broyd/MD step   3, gradients are converged : 
  max grad (force/stress) = 6.7681E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms)

 Geometry Optimization Precondition:           0
================================================================================

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


 === Gap info ===
Not enough states to calculate the band gap.
 Mean square residual over all n,k,spin=   1.8904E-14; max=  1.8904E-14
   0.0000  0.0000  0.0000    1  1.89041E-14 kpt; spin; max resid(k); each band:
  1.89E-14

 outwf: write wavefunction to file H2_o_DS1_WFK, with iomode -1
 outwf with iomode: -1, cpu_time:     0.00[s], walltime:     0.00 [s]
 prteigrs : about to open file H2_o_DS1_EIG
 Fermi (or HOMO) energy (hartree) =  -0.36218   Average Vxc (hartree)=  -0.07746
 Eigenvalues (hartree) for nkpt=   1  k points:
 kpt#   1, nband=  1, wtk=  1.00000, kpt=  0.0000  0.0000  0.0000 (reduced coord)
  -0.36218
 Total charge density [el/Bohr^3]
      Maximum=    2.4984E-01  at reduced coord.    0.0000    0.0000    0.0000
 Next maximum=    2.4587E-01  at reduced coord.    0.9667    0.0000    0.0000
      Minimum=    0.0000E+00  at reduced coord.    0.1000    0.5000    0.5000
 Next minimum=    0.0000E+00  at reduced coord.    0.9000    0.5000    0.5000
   Integrated=    2.0000E+00

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  4.22138331E-05  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  3.55255857E-05  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  3.55255857E-05  sigma(2 1)=  0.00000000E+00

-Cartesian components of stress tensor (GPa)         [Pressure= -1.1108E+00 GPa]
- sigma(1 1)=  1.24197364E+00  sigma(3 2)=  0.00000000E+00
- sigma(2 2)=  1.04519864E+00  sigma(3 1)=  0.00000000E+00
- sigma(3 3)=  1.04519864E+00  sigma(2 1)=  0.00000000E+00

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


--- !COMMENT
src_file: getdim_nloc.F90
src_line: 153
message: |
    Despite there is only a local part to pseudopotential(s),
    lmnmax and lnmax are set to 1.
...


 getdim_nloc : deduce lmnmax  =   1, lnmax  =   1,
                      lmnmaxso=   1, lnmaxso=   1.
Perdew, Burke & Ernzerhof
JP Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
JP Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 78, 1396(E) (1997)
Perdew, Burke & Ernzerhof
JP Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
JP Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 78, 1396(E) (1997)
 Unit cell volume ucvol=  1.0000000E+03 bohr^3
 Angles (23,13,12)=  9.00000000E+01  9.00000000E+01  9.00000000E+01 degrees

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  30  30  30
         ecut(hartree)=     10.000   => boxcut(ratio)=   2.10744
  -4.80358038E-03                                ecore*ucvol(ha*bohr**3)
 newkpt: spin channel isppol2 =     1
 wfconv:     1 bands initialized randomly with npw=   752, for ikpt=     1
 newkpt: spin channel isppol2 =     2
 wfconv:     1 bands initialized randomly with npw=   752, for ikpt=     1
_setup2: Arith. and geom. avg. npw (full set) are    1503.000    1503.000
 initro: for itypat=  1, take decay length=      0.6000,
 initro: indeed, coreel=      0.0000, nval=  1 and densty=  0.0000E+00.

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

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  30  30  30
         ecut(hartree)=     10.000   => boxcut(ratio)=   2.10744

--- !WARNING
src_file: mkdenpos.F90
src_line: 176
message: |
    Density went too small (lower than xc_denpos) at 3 points
    and was set to xc_denpos =   1.00E-14. Lowest was  -0.19E-13.
    Likely due to too low boxcut or too low ecut for pseudopotential core charge.
...


