- OMP_NUM_THREADS was not defined. It has been set to 1.
  ABINIT 10.4.7-d
  
ABI_PSPDIR  found in environment, with value /Users/zhengqingwei/opt/abinit-10.4.7/tests//Pspdir/
-instrng: 41 lines of input have been read from file tspin_2.abi


.Version 10.4.7-d of ABINIT, released Sep 2025.
.(MPI version, prepared for a arm_darwin25.1.0_gnu15.2 computer) 

.Copyright (C) 1998-2025 ABINIT group . 
 ABINIT comes with ABSOLUTELY NO WARRANTY.
 It is free software, and you are welcome to redistribute it
 under certain conditions (GNU General Public License,
 see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).

 ABINIT is a project of the Universite Catholique de Louvain,
 Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
 Please read https://docs.abinit.org/theory/acknowledgments for suggested
 acknowledgments of the ABINIT effort.
 For more information, see https://www.abinit.org .

.Starting date : Mon 26 Jan 2026.
- ( at 22h16 )
  

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

 === Build Information === 
  Version       : 10.4.7-d
  Build target  : arm_darwin25.1.0_gnu15.2
  Build date    : 20251118

 === Compiler Suite === 
  C compiler       : llvm17.0
  C++ compiler     : llvm17.0
  Fortran compiler : gnu15.2
  CFLAGS           : -g -O2 -mtune=native -mcpu=native
  CXXFLAGS         : -g -O2 -mtune=native -mcpu=native
  FCFLAGS          : -g -ffree-line-length-none -fallow-argument-mismatch -fopenmp  -fal ...
  FC_LDFLAGS       : 

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

 === Multicore === 
  Parallel build : yes
  Parallel I/O   : 
  openMP support : yes
  GPU support    : @with_gpu@

 === Connectors / Fallbacks === 
  LINALG flavor  : netlib
  FFT flavor     : fftw3
  HDF5           : yes
  NetCDF         : yes
  NetCDF Fortran : yes
  LibXC          : yes
  Wannier90      : yes

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

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


 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 Default optimizations:
   -O2 -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_FFTW3            HAVE_FFTW3_MPI
 
        HAVE_FFTW3_THREADS          HAVE_FORTRAN2003                 HAVE_HDF5
 
        HAVE_LIBPAW_ABINIT      HAVE_LIBTETRA_ABINIT                HAVE_LIBXC
 
         HAVE_LINALG_AXPBY         HAVE_LINALG_GEMMT HAVE_LINALG_OPENBLAS_T...
 
     HAVE_LINALG_SCALAPACK     HAVE_LINALG_ZDOTC_B*G     HAVE_LINALG_ZDOTU_B*G
 
                  HAVE_MPI                 HAVE_MPI2         HAVE_MPI2_INPLACE
 
       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            HAVE_WANNIER90
 
                  HAVE_XML                                                      
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

- input  file    -> tspin_2.abi
- output file    -> tspin_2.abo
- root for input  files -> tspin_2i
- root for output files -> tspin_2o

 abinit : after writing the name of files
ABI_PSPDIR  found in environment, with value /Users/zhengqingwei/opt/abinit-10.4.7/tests//Pspdir/
-instrng: 41 lines of input have been read from file tspin_2.abi

 For atom type 1, psp file is /Users/zhengqingwei/opt/abinit-10.4.7/tests//Pspdir/Psdj_nc_sr_04_pw_std_psp8/Fe.psp8
  read the values zionpsp= 16.0 , pspcod=   8 , lmax=   2

 inpspheads: deduce mpsang = 3, n1xccc = 2501.

======================================================= 
 invars1m : enter jdtset= 0
  xred   is defined in input file
 ingeo: takes atomic coordinates from input array xred

--- !COMMENT
src_file: m_symfind.F90
src_line: 833
message: |
    The tolerance on symmetries =   1.000E-05 is bigger than 1.0e-8.
    In order to avoid spurious effects, the atomic coordinates have been
    symmetrized before storing them in the dataset internal variable.
    So, do not be surprised by the fact that your input variables (xcart, xred, ...)
    do not correspond exactly to the ones echoed by ABINIT, the latter being used to do the calculations.
    This is not a problem per se.
    Still, in order to avoid this symmetrization (e.g. for specific debugging/development), decrease tolsym to 1.0e-8 or lower,
    or (much preferred) use input primitive vectors that are accurate to better than 1.0e-8.
    This message will only be printed once, even if there are other datasets where tolsym is bigger than 1.0e-8.
...

 Shubnikov space group type IV
 symspgr: spgroup=  47  Pm m m   (=D2h^1)
 symspgr: optical characteristics = uniaxial
 However, the axis has not been found. Sorry for this.
 Slater exchange
 P. A. M. Dirac.,  Math. Proc. Cambridge Philos. Soc. 26, 376 (1930)
 F. Bloch.,  Z. Phys. 57, 545 (1929)
 Perdew & Wang
 J. P. Perdew and Y. Wang.,  Phys. Rev. B 45, 13244 (1992)

 For input ecut=  2.500000E+01 best grid ngfft=      24      24      30
       max ecut=  2.548968E+01

 ==== FFT mesh ====
  FFT mesh divisions ........................    24   24   30
  Augmented FFT divisions ...................    25   25   30
  FFT algorithm .............................   312
  FFT cache size ............................    16
 getmpw: optimal value of mpw= 873
 Magnetic group, Shubnikov type IV
 Fedorov space group Pm m m (# 47)
 Magnetic Bravais lattice tP_C (primitive tetrag., C-magnetic, #24)

 getdim_nloc: deduce lmnmax  =  18, lnmax  =   6,
                      lmnmaxso=  18, lnmaxso=   6.
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 =       6
     lnmax =       6     mgfft =      30  mpssoang =       3    mqgrid =    3001
     natom =       2  nloc_mem =       1    nspden =       2   nspinor =       1
    nsppol =       1      nsym =      16    n1xccc =    2501    ntypat =       1
    occopt =       3   xclevel =       1
-    mband =          20        mffmem =           1         mkmem =           4
       mpw =         873          nfft =       17280          nkpt =           4
================================================================================
P This job should need less than                      11.114 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
_ WF disk file :      1.068 Mbytes ; DEN or POT disk file :      0.134 Mbytes.
================================================================================

