 vasp.6.3.2 08Feb23 (build Aug 08 2023 12:00:00) complex

  running on    1 total cores
  distrk:  each k-point on    1 cores,    1 groups
  distr:  one band on NCORES_PER_BAND=   1 cores,    1 groups

  POTCAR:    PAW_PBE H 15Jun2001
    VRHFIN =H: 1s1
    TITEL  = PAW_PBE H 15Jun2001
  POTCAR:    PAW_PBE O 15Jun2001
    VRHFIN =O: 2s2p4
    TITEL  = PAW_PBE O 15Jun2001

  ions per type =               2   1

  NIONS =       3

  direct lattice vectors                 reciprocal lattice vectors
     10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
      0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
      0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

 ----------------------------------- Iteration   1(   1)  ---------------------------------------

    DAV:   1    -0.12E+02    0.5E+00    0.5E+00    0.5E+00

 number of electron      10.0000000 magnetization        1.0000000
 augmentation part        2.0000000 magnetization        1.0000000

 total charge

# of ion       s       p       d       tot
------------------------------------------
    1     0.000   0.000   0.000   1.000
    2     0.000   0.000   0.000   1.000
    3     1.000   3.000   0.000   4.000
--------------------------------------------------
tot         1.000   3.000   0.000   6.000

 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1     0.000   0.000   0.000   0.100
    2     0.000   0.000   0.000   0.100
    3     0.000   0.000   0.000   0.800
--------------------------------------------------
tot         0.000   0.000   0.000   1.000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction     XX          YY          ZZ          XY          YZ          ZX
  ---------------------------------------------------------------------------
    Alpha Z       0.00        0.00        0.00
    Ewald        -500.00     -500.00     -500.00      0.00        0.00        0.00
  ---------------------------------------------------------------------------
    Total         500.00      500.00      500.00      0.00        0.00        0.00
    in kB         1602.1766208000 3204.3532416000 801.0883104000 400.5441552000 200.2720776000 100.1360388000
    external pressure =      500.00 kB  Pullay stress =        0.00 kB

  -----------------------------------------------------------------------------
    POSITION                                       TOTAL-FORCE (eV/Angst)
  -----------------------------------------------------------------------------
      5.00000000   7.50000000   5.00000000   0.20000000  -0.10000000  0.00000000
      7.50000000   5.00000000   5.00000000   -0.10000000  0.05000000  0.00000000
      5.00000000   5.00000000   5.00000000   -0.10000000  0.00000000  0.05000000
  -----------------------------------------------------------------------------
     total drift:                                0.00000000   0.00000000   0.00000000

  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  -------------------------------------------------------------------
    free  energy   TOTEN  =       -76.40100000 eV

    energy  without entropy=       -76.40000000  energy(sigma->0) =       -76.40000000


 ----------------------------------- Iteration   2(   2)  ---------------------------------------

    DAV:   1    -0.12E+02    0.5E+00    0.5E+00    0.5E+00

 number of electron      10.0000000 magnetization        0.9900000
 augmentation part        2.0000000 magnetization        0.9900000

 total charge

# of ion       s       p       d       tot
------------------------------------------
    1     0.000   0.000   0.000   1.000
    2     0.000   0.000   0.000   1.000
    3     1.000   3.000   0.000   4.000
--------------------------------------------------
tot         1.000   3.000   0.000   6.000

 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1     0.000   0.000   0.000   0.110
    2     0.000   0.000   0.000   0.090
    3     0.000   0.000   0.000   0.790
--------------------------------------------------
tot         0.000   0.000   0.000   0.990

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction     XX          YY          ZZ          XY          YZ          ZX
  ---------------------------------------------------------------------------
    Alpha Z       0.00        0.00        0.00
    Ewald        -500.00     -500.00     -500.00      0.00        0.00        0.00
  ---------------------------------------------------------------------------
    Total         500.00      500.00      500.00      0.00        0.00        0.00
    in kB         1602.1766208000 3204.3532416000 801.0883104000 400.5441552000 200.2720776000 100.1360388000
    external pressure =      500.00 kB  Pullay stress =        0.00 kB

  -----------------------------------------------------------------------------
    POSITION                                       TOTAL-FORCE (eV/Angst)
  -----------------------------------------------------------------------------
      5.00000000   7.30000000   5.00000000   0.10000000  -0.05000000  0.00000000
      7.30000000   5.00000000   5.00000000   -0.05000000  0.02000000  0.00000000
      5.00000000   5.00000000   5.00000000   -0.05000000  0.00000000  0.02000000
  -----------------------------------------------------------------------------
     total drift:                                0.00000000   0.00000000   0.00000000

  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  -------------------------------------------------------------------
    free  energy   TOTEN  =       -76.41100000 eV

    energy  without entropy=       -76.41000000  energy(sigma->0) =       -76.41000000


 ----------------------------------- Iteration   3(   3)  ---------------------------------------

    DAV:   1    -0.12E+02    0.5E+00    0.5E+00    0.5E+00

 number of electron      10.0000000 magnetization        0.9800000
 augmentation part        2.0000000 magnetization        0.9800000

 total charge

# of ion       s       p       d       tot
------------------------------------------
    1     0.000   0.000   0.000   1.000
    2     0.000   0.000   0.000   1.000
    3     1.000   3.000   0.000   4.000
--------------------------------------------------
tot         1.000   3.000   0.000   6.000

 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1     0.000   0.000   0.000   0.120
    2     0.000   0.000   0.000   0.080
    3     0.000   0.000   0.000   0.780
--------------------------------------------------
tot         0.000   0.000   0.000   0.980

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction     XX          YY          ZZ          XY          YZ          ZX
  ---------------------------------------------------------------------------
    Alpha Z       0.00        0.00        0.00
    Ewald        -500.00     -500.00     -500.00      0.00        0.00        0.00
  ---------------------------------------------------------------------------
    Total         500.00      500.00      500.00      0.00        0.00        0.00
    in kB         1602.1766208000 3204.3532416000 801.0883104000 400.5441552000 200.2720776000 100.1360388000
    external pressure =      500.00 kB  Pullay stress =        0.00 kB

  -----------------------------------------------------------------------------
    POSITION                                       TOTAL-FORCE (eV/Angst)
  -----------------------------------------------------------------------------
      5.00000000   7.40000000   5.00000000   0.01000000  -0.01000000  0.00000000
      7.40000000   5.00000000   5.00000000   -0.01000000  0.00500000  0.00000000
      5.00000000   5.00000000   5.00000000   -0.01000000  0.00000000  0.00500000
  -----------------------------------------------------------------------------
     total drift:                                0.00000000   0.00000000   0.00000000

  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  -------------------------------------------------------------------
    free  energy   TOTEN  =       -76.42100000 eV

    energy  without entropy=       -76.42000000  energy(sigma->0) =       -76.42000000