 ITER STEP NUMBER     1
 vtorho : nnsclo_now=2, note that nnsclo,dbl_nnsclo,istep=0 0 1
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  7.21E-03
 ene: -2.41E-01
 res:  5.97E-06
 ene: -2.43E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =0
     eigenvalues (hartree) for    1  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -2.4338E-01
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  2.49E+01
 ene:  7.37E-01
 res:  3.54E+00
 ene:  4.27E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =1
     eigenvalues (hartree) for    1  bands
              after    3 non-SCF iterations with    4 CG line minimizations
  4.2660E-01
 Total charge density [el/Bohr^3]
      Maximum=    1.4060E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    2.4130E-06  at reduced coord.    0.4333    0.4333    0.4333
   Integrated=    1.0000E+00
 Spin up density      [el/Bohr^3]
      Maximum=    1.4060E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    2.4130E-06  at reduced coord.    0.4333    0.4333    0.4333
   Integrated=    1.0000E+00
 Spin down density    [el/Bohr^3]
      Maximum=    0.0000E+00  at reduced coord.    0.9667    0.9667    0.9667
      Minimum=    0.0000E+00  at reduced coord.    0.0000    0.0000    0.0000
   Integrated=    0.0000E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
      Maximum=    1.4060E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    2.4130E-06  at reduced coord.    0.4333    0.4333    0.4333
   Integrated=    1.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
      Maximum=    1.0000E+00  at reduced coord.    0.9667    0.9667    0.9667
      Minimum=    1.0000E+00  at reduced coord.    0.0000    0.0000    0.0000
 ETOT  1 -0.48952266511534    -4.895E-01 3.544E+00 1.779E+06 0.000E+00 0.000E+00
 scprqt: <Vxc>=  2.2112890E+00 hartree

Simple mixing update:
  residual square of the potential :   1580020.3024918090
 scfcv: previous iteration took 00 [s]

 ITER STEP NUMBER     2
 vtorho : nnsclo_now=2, note that nnsclo,dbl_nnsclo,istep=0 0 2
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  2.02E-07
 ene: -2.81E-01
 res:  6.02E-11
 ene: -2.81E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =1
     eigenvalues (hartree) for    1  bands
              after    3 non-SCF iterations with    4 CG line minimizations
 -2.8087E-01
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  2.68E+00
 ene:  9.56E-01
 res:  1.21E+00
 ene:  8.86E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =2
     eigenvalues (hartree) for    1  bands
              after    3 non-SCF iterations with    4 CG line minimizations
  8.8649E-01
 Total charge density [el/Bohr^3]
      Maximum=    1.5162E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    2.4180E-06  at reduced coord.    0.4333    0.4333    0.4333
   Integrated=    1.0000E+00
 Spin up density      [el/Bohr^3]
      Maximum=    1.5162E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    2.4180E-06  at reduced coord.    0.4333    0.4333    0.4333
   Integrated=    1.0000E+00
 Spin down density    [el/Bohr^3]
      Maximum=    0.0000E+00  at reduced coord.    0.9667    0.9667    0.9667
      Minimum=    0.0000E+00  at reduced coord.    0.0000    0.0000    0.0000
   Integrated=    0.0000E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
      Maximum=    1.5162E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    2.4180E-06  at reduced coord.    0.4333    0.4333    0.4333
   Integrated=    1.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
      Maximum=    1.0000E+00  at reduced coord.    0.9667    0.9667    0.9667
      Minimum=    1.0000E+00  at reduced coord.    0.0000    0.0000    0.0000
 ETOT  2 -0.49002881837766    -5.062E-04 1.208E+00 3.857E+04 0.000E+00 0.000E+00
 scprqt: <Vxc>=  2.1713545E+00 hartree

 Pulay update with  1 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.14     -0.137
 scfcv: previous iteration took 00 [s]