 Biggest array : f_fftgr(disk), with      2.1114 MBytes.
 memana : allocated an array of      2.111 Mbytes, for testing purposes.
 memana: allocated      11.114Mbytes, for testing purposes. 
 The job will continue.
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
-   iomode0 =  0 , fftalg0 =312 , wfoptalg0 =  0
-
- outvars: echo of global parameters not present in the input file
-  max_nthreads =   10
-
 -outvars: echo values of preprocessed input variables --------
 
 These variables are accessible in NetCDF format (tspin_2o_OUT.nc)

            acell      6.6000000000E+00  6.6000000000E+00  6.6000000000E+00 Bohr
              amu      5.58470000E+01
             ecut      2.50000000E+01 Hartree
-          fftalg         312
              ixc       -1012
              kpt      1.25000000E-01  1.25000000E-01  2.50000000E-01
                       3.75000000E-01  1.25000000E-01  2.50000000E-01
                       1.25000000E-01  3.75000000E-01  2.50000000E-01
                       3.75000000E-01  3.75000000E-01  2.50000000E-01
         kptrlatt        4    0    0      0    4    0      0    0    2
          kptrlen      1.32000000E+01
P           mkmem           4
            natom           2
            nband          20
            ngfft          24      24      30
             nkpt           4
           nspden           2
            nstep          70
             nsym          16
           ntypat           1
              occ      2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
                       2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
                       2.000000  2.000000  2.000000  2.000000  0.000000  0.000000
                       0.000000  0.000000
                       2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
                       2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
                       2.000000  2.000000  2.000000  2.000000  0.000000  0.000000
                       0.000000  0.000000
                       2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
                       2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
                       2.000000  2.000000  2.000000  2.000000  0.000000  0.000000
                       0.000000  0.000000
                       2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
                       2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
                       2.000000  2.000000  2.000000  2.000000  0.000000  0.000000
                       0.000000  0.000000
           occopt           3
           prtdos           1
            rprim      5.0000000000E-01 -5.0000000000E-01  0.0000000000E+00
                       5.0000000000E-01  5.0000000000E-01  0.0000000000E+00
                       0.0000000000E+00  0.0000000000E+00  1.0000000000E+00
           shiftk      5.00000000E-01  5.00000000E-01  5.00000000E-01
          spgroup          47
           spinat      0.0000000000E+00  0.0000000000E+00  4.0000000000E+00
                       0.0000000000E+00  0.0000000000E+00 -4.0000000000E+00
           symafm        1   -1    1   -1    1   -1    1   -1    1   -1
                         1   -1    1   -1    1   -1
           symrel      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 -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
            tnons      0.0000000  0.0000000  0.0000000     0.5000000 -0.0000000  0.5000000
                       0.0000000  0.0000000  0.0000000     0.5000000 -0.0000000  0.5000000
                       0.0000000  0.0000000  0.0000000     0.5000000 -0.0000000  0.5000000
                       0.0000000  0.0000000  0.0000000     0.5000000 -0.0000000  0.5000000
                       0.0000000  0.0000000  0.0000000     0.5000000 -0.0000000  0.5000000
                       0.0000000  0.0000000  0.0000000     0.5000000 -0.0000000  0.5000000
                       0.0000000  0.0000000  0.0000000     0.5000000 -0.0000000  0.5000000
                       0.0000000  0.0000000  0.0000000     0.5000000 -0.0000000  0.5000000
           tolwfr      1.00000000E-07
           tsmear      1.00000000E-03 Hartree
            typat      1  1
              wtk        0.25000    0.25000    0.25000    0.25000
           xangst      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       8.7314239417E-01 -8.7314239417E-01  1.7462847883E+00
            xcart      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       1.6500000000E+00 -1.6500000000E+00  3.3000000000E+00
             xred      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       5.0000000000E-01 -6.5183548794E-18  5.0000000000E-01
            znucl       26.00000

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

 chkinp: Checking input parameters for consistency.
 Slater exchange
 P. A. M. Dirac.,  Math. Proc. Cambridge Philos. Soc. 26, 376 (1930)
 F. Bloch.,  Z. Phys. 57, 545 (1929)
 Perdew & Wang
 J. P. Perdew and Y. Wang.,  Phys. Rev. B 45, 13244 (1992)

 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:       10
- Num_threads:       10
- Num_procs:         10
- Dynamic:           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 ..................    1.0000000000000002E-006

================================================================================
== DATASET  1 ==================================================================
-   mpi_nproc: 1, omp_nthreads: 10 (-1 if OMP is not activated)


--- !COMMENT
src_file: m_xgScalapack.F90
src_line: 241
message: |
    xgScalapack in auto mode
...


 getdim_nloc: deduce lmnmax  =  18, lnmax  =   6,
                      lmnmaxso=  18, lnmaxso=   6.
 Slater exchange
 P. A. M. Dirac.,  Math. Proc. Cambridge Philos. Soc. 26, 376 (1930)
 F. Bloch.,  Z. Phys. 57, 545 (1929)
 Perdew & Wang
 J. P. Perdew and Y. Wang.,  Phys. Rev. B 45, 13244 (1992)

 Unit cell volume ucvol=  1.4374800E+02 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=  24  24  30
         ecut(hartree)=     25.000   => boxcut(ratio)=   2.01949
- pspini: atom type   1  psp file is /Users/zhengqingwei/opt/abinit-10.4.7/tests//Pspdir/Psdj_nc_sr_04_pw_std_psp8/Fe.psp8
- pspatm: opening atomic psp file    /Users/zhengqingwei/opt/abinit-10.4.7/tests//Pspdir/Psdj_nc_sr_04_pw_std_psp8/Fe.psp8
- Fe    ONCVPSP-3.3.0  r_core=   1.26437   1.20546   1.56719
- 26.00000  16.00000    171102                znucl, zion, pspdat
    8   -1012    2    4       600   0.00000   pspcod,pspxc,lmax,lloc,mmax,r2well
    5.99000000000000    3.00000000000000    0.00000000000000   rchrg,fchrg,qchrg
     nproj     2     2     2
     extension_switch     1
  valence charge (before rescaling) integrates to:    15.958645520987501     
  pspatm : epsatm=   15.14527328
         --- l  ekb(1:nproj) -->
             0   10.102794    1.450128
             1    1.554943   -0.538064
             2   -5.598275   -2.050812
 pspatm: atomic psp has been read  and splines computed

   9.69297490E+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
  Max number of non-local projectors over l and type   2
  Highest angular momentum +1 .......   3
  Max number of (l,n)   components ..   6
  Max number of (l,m,n) components ..   6

 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 ..       5.9900

 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 -1012
  Pseudo valence available: yes

 symatm: atom number 1 is reached starting at atom
   1  2  1  2  1  2  1  2  1  2  1  2  1  2  1  2
 symatm: atom number 2 is reached starting at atom
   2  1  2  1  2  1  2  1  2  1  2  1  2  1  2  1
 wfconv:    20 bands initialized randomly with npw=   873, for ikpt=     1
 wfconv:    20 bands initialized randomly with npw=   855, for ikpt=     2
 wfconv:    20 bands initialized randomly with npw=   855, for ikpt=     3
 wfconv:    20 bands initialized randomly with npw=   862, for ikpt=     4
_setup2: Arith. and geom. avg. npw (full set) are     861.250     861.219
 initro: for itypat=  1, take pseudo charge density from pp file

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

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  24  24  30
         ecut(hartree)=     25.000   => boxcut(ratio)=   2.01949

 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
 cgwf: tolwfr_diago=    1.000000E-07
 newocc: new Fermi energy is       0.616609 , with nelect=     32.000000, Number of bisection calls: 48
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.8078E+00  at reduced coord.    0.9167    0.0000    0.9333
)     Minimum=    2.7444E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5569E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.3222E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5569E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.3222E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.7583E-01  at reduced coord.    0.8750    0.9167    0.0000
)     Minimum=   -3.7583E-01  at reduced coord.    0.3750    0.0833    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.3812E-01  at reduced coord.    0.8333    0.8333    0.0000
)     Minimum=   -2.3812E-01  at reduced coord.    0.3333    0.1667    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.8078E+00  at reduced coord.    0.9167    0.0000    0.9333
)     Minimum=    2.7444E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5569E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.3222E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5569E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.3222E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.7583E-01  at reduced coord.    0.8750    0.9167    0.0000
)     Minimum=   -3.7583E-01  at reduced coord.    0.3750    0.0833    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.3812E-01  at reduced coord.    0.8333    0.8333    0.0000
)     Minimum=   -2.3812E-01  at reduced coord.    0.3333    0.1667    0.5000

 1/G**2 cut-off applied in the following step : cutoff-mode = CRYSTAL
 ETOT  1  -249.41969413612    -2.494E+02 1.823E-01 2.806E+02
 scprqt: <Vxc>= -5.4741618E-01 hartree

 Simple mixing update:
  residual square of the potential:    176.19777173895045
{SCF_istep: 1 , Vnl|psi>: 800 , wall_time: '  0.86 [s] '} <<< TIME

 ITER STEP NUMBER     2
 Max number of non-self-consistent loops: 2
 newocc: new Fermi energy is       0.448612 , with nelect=     32.000000, Number of bisection calls: 49
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    3.1925E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    1.7489E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.6904E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    8.6807E-03  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.6904E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    8.6807E-03  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    4.2709E-01  at reduced coord.    0.8750    0.9167    0.0000
)     Minimum=   -4.2709E-01  at reduced coord.    0.3750    0.0833    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.3854E-01  at reduced coord.    0.8333    0.8333    0.0000
)     Minimum=   -2.3854E-01  at reduced coord.    0.3333    0.1667    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    3.1925E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    1.7489E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.6904E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    8.6807E-03  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.6904E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    8.6807E-03  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    4.2709E-01  at reduced coord.    0.8750    0.9167    0.0000
)     Minimum=   -4.2709E-01  at reduced coord.    0.3750    0.0833    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.3854E-01  at reduced coord.    0.8333    0.8333    0.0000
)     Minimum=   -2.3854E-01  at reduced coord.    0.3333    0.1667    0.5000
 ETOT  2  -249.45328362526    -3.359E-02 3.962E-03 6.592E+02
 scprqt: <Vxc>= -5.1757757E-01 hartree

 Pulay update with  1 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=  0.401      0.599
{SCF_istep: 2 , Vnl|psi>: 797 , wall_time: '  0.86 [s] '} <<< TIME

 ITER STEP NUMBER     3
 newocc: new Fermi energy is       0.550744 , with nelect=     32.000000, Number of bisection calls: 49
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9786E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3857E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.6084E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1798E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.6084E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1798E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.9243E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.9243E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.5035E-01  at reduced coord.    0.8333    0.8333    0.0000
)     Minimum=   -2.5035E-01  at reduced coord.    0.3333    0.1667    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9786E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3857E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.6084E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1798E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.6084E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1798E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.9243E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.9243E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.5035E-01  at reduced coord.    0.8333    0.8333    0.0000
)     Minimum=   -2.5035E-01  at reduced coord.    0.3333    0.1667    0.5000
 ETOT  3  -249.72496424002    -2.717E-01 3.508E-03 1.797E+00
 scprqt: <Vxc>= -5.3618159E-01 hartree