 ITER STEP NUMBER     3
 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 3
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  1.53E-07
 ene: -2.74E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =2
     eigenvalues (hartree) for    1  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -2.7355E-01
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  7.98E-01
 ene:  5.38E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =3
     eigenvalues (hartree) for    1  bands
              after    2 non-SCF iterations with    4 CG line minimizations
  5.3755E-01
 Total charge density [el/Bohr^3]
      Maximum=    1.5107E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    2.7885E-06  at reduced coord.    0.4333    0.4333    0.4333
   Integrated=    1.0000E+00
 Spin up density      [el/Bohr^3]
      Maximum=    1.5107E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    2.7885E-06  at reduced coord.    0.4333    0.4333    0.4333
   Integrated=    1.0000E+00
 Spin down density    [el/Bohr^3]
      Maximum=    0.0000E+00  at reduced coord.    0.9667    0.9667    0.9667
      Minimum=    0.0000E+00  at reduced coord.    0.0000    0.0000    0.0000
   Integrated=    0.0000E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
      Maximum=    1.5107E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    2.7885E-06  at reduced coord.    0.4333    0.4333    0.4333
   Integrated=    1.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
      Maximum=    1.0000E+00  at reduced coord.    0.9667    0.9667    0.9667
      Minimum=    1.0000E+00  at reduced coord.    0.0000    0.0000    0.0000
 ETOT  3 -0.49006477074865    -3.595E-05 7.978E-01 1.402E+03 0.000E+00 0.000E+00
 scprqt: <Vxc>=  2.2073965E+00 hartree

 Pulay update with  2 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=  0.905      0.110     -0.153E-01
 scfcv: previous iteration took 00 [s]

 ITER STEP NUMBER     4
 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 4
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  2.96E-10
 ene: -2.73E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =3
     eigenvalues (hartree) for    1  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -2.7338E-01
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  6.33E-01
 ene:  5.01E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =4
     eigenvalues (hartree) for    1  bands
              after    2 non-SCF iterations with    4 CG line minimizations
  5.0118E-01
 Total charge density [el/Bohr^3]
      Maximum=    1.5092E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    2.8319E-06  at reduced coord.    0.4333    0.4333    0.4333
   Integrated=    1.0000E+00
 Spin up density      [el/Bohr^3]
      Maximum=    1.5092E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    2.8319E-06  at reduced coord.    0.4333    0.4333    0.4333
   Integrated=    1.0000E+00
 Spin down density    [el/Bohr^3]
      Maximum=    0.0000E+00  at reduced coord.    0.9667    0.9667    0.9667
      Minimum=    0.0000E+00  at reduced coord.    0.0000    0.0000    0.0000
   Integrated=    0.0000E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
      Maximum=    1.5092E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    2.8319E-06  at reduced coord.    0.4333    0.4333    0.4333
   Integrated=    1.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
      Maximum=    1.0000E+00  at reduced coord.    0.9667    0.9667    0.9667
      Minimum=    1.0000E+00  at reduced coord.    0.0000    0.0000    0.0000
 ETOT  4 -0.49006516304062    -3.923E-07 6.328E-01 2.116E+02 0.000E+00 0.000E+00
 scprqt: <Vxc>=  2.2110837E+00 hartree

 Pulay update with  3 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.55     -0.539     -0.153E-01  0.145E-02
 scfcv: previous iteration took 00 [s]

 ITER STEP NUMBER     5
 vtorho : nnsclo_now=1, note that nnsclo,dbl_nnsclo,istep=0 0 5
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  1.93E-10
 ene: -2.73E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =4
     eigenvalues (hartree) for    1  bands
              after    2 non-SCF iterations with    4 CG line minimizations
 -2.7325E-01
 non-scf iterations; kpt #     1  , k= (  0.00000  0.00000  0.00000  ), band residuals:
 res:  2.61E-01
 ene:  4.28E-01
 vtowfk : number of one-way 3D ffts skipped in vtowfk until now =5
     eigenvalues (hartree) for    1  bands
              after    2 non-SCF iterations with    4 CG line minimizations
  4.2819E-01
 Total charge density [el/Bohr^3]
      Maximum=    1.5090E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    2.8411E-06  at reduced coord.    0.4333    0.4333    0.4333
   Integrated=    1.0000E+00
 Spin up density      [el/Bohr^3]
      Maximum=    1.5090E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    2.8411E-06  at reduced coord.    0.4333    0.4333    0.4333
   Integrated=    1.0000E+00
 Spin down density    [el/Bohr^3]
      Maximum=    0.0000E+00  at reduced coord.    0.9667    0.9667    0.9667
      Minimum=    0.0000E+00  at reduced coord.    0.0000    0.0000    0.0000
   Integrated=    0.0000E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
      Maximum=    1.5090E-01  at reduced coord.    0.0000    0.0000    0.0000
      Minimum=    2.8411E-06  at reduced coord.    0.4333    0.4333    0.4333
   Integrated=    1.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
      Maximum=    1.0000E+00  at reduced coord.    0.9667    0.9667    0.9667
      Minimum=    1.0000E+00  at reduced coord.    0.0000    0.0000    0.0000
 ETOT  5 -0.49006517852896    -1.549E-08 2.609E-01 1.813E+00 0.000E+00 0.000E+00
 scprqt: <Vxc>=  2.2121969E+00 hartree