 Pulay update with  2 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   1.09     -0.557E-01 -0.331E-01
{SCF_istep: 3 , Vnl|psi>: 384 , wall_time: '  0.41 [s] '} <<< TIME

 ITER STEP NUMBER     4
 newocc: new Fermi energy is       0.531757 , with nelect=     32.000000, Number of bisection calls: 48
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9572E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.4042E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5986E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1884E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5986E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1884E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.7362E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.7362E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.4005E-01  at reduced coord.    0.8333    0.8333    0.0000
)     Minimum=   -2.4005E-01  at reduced coord.    0.3333    0.1667    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9572E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.4042E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5986E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1884E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5986E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1884E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.7362E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.7362E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.4005E-01  at reduced coord.    0.8333    0.8333    0.0000
)     Minimum=   -2.4005E-01  at reduced coord.    0.3333    0.1667    0.5000
 ETOT  4  -249.72799524518    -3.031E-03 2.532E-04 5.244E-01
 scprqt: <Vxc>= -5.3693976E-01 hartree

 Pulay update with  3 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=  0.937      0.164     -0.395E-01 -0.613E-01
{SCF_istep: 4 , Vnl|psi>: 388 , wall_time: '  0.42 [s] '} <<< TIME

 ITER STEP NUMBER     5
 newocc: new Fermi energy is       0.529531 , with nelect=     32.000000, Number of bisection calls: 48
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9628E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.4102E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5925E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1881E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5925E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1881E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.6025E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.6025E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.3190E-01  at reduced coord.    0.8333    0.8333    0.0000
)     Minimum=   -2.3190E-01  at reduced coord.    0.3333    0.1667    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9628E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.4102E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5925E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1881E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5925E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1881E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.6025E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.6025E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.3190E-01  at reduced coord.    0.8333    0.8333    0.0000
)     Minimum=   -2.3190E-01  at reduced coord.    0.3333    0.1667    0.5000
 ETOT  5  -249.72898140553    -9.862E-04 2.372E-04 2.880E-01
 scprqt: <Vxc>= -5.3715725E-01 hartree

 Pulay update with  4 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   1.27     -0.109E-02 -0.325      0.355E-01  0.159E-01
{SCF_istep: 5 , Vnl|psi>: 374 , wall_time: '  0.41 [s] '} <<< TIME

 ITER STEP NUMBER     6
 newocc: new Fermi energy is       0.526611 , with nelect=     32.000000, Number of bisection calls: 43
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9605E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3983E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5863E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1811E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5863E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1811E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.4267E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.4267E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.2049E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.2049E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9605E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3983E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5863E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1811E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5863E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1811E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.4267E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.4267E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.2049E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.2049E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT  6  -249.72965822478    -6.768E-04 6.896E-05 5.518E-02
 scprqt: <Vxc>= -5.3703015E-01 hartree

 Pulay update with  5 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   1.64     -0.261     -0.429      0.656E-01 -0.924E-02
{SCF_istep: 6 , Vnl|psi>: 380 , wall_time: '  0.42 [s] '} <<< TIME

 ITER STEP NUMBER     7
 newocc: new Fermi energy is       0.524978 , with nelect=     32.000000, Number of bisection calls: 47
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9614E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3950E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5789E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1782E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5789E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1782E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.2332E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.2332E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0805E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0805E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9614E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3950E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5789E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1782E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5789E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1782E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.2332E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.2332E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0805E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0805E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT  7  -249.72992295705    -2.647E-04 7.060E-05 2.178E-03
 scprqt: <Vxc>= -5.3706105E-01 hartree

 Pulay update with  6 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   1.27     -0.273     -0.582E-01  0.252E-01  0.363E-01
{SCF_istep: 7 , Vnl|psi>: 378 , wall_time: '  0.41 [s] '} <<< TIME

 ITER STEP NUMBER     8
 newocc: new Fermi energy is       0.524759 , with nelect=     32.000000, Number of bisection calls: 49
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5772E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5772E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1910E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1910E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0525E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0525E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5772E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5772E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1910E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1910E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0525E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0525E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT  8  -249.72993190733    -8.950E-06 1.543E-05 1.001E-04
 scprqt: <Vxc>= -5.3709136E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=  0.948      0.153     -0.144      0.584E-02  0.366E-01
{SCF_istep: 8 , Vnl|psi>: 307 , wall_time: '  0.37 [s] '} <<< TIME

 ITER STEP NUMBER     9
 newocc: new Fermi energy is       0.524719 , with nelect=     32.000000, Number of bisection calls: 47
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9614E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1876E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1876E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0500E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0500E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9614E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1876E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1876E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0500E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0500E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT  9  -249.72993197146    -6.413E-08 1.764E-05 1.821E-05
 scprqt: <Vxc>= -5.3709277E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=  0.990      0.102     -0.111      0.114E-01  0.744E-02
{SCF_istep: 9 , Vnl|psi>: 93 , wall_time: '  0.17 [s] '} <<< TIME

 ITER STEP NUMBER    10
 newocc: new Fermi energy is       0.524710 , with nelect=     32.000000, Number of bisection calls: 46
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1881E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1881E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0504E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0504E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1881E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1881E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0504E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0504E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 10  -249.72993197758    -6.125E-09 5.455E-06 2.780E-06
 scprqt: <Vxc>= -5.3709191E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   1.24     -0.216     -0.383E-01  0.183E-01  0.149E-02
{SCF_istep: 10 , Vnl|psi>: 88 , wall_time: '  0.18 [s] '} <<< TIME

 ITER STEP NUMBER    11
 newocc: new Fermi energy is       0.524706 , with nelect=     32.000000, Number of bisection calls: 48
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1884E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1884E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1884E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1884E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 11  -249.72993197828    -6.977E-10 1.144E-05 2.753E-07
 scprqt: <Vxc>= -5.3709141E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   1.36     -0.376      0.165E-01 -0.459E-03 -0.657E-03
{SCF_istep: 11 , Vnl|psi>: 88 , wall_time: '  0.17 [s] '} <<< TIME

 ITER STEP NUMBER    12
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 47
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 12  -249.72993197835    -6.690E-11 3.661E-06 1.565E-08
 scprqt: <Vxc>= -5.3709129E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   1.22     -0.255      0.339E-01  0.262E-02  0.423E-03
{SCF_istep: 12 , Vnl|psi>: 88 , wall_time: '  0.16 [s] '} <<< TIME

 ITER STEP NUMBER    13
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 46
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 13  -249.72993197836    -1.575E-11 7.890E-06 4.240E-10
 scprqt: <Vxc>= -5.3709122E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   1.05     -0.171E-02 -0.686E-01  0.272E-01 -0.338E-02
{SCF_istep: 13 , Vnl|psi>: 88 , wall_time: '  0.16 [s] '} <<< TIME

 ITER STEP NUMBER    14
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 46
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 14  -249.72993197836    -7.105E-13 2.551E-06 9.990E-12
 scprqt: <Vxc>= -5.3709122E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   1.16     -0.181      0.333E-01 -0.694E-02 -0.996E-03
{SCF_istep: 14 , Vnl|psi>: 88 , wall_time: '  0.17 [s] '} <<< TIME

 ITER STEP NUMBER    15
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 48
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 15  -249.72993197836     1.137E-13 5.523E-06 6.572E-13
 scprqt: <Vxc>= -5.3709122E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   1.28     -0.348      0.705E-01 -0.246E-02 -0.116E-02
{SCF_istep: 15 , Vnl|psi>: 88 , wall_time: '  0.16 [s] '} <<< TIME

 ITER STEP NUMBER    16
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 46
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 16  -249.72993197836    -1.705E-13 1.791E-06 1.828E-13
 scprqt: <Vxc>= -5.3709122E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   1.04      0.106     -0.167      0.279E-01 -0.668E-02
{SCF_istep: 16 , Vnl|psi>: 87 , wall_time: '  0.17 [s] '} <<< TIME

 ITER STEP NUMBER    17
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 49
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 17  -249.72993197836    -6.537E-13 3.877E-06 5.763E-14
 scprqt: <Vxc>= -5.3709122E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=  0.581      0.502     -0.634E-01 -0.191E-01  0.103E-02
{SCF_istep: 17 , Vnl|psi>: 84 , wall_time: '  0.16 [s] '} <<< TIME

 ITER STEP NUMBER    18
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 45
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 18  -249.72993197836     5.684E-14 1.259E-06 6.942E-15
 scprqt: <Vxc>= -5.3709122E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=  0.167      0.477      0.429     -0.558E-01 -0.167E-01
{SCF_istep: 18 , Vnl|psi>: 84 , wall_time: '  0.16 [s] '} <<< TIME

 ITER STEP NUMBER    19
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 49
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 19  -249.72993197836    -7.105E-13 2.723E-06 6.719E-14
 scprqt: <Vxc>= -5.3709122E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=  -1.05      0.965       1.13     -0.365E-01 -0.221E-01
{SCF_istep: 19 , Vnl|psi>: 84 , wall_time: '  0.21 [s] '} <<< TIME

 ITER STEP NUMBER    20
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 49
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 20  -249.72993197836     2.842E-13 8.851E-07 9.248E-14
 scprqt: <Vxc>= -5.3709122E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)= -0.630      0.602      0.634      0.282      0.160
{SCF_istep: 20 , Vnl|psi>: 84 , wall_time: '  0.20 [s] '} <<< TIME

 ITER STEP NUMBER    21
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 47
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 21  -249.72993197836    -4.832E-13 1.911E-06 1.088E-13
 scprqt: <Vxc>= -5.3709122E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   1.51      -1.93      0.793E-01   1.17      0.104
{SCF_istep: 21 , Vnl|psi>: 84 , wall_time: '  0.17 [s] '} <<< TIME

 ITER STEP NUMBER    22
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 49
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 22  -249.72993197836    -2.558E-13 6.216E-07 2.516E-14
 scprqt: <Vxc>= -5.3709122E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)= -0.189       1.68      -1.93     -0.334E-01   1.37
{SCF_istep: 22 , Vnl|psi>: 84 , wall_time: '  0.17 [s] '} <<< TIME

 ITER STEP NUMBER    23
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 48
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 23  -249.72993197836     1.279E-12 1.341E-06 7.406E-14
 scprqt: <Vxc>= -5.3709122E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=  -3.93       2.39       4.56      -2.34      0.344
{SCF_istep: 23 , Vnl|psi>: 84 , wall_time: '  0.17 [s] '} <<< TIME

 ITER STEP NUMBER    24
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 48
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 24  -249.72993197836    -1.421E-12 4.362E-07 8.313E-14
 scprqt: <Vxc>= -5.3709122E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=  0.625      -5.85       4.19       2.59     -0.982
{SCF_istep: 24 , Vnl|psi>: 84 , wall_time: '  0.16 [s] '} <<< TIME

 ITER STEP NUMBER    25
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 49
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 25  -249.72993197836     3.695E-13 9.401E-07 3.194E-13
 scprqt: <Vxc>= -5.3709122E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   2.52      -4.09      -1.23       4.00      0.346
{SCF_istep: 25 , Vnl|psi>: 84 , wall_time: '  0.17 [s] '} <<< TIME

 ITER STEP NUMBER    26
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 49
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 26  -249.72993197836     1.990E-13 3.059E-07 1.739E-13
 scprqt: <Vxc>= -5.3709122E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   1.02       1.96      -3.36      -3.41       5.05
{SCF_istep: 26 , Vnl|psi>: 84 , wall_time: '  0.17 [s] '} <<< TIME