 At SCF step    5, etot is converged : 
  for the second time, diff in etot=  1.549E-08 < toldfe=  1.000E-06

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  1.80790853E-05  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  1.80790853E-05  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  1.80790853E-05  sigma(2 1)=  0.00000000E+00

fftdatar_write: about to write data to: H2_o_DS2_DEN with iomode IO_MODE_FORTRAN
 IO operation completed. cpu_time:       0.0 [s], walltime:       0.0 [s]
================================================================================

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


 === Gap info ===
Not enough states to calculate the band gap.
 Mean square residual over all n,k,spin=   1.3043E-01; max=  2.6087E-01
   0.0000  0.0000  0.0000    1  1.93092E-10 kpt; spin; max resid(k); each band:
  1.93E-10
   0.0000  0.0000  0.0000    2  2.60868E-01 kpt; spin; max resid(k); each band:
  2.61E-01

 outwf: write wavefunction to file H2_o_DS2_WFK, with iomode -1
 outwf with iomode: -1, cpu_time:     0.00[s], walltime:     0.00 [s]
 prteigrs : about to open file H2_o_DS2_EIG
 Fermi (or HOMO) energy (hartree) =  -0.27325   Average Vxc (hartree)=   2.21220
 Eigenvalues (hartree) for nkpt=   1  k points, SPIN UP:
 kpt#   1, nband=  1, wtk=  1.00000, kpt=  0.0000  0.0000  0.0000 (reduced coord)
  -0.27325
 Eigenvalues (hartree) for nkpt=   1  k points, SPIN DOWN:
 kpt#   1, nband=  1, wtk=  1.00000, kpt=  0.0000  0.0000  0.0000 (reduced coord)
   0.42819
 Total charge density [el/Bohr^3]
      Maximum=    1.5090E-01  at reduced coord.    0.0000    0.0000    0.0000
 Next maximum=    1.2868E-01  at reduced coord.    0.0000    0.0000    0.9667
      Minimum=    2.8411E-06  at reduced coord.    0.4333    0.4333    0.4333
 Next minimum=    2.8411E-06  at reduced coord.    0.5667    0.4333    0.4333
   Integrated=    1.0000E+00
 Spin up density      [el/Bohr^3]
      Maximum=    1.5090E-01  at reduced coord.    0.0000    0.0000    0.0000
 Next maximum=    1.2868E-01  at reduced coord.    0.0000    0.0000    0.9667
      Minimum=    2.8411E-06  at reduced coord.    0.4333    0.4333    0.4333
 Next minimum=    2.8411E-06  at reduced coord.    0.5667    0.4333    0.4333
   Integrated=    1.0000E+00
 Spin down density    [el/Bohr^3]
      Maximum=    0.0000E+00  at reduced coord.    0.9667    0.9667    0.9667
 Next maximum=    0.0000E+00  at reduced coord.    0.9333    0.9667    0.9667
      Minimum=    0.0000E+00  at reduced coord.    0.0000    0.0000    0.0000
 Next minimum=    0.0000E+00  at reduced coord.    0.0333    0.0000    0.0000
   Integrated=    0.0000E+00
 Magnetization (spin up - spin down) [el/Bohr^3]
      Maximum=    1.5090E-01  at reduced coord.    0.0000    0.0000    0.0000
 Next maximum=    1.2868E-01  at reduced coord.    0.0000    0.0000    0.9667
      Minimum=    2.8411E-06  at reduced coord.    0.4333    0.4333    0.4333
 Next minimum=    2.8411E-06  at reduced coord.    0.5667    0.4333    0.4333
   Integrated=    1.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
      Maximum=    1.0000E+00  at reduced coord.    0.9667    0.9667    0.9667
 Next maximum=    1.0000E+00  at reduced coord.    0.9333    0.9667    0.9667
      Minimum=    1.0000E+00  at reduced coord.    0.0000    0.0000    0.0000
 Next minimum=    1.0000E+00  at reduced coord.    0.0333    0.0000    0.0000