 ITER STEP NUMBER    27
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 46
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 27  -249.72993197836    -3.411E-13 6.590E-07 2.536E-13
 scprqt: <Vxc>= -5.3709122E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   1.26     -0.503     -0.206E-01 -0.124      -2.23
{SCF_istep: 27 , Vnl|psi>: 84 , wall_time: '  0.16 [s] '} <<< TIME

 ITER STEP NUMBER    28
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 47
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 28  -249.72993197836     1.137E-13 2.144E-07 1.837E-13
 scprqt: <Vxc>= -5.3709122E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=  0.772      0.389     -0.274      0.280     -0.692
{SCF_istep: 28 , Vnl|psi>: 84 , wall_time: '  0.17 [s] '} <<< TIME

 ITER STEP NUMBER    29
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 48
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 29  -249.72993197836    -1.705E-13 4.617E-07 2.713E-13
 scprqt: <Vxc>= -5.3709122E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=  0.379      0.655     -0.376E-01  0.127      0.406
{SCF_istep: 29 , Vnl|psi>: 84 , wall_time: '  0.16 [s] '} <<< TIME

 ITER STEP NUMBER    30
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 48
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 30  -249.72993197836     2.842E-14 1.502E-07 2.218E-13
 scprqt: <Vxc>= -5.3709122E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=   5.44      -7.50       3.98      0.871E-01 -0.789
{SCF_istep: 30 , Vnl|psi>: 84 , wall_time: '  0.16 [s] '} <<< TIME

 ITER STEP NUMBER    31
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 48
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 31  -249.72993197836    -8.527E-14 3.235E-07 2.125E-13
 scprqt: <Vxc>= -5.3709122E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=  0.392       3.79      -6.51       2.85      0.933
{SCF_istep: 31 , Vnl|psi>: 84 , wall_time: '  0.17 [s] '} <<< TIME

 ITER STEP NUMBER    32
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 48
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 32  -249.72993197836    -3.695E-13 1.052E-07 2.116E-13
 scprqt: <Vxc>= -5.3709122E-01 hartree

 Pulay update with  7 previous iterations:
 mixing of old trial potential: alpha(m:m-4)=  0.800      0.424       1.44      -5.87       3.79
{SCF_istep: 32 , Vnl|psi>: 84 , wall_time: '  0.16 [s] '} <<< TIME

 ITER STEP NUMBER    33
 newocc: new Fermi energy is       0.524703 , with nelect=     32.000000, Number of bisection calls: 47
 mkrho: echo density (plane-wave part only)
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
 ETOT 33  -249.72993197836     3.695E-13 9.746E-08 2.464E-13
 scprqt: <Vxc>= -5.3709122E-01 hartree

 At SCF step   33   max residual=  9.75E-08 < tolwfr=  1.00E-07 =>converged.
 
 -------------------------------------------------------------------------------------------------
 Ekinetic   = :     1.119158E+02 Ha ,    3.045384E+03 eV
 Evext_l    = :    -2.077188E+02 Ha ,   -5.652317E+03 eV
 Epsp_core  = :     6.743033E+00 Ha ,    1.834873E+02 eV
 Ehartree   = :     6.097841E+01 Ha ,    1.659307E+03 eV
 Exc_ks     = :    -3.491476E+01 Ha ,   -9.500788E+02 eV
 Enn        = :    -1.738149E+02 Ha ,   -4.729744E+03 eV
 -------------------------------------------------------------------------------------------------
 Etot       = :    -2.497297E+02 Ha ,   -6.795490E+03 eV
 -------------------------------------------------------------------------------------------------

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  2.19972622E-02  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  2.19972622E-02  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  1.89413505E-02  sigma(2 1)=  9.02722558E-04


 fftdatar_write: About to write data to: tspin_2o_DEN with iomode: IO_MODE_FORTRAN
 IO operation , wall:  0.00 [s] , cpu:  0.00 [s] <<< TIME
 Integrated electronic and magnetization densities in atomic spheres:
 ---------------------------------------------------------------------
 Radius=ratsph(iatom), smearing ratsm=  0.0000. Diff(up-dn)=approximate z local magnetic moment.
 Atom    Radius    up_density   dn_density  Total(up+dn)  Diff(up-dn)
    1   2.00000     7.748236     6.575029     14.323265     1.173206
    2   2.00000     6.575029     7.748236     14.323265    -1.173206
 ---------------------------------------------------------------------
  Sum:             14.323265    14.323265     28.646531     0.000000
 Total magnetization (from the atomic spheres):             0.000000
 Total magnetization (exact up - dn):                       0.000000
- Creating HDf5 file WITHOUT MPI-IO support: tspin_2o_GSR.nc
================================================================================

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

 Mean square residual over all n,k,spin=   20.271E-09; max=  97.461E-09
   0.1250  0.1250  0.2500    1  9.28721E-08 kpt; spin; max resid(k); each band:
  2.12E-08 2.89E-08 2.09E-09 9.17E-08 1.01E-08 1.16E-08 1.34E-08 7.96E-09
  9.29E-08 3.05E-09 1.85E-09 2.57E-09 1.95E-09 2.74E-09 4.93E-09 4.43E-09
  5.02E-09 4.27E-09 4.13E-09 3.86E-09
   0.3750  0.1250  0.2500    1  9.03939E-08 kpt; spin; max resid(k); each band:
  2.01E-08 3.02E-08 3.20E-09 7.79E-09 9.04E-08 1.30E-08 2.31E-09 1.04E-08
  1.15E-08 2.93E-09 3.35E-09 4.13E-09 2.93E-09 8.49E-09 5.89E-09 1.09E-08
  1.85E-08 1.13E-08 5.00E-08 6.08E-08
   0.1250  0.3750  0.2500    1  8.77902E-08 kpt; spin; max resid(k); each band:
  1.90E-08 2.26E-08 8.24E-08 2.06E-09 1.00E-08 7.34E-09 1.10E-08 1.38E-08
  2.54E-09 4.23E-09 2.95E-09 2.33E-09 4.64E-09 2.46E-08 7.44E-08 4.76E-08
  2.44E-08 1.41E-08 8.78E-08 8.31E-08
   0.3750  0.3750  0.2500    1  9.74606E-08 kpt; spin; max resid(k); each band:
  1.79E-08 2.30E-08 8.54E-08 3.33E-09 7.66E-09 1.30E-08 7.50E-09 2.27E-09
  3.06E-09 3.11E-09 3.44E-09 4.41E-09 1.06E-08 1.12E-08 9.08E-09 1.39E-08
  2.38E-08 4.73E-08 6.59E-09 9.75E-08