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  1.80790853E-05  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  1.80790853E-05  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  1.80790853E-05  sigma(2 1)=  0.00000000E+00

-Cartesian components of stress tensor (GPa)         [Pressure= -5.3190E-01 GPa]
- sigma(1 1)=  5.31904965E-01  sigma(3 2)=  0.00000000E+00
- sigma(2 2)=  5.31904965E-01  sigma(3 1)=  0.00000000E+00
- sigma(3 3)=  5.31904965E-01  sigma(2 1)=  0.00000000E+00

== END DATASET(S) ==============================================================
================================================================================
  
 -outvars: echo values of variables after computation  --------
            acell      1.0000000000E+01  1.0000000000E+01  1.0000000000E+01 Bohr
              amu      1.00794000E+00
        bs_loband1          0
        bs_loband2          0       0
           diemac      2.00000000E+00
             ecut      1.00000000E+01 Hartree
           etotal1    -1.1330585487E+00
           etotal2    -4.9006517853E-01
            fcart1     6.7681207451E-05 -0.0000000000E+00 -0.0000000000E+00
                      -6.7681207451E-05 -0.0000000000E+00 -0.0000000000E+00
            fcart2    -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-          fftalg         112
           ionmov1          3
           ionmov2          0
           istwfk        2
              ixc     -101130
           jdtset        1    2
           kptopt           0
P           mkmem           1
            natom1          2
            natom2          1
            nband1          1
            nband2          1       1
           ndtset           2
            ngfft          30      30      30
             nkpt           1
           nspden1          1
           nspden2          2
           nsppol1          1
           nsppol2          2
            nstep          10
             nsym1         16
             nsym2         48
            ntime1         10
            ntime2          1
           ntypat           1
              occ1     2.000000
              occ2     1.000000
                       0.000000
           occopt1          1
           occopt2          2
        optforces           1
          spgroup1        123
          spgroup2        221
           spinat2     0.0000000000E+00  0.0000000000E+00  1.0000000000E+00
           strten1     4.2213833096E-05  3.5525585651E-05  3.5525585651E-05
                       0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
           strten2     1.8079085350E-05  1.8079085350E-05  1.8079085350E-05
                       0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
           symafm1       1    1    1    1    1    1    1    1    1    1
                         1    1    1    1    1    1
           symafm2       1    1    1    1    1    1    1    1    1    1
                         1    1    1    1    1    1    1    1    1    1
                         1    1    1    1    1    1    1    1    1    1
                         1    1    1    1    1    1    1    1    1    1
                         1    1    1    1    1    1    1    1
           symrel1     1  0  0   0  1  0   0  0  1      -1  0  0   0 -1  0   0  0 -1
                      -1  0  0   0  1  0   0  0 -1       1  0  0   0 -1  0   0  0  1
                      -1  0  0   0 -1  0   0  0  1       1  0  0   0  1  0   0  0 -1
                       1  0  0   0 -1  0   0  0 -1      -1  0  0   0  1  0   0  0  1
                       1  0  0   0  0  1   0  1  0      -1  0  0   0  0 -1   0 -1  0
                      -1  0  0   0  0  1   0 -1  0       1  0  0   0  0 -1   0  1  0
                      -1  0  0   0  0 -1   0  1  0       1  0  0   0  0  1   0 -1  0
                       1  0  0   0  0 -1   0 -1  0      -1  0  0   0  0  1   0  1  0
           symrel2     1  0  0   0  1  0   0  0  1      -1  0  0   0 -1  0   0  0 -1
                      -1  0  0   0  1  0   0  0 -1       1  0  0   0 -1  0   0  0  1
                      -1  0  0   0 -1  0   0  0  1       1  0  0   0  1  0   0  0 -1
                       1  0  0   0 -1  0   0  0 -1      -1  0  0   0  1  0   0  0  1
                       0  1  0   1  0  0   0  0  1       0 -1  0  -1  0  0   0  0 -1
                       0 -1  0   1  0  0   0  0 -1       0  1  0  -1  0  0   0  0  1
                       0 -1  0  -1  0  0   0  0  1       0  1  0   1  0  0   0  0 -1
                       0  1  0  -1  0  0   0  0 -1       0 -1  0   1  0  0   0  0  1
                       0  0  1   1  0  0   0  1  0       0  0 -1  -1  0  0   0 -1  0
                       0  0 -1   1  0  0   0 -1  0       0  0  1  -1  0  0   0  1  0
                       0  0 -1  -1  0  0   0  1  0       0  0  1   1  0  0   0 -1  0
                       0  0  1  -1  0  0   0 -1  0       0  0 -1   1  0  0   0  1  0
                       1  0  0   0  0  1   0  1  0      -1  0  0   0  0 -1   0 -1  0
                      -1  0  0   0  0  1   0 -1  0       1  0  0   0  0 -1   0  1  0
                      -1  0  0   0  0 -1   0  1  0       1  0  0   0  0  1   0 -1  0
                       1  0  0   0  0 -1   0 -1  0      -1  0  0   0  0  1   0  1  0
                       0  1  0   0  0  1   1  0  0       0 -1  0   0  0 -1  -1  0  0
                       0 -1  0   0  0  1  -1  0  0       0  1  0   0  0 -1   1  0  0
                       0 -1  0   0  0 -1   1  0  0       0  1  0   0  0  1  -1  0  0
                       0  1  0   0  0 -1  -1  0  0       0 -1  0   0  0  1   1  0  0
                       0  0  1   0  1  0   1  0  0       0  0 -1   0 -1  0  -1  0  0
                       0  0 -1   0  1  0  -1  0  0       0  0  1   0 -1  0   1  0  0
                       0  0 -1   0 -1  0   1  0  0       0  0  1   0  1  0  -1  0  0
                       0  0  1   0 -1  0  -1  0  0       0  0 -1   0  1  0   1  0  0
            tnons1     0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
            tnons2     0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
                       0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  0.0000000
           toldfe1     0.00000000E+00 Hartree
           toldfe2     1.00000000E-06 Hartree
           toldff1     5.00000000E-05
           toldff2     0.00000000E+00
           tolmxf1     5.00000000E-04
           tolmxf2     5.00000000E-05
            typat1     1  1
            typat2     1
           xangst1    -3.9358257157E-01  0.0000000000E+00  0.0000000000E+00
                       3.9358257157E-01  0.0000000000E+00  0.0000000000E+00
           xangst2     0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
            xcart1    -7.4376327094E-01  0.0000000000E+00  0.0000000000E+00
                       7.4376327094E-01  0.0000000000E+00  0.0000000000E+00
            xcart2     0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
             xred1    -7.4376327094E-02  0.0000000000E+00  0.0000000000E+00
                       7.4376327094E-02  0.0000000000E+00  0.0000000000E+00
             xred2     0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
            znucl        1.00000

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

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

 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 http://www.abinit.org/about/?text=acknowledgments.
-
- [1] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment : to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
-
- [2] 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.Xue, 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 http://www.abinit.org/about/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
-
- [3] 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 http://www.abinit.org/about/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
-
- [4] 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 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:
-
- [5] 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.
  Asked to delete not existent file: H2_STATUS

 Calculation completed.
.Delivered   8 WARNINGs and   6 COMMENTs to log file.

--- !FinalSummary
program: abinit
version: 8.0.8
start_datetime: Thu Aug 25 15:46:47 2016
end_datetime: Thu Aug 25 15:46:48 2016
overall_cpu_time:           1.8
overall_wall_time:           1.5
exit_requested_by_user: no 
timelimit: 0
pseudos: 
    H   : 941c50226b9f11130e30f8bcf04cfe5b
usepaw: 0
mpi_procs: 1
omp_threads: 1
num_warnings: 8
num_comments: 6
...