   outwf: writing wavefunctions to: tspin_2o_WFK with iomode: IO_MODE_FORTRAN_MASTER
 WFK output , wall:  0.00 [s] , cpu:  0.00 [s] <<< TIME
 prteigrs : about to open file tspin_2o_EIG
 Fermi (or HOMO) energy (hartree) =   0.52470   Average Vxc (hartree)=  -0.53709
 Eigenvalues (hartree) for nkpt=   4  k points:
 kpt#   1, nband= 20, wtk=  0.25000, kpt=  0.1250  0.1250  0.2500 (reduced coord)
  -2.75606   -2.71227   -1.51270   -1.50656   -1.50211   -1.46164   -1.45614   -1.45485
   0.25613    0.34136    0.38202    0.41368    0.41915    0.46180    0.48400    0.50628
   0.52100    0.54004    0.56337    0.64500
      occupation numbers for kpt#   1
   2.00000    2.00000    2.00000    2.00000    2.00000    2.00000    2.00000    2.00000
   2.00000    2.00000    2.00000    2.00000    2.00000    2.00000    2.00000    2.00000
   1.95186    0.00000    0.00000    0.00000
 kpt#   2, nband= 20, wtk=  0.25000, kpt=  0.3750  0.1250  0.2500 (reduced coord)
  -2.75464   -2.71137   -1.51220   -1.50800   -1.50473   -1.46299   -1.45928   -1.45307
   0.32856    0.37708    0.38434    0.41863    0.43812    0.46185    0.47773    0.48786
   0.53599    0.55610    0.56791    0.70141
      occupation numbers for kpt#   2
   2.00000    2.00000    2.00000    2.00000    2.00000    2.00000    2.00000    2.00000
   2.00000    2.00000    2.00000    2.00000    2.00000    2.00000    2.00000    2.00000
   0.00002    0.00000    0.00000    0.00000
 kpt#   3, nband= 20, wtk=  0.25000, kpt=  0.1250  0.3750  0.2500 (reduced coord)
  -2.75500   -2.71107   -1.51290   -1.51027   -1.50016   -1.46117   -1.46021   -1.45489
   0.33261    0.35622    0.37694    0.39588    0.42749    0.46481    0.51112    0.52735
   0.53782    0.55415    0.58752    0.72580
      occupation numbers for kpt#   3
   2.00000    2.00000    2.00000    2.00000    2.00000    2.00000    2.00000    2.00000
   2.00000    2.00000    2.00000    2.00000    2.00000    2.00000    2.00000    0.13190
   0.00000    0.00000    0.00000    0.00000
 kpt#   4, nband= 20, wtk=  0.25000, kpt=  0.3750  0.3750  0.2500 (reduced coord)
  -2.75404   -2.71077   -1.51249   -1.51132   -1.50778   -1.46355   -1.46101   -1.45831
   0.34491    0.35854    0.37093    0.39402    0.47018    0.48894    0.50795    0.52157
   0.55221    0.56554    0.60554    0.81577
      occupation numbers for kpt#   4
   2.00000    2.00000    2.00000    2.00000    2.00000    2.00000    2.00000    2.00000
   2.00000    2.00000    2.00000    2.00000    2.00000    2.00000    2.00000    1.91621
   0.00000    0.00000    0.00000    0.00000
 Total charge density [el/Bohr^3]
)     Maximum=    2.9613E+00  at reduced coord.    0.5000    0.8750    0.5000
)Next maximum=    2.9613E+00  at reduced coord.    0.5000    0.1250    0.5000
)     Minimum=    2.3952E-02  at reduced coord.    0.5000    0.5000    0.0000
)Next minimum=    2.3952E-02  at reduced coord.    0.0000    0.5000    0.5000
   Integrated=    3.2000E+01
 Spin up density      [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.9167    0.9167    0.0000
)Next maximum=    1.5771E+00  at reduced coord.    0.0833    0.9167    0.0000
)     Minimum=    1.1788E-02  at reduced coord.    0.5000    0.5000    0.0000
)Next minimum=    1.1975E-02  at reduced coord.    0.5000    0.5000    0.0333
   Integrated=    1.6000E+01
 Spin down density    [el/Bohr^3]
)     Maximum=    1.5771E+00  at reduced coord.    0.5833    0.9167    0.5000
)Next maximum=    1.5771E+00  at reduced coord.    0.4167    0.9167    0.5000
)     Minimum=    1.1788E-02  at reduced coord.    0.0000    0.5000    0.5000
)Next minimum=    1.1975E-02  at reduced coord.    0.0000    0.5000    0.4667
   Integrated=    1.6000E+01
 Magnetization (spin up - spin down) [el/Bohr^3]
)     Maximum=    3.1883E-01  at reduced coord.    0.8750    0.8750    0.0000
)Next maximum=    3.1883E-01  at reduced coord.    0.1250    0.8750    0.0000
)     Minimum=   -3.1883E-01  at reduced coord.    0.3750    0.1250    0.5000
)Next minimum=   -3.1883E-01  at reduced coord.    0.6250    0.1250    0.5000
   Integrated=    0.0000E+00
 Relative magnetization (=zeta, between -1 and 1)
)     Maximum=    2.0506E-01  at reduced coord.    0.7917    0.7917    0.0000
)Next maximum=    2.0506E-01  at reduced coord.    0.2083    0.7917    0.0000
)     Minimum=   -2.0506E-01  at reduced coord.    0.2917    0.2083    0.5000
)Next minimum=   -2.0506E-01  at reduced coord.    0.7083    0.2083    0.5000

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  2.19972622E-02  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  2.19972622E-02  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  1.89413505E-02  sigma(2 1)=  9.02722558E-04

-Cartesian components of stress tensor (GPa)         [Pressure= -6.1721E+02 GPa]
- sigma(1 1)=  6.47181689E+02  sigma(3 2)=  0.00000000E+00
- sigma(2 2)=  6.47181689E+02  sigma(3 1)=  0.00000000E+00
- sigma(3 3)=  5.57273677E+02  sigma(2 1)=  2.65590101E+01
 dataset: 1 , wall:  8.58 [s] , cpu: 21.70 [s] <<< TIME

== END DATASET(S) ==============================================================
================================================================================
  
 -outvars: echo values of variables after computation  --------
 
 These variables are accessible in NetCDF format (tspin_2o_OUT.nc)

            acell      6.6000000000E+00  6.6000000000E+00  6.6000000000E+00 Bohr
              amu      5.58470000E+01
             ecut      2.50000000E+01 Hartree
           etotal     -2.4972993198E+02
            fcart     -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
                      -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-          fftalg         312
              ixc       -1012
              kpt      1.25000000E-01  1.25000000E-01  2.50000000E-01
                       3.75000000E-01  1.25000000E-01  2.50000000E-01
                       1.25000000E-01  3.75000000E-01  2.50000000E-01
                       3.75000000E-01  3.75000000E-01  2.50000000E-01
         kptrlatt        4    0    0      0    4    0      0    0    2
          kptrlen      1.32000000E+01
P           mkmem           4
            natom           2
            nband          20
            ngfft          24      24      30
             nkpt           4
           nspden           2
            nstep          70
             nsym          16
           ntypat           1
              occ      2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
                       2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
                       2.000000  2.000000  2.000000  2.000000  1.951859  0.000000
                       0.000000  0.000000
                       2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
                       2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
                       2.000000  2.000000  2.000000  2.000000  0.000025  0.000000
                       0.000000  0.000000
                       2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
                       2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
                       2.000000  2.000000  1.999997  0.131903  0.000004  0.000000
                       0.000000  0.000000
                       2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
                       2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
                       2.000000  2.000000  2.000000  1.916211  0.000000  0.000000
                       0.000000  0.000000
           occopt           3
           prtdos           1
            rprim      5.0000000000E-01 -5.0000000000E-01  0.0000000000E+00
                       5.0000000000E-01  5.0000000000E-01  0.0000000000E+00
                       0.0000000000E+00  0.0000000000E+00  1.0000000000E+00
           shiftk      5.00000000E-01  5.00000000E-01  5.00000000E-01
          spgroup          47
           spinat      0.0000000000E+00  0.0000000000E+00  4.0000000000E+00
                       0.0000000000E+00  0.0000000000E+00 -4.0000000000E+00
           strten      2.1997262204E-02  2.1997262204E-02  1.8941350464E-02
                       0.0000000000E+00  0.0000000000E+00  9.0272255826E-04
           symafm        1   -1    1   -1    1   -1    1   -1    1   -1
                         1   -1    1   -1    1   -1
           symrel      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 -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
            tnons      0.0000000  0.0000000  0.0000000     0.5000000 -0.0000000  0.5000000
                       0.0000000  0.0000000  0.0000000     0.5000000 -0.0000000  0.5000000
                       0.0000000  0.0000000  0.0000000     0.5000000 -0.0000000  0.5000000
                       0.0000000  0.0000000  0.0000000     0.5000000 -0.0000000  0.5000000
                       0.0000000  0.0000000  0.0000000     0.5000000 -0.0000000  0.5000000
                       0.0000000  0.0000000  0.0000000     0.5000000 -0.0000000  0.5000000
                       0.0000000  0.0000000  0.0000000     0.5000000 -0.0000000  0.5000000
                       0.0000000  0.0000000  0.0000000     0.5000000 -0.0000000  0.5000000
           tolwfr      1.00000000E-07
           tsmear      1.00000000E-03 Hartree
            typat      1  1
              wtk        0.25000    0.25000    0.25000    0.25000
           xangst      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       8.7314239417E-01 -8.7314239417E-01  1.7462847883E+00
            xcart      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       1.6500000000E+00 -1.6500000000E+00  3.3000000000E+00
             xred      0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
                       5.0000000000E-01 -6.5183548794E-18  5.0000000000E-01
            znucl       26.00000

================================================================================
 Shubnikov space group type IV
 symspgr: spgroup=  47  Pm m m   (=D2h^1)
 symspgr: optical characteristics = uniaxial
 However, the axis has not been found. Sorry for this.
 Magnetic group, Shubnikov type IV
 Fedorov space group Pm m m (# 47)
 Magnetic Bravais lattice tP_C (primitive tetrag., C-magnetic, #24)

================================================================================
  
 Proc.   0 individual time (sec): cpu=         21.7  wall=          8.6

 Calculation completed.
.Delivered   0 WARNINGs and   2 COMMENTs to log file.

--- !FinalSummary
program: abinit
version: 10.4.7-d
start_datetime: Mon Jan 26 22:16:31 2026
end_datetime: Mon Jan 26 22:16:40 2026
overall_cpu_time:          21.7
overall_wall_time:           8.6
exit_requested_by_user: no 
timelimit: 0
pseudos: 
    Fe  : 1871b6703c6b0009b592e26259a9bd91
usepaw: 0
mpi_procs: 1
omp_threads: 10
num_warnings: 0
num_comments: 2
...
