
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   thorkong@node026.cluster
Date:   Wed Nov  2 12:59:56 2022
Arch:   x86_64
Pid:    84254
Python: 3.10.5
gpaw:   /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.0)
scipy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.8.1)
libxc:  5.2.3
units:  Angstrom and eV
cores: 8
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  basis: dzp
  kpts: [1 1 1]
  mode: {ecut: 600.0,
         name: pw}
  xc: BEEF-vdW

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Cl-setup:
  name: Chlorine
  id: 726897f06f34e53cf8e33b5885a02604
  Z: 17.0
  valence: 7
  core: 10
  charge: 0.0
  file: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/Cl.PBE.gz
  compensation charges: gauss, rc=0.25, lmax=2
  cutoffs: 1.40(filt), 1.49(core),
  valence states:
                energy  radius
    3s(2.00)   -20.689   0.794
    3p(5.00)    -8.594   0.794
    *s           6.523   0.794
    *p          18.617   0.794
    *d           0.000   0.794

  LCAO basis set for Cl:
    Name: dzp
    File: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/Cl.dzp.basis.gz
    Number of radial functions: 5
    Number of spherical harmonics: 13
      l=0, rc=5.1719 Bohr: 3s-sz confined orbital
      l=1, rc=6.2656 Bohr: 3p-sz confined orbital
      l=0, rc=2.8281 Bohr: 3s-dz split-valence wave
      l=1, rc=3.5156 Bohr: 3p-dz split-valence wave
      l=2, rc=6.2656 Bohr: d-type Gaussian polarization

Reference energy: -25109.898791

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 54735 (reduced to 27368)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=4x2, blocksize=1
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 45*45*175 grid
  Fine grid: 90*90*350 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 90*90*350 grid
  Using the BEEF-vdW Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 236.36 MiB
  Calculator: 41.55 MiB
    Density: 19.55 MiB
      Arrays: 8.85 MiB
      Localized functions: 7.23 MiB
      Mixer: 3.47 MiB
    Hamiltonian: 5.93 MiB
      Arrays: 5.79 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.15 MiB
    Wavefunctions: 16.07 MiB
      Arrays psit_nG: 3.34 MiB
      Eigensolver: 5.43 MiB
      Projections: 0.00 MiB
      Projectors: 0.37 MiB
      PW-descriptor: 6.93 MiB

Total number of cores used: 8
Domain decomposition: 1 x 2 x 4

Number of atoms: 2
Number of atomic orbitals: 26
Number of bands in calculation: 8
Number of valence electrons: 14
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  8 bands from LCAO basis set

                
                
                
                
       Cl       
                
                
                
                

Positions:
   0 Cl     5.510953    3.021855   22.680296    ( 0.0000,  0.0000,  0.0000)
   1 Cl     5.510953    3.021855   23.380296    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:01:12   212.299692
iter:   2 13:01:21   211.635037  +0.36  -0.62
iter:   3 13:01:36   209.510077  -0.28  -0.62
iter:   4 13:01:49   214.661381  +0.54  -0.55
iter:   5 13:01:58   215.169431  -0.77  -0.96
iter:   6 13:02:07   214.669993  -0.59  -0.96
iter:   7 13:02:16   214.270871  -0.86  -0.92
iter:   8 13:02:25   214.759560  -0.72  -1.09
iter:   9 13:02:34   214.732442  -2.15  -1.48
iter:  10 13:02:43   214.428688  -0.82  -1.48
iter:  11 13:03:01   214.453083  -1.87  -1.28
iter:  12 13:03:11   214.765047  -0.80  -1.24
iter:  13 13:03:20   214.739846  -1.56  -1.97
iter:  14 13:03:29   214.733437  -2.12  -1.82
iter:  15 13:03:38   214.732007  -2.56  -1.76
iter:  16 13:03:47   214.745555  -2.94  -1.71
iter:  17 13:03:56   214.754600  -2.80  -1.87
iter:  18 13:04:14   214.758025  -2.95  -2.08
iter:  19 13:04:24   214.758757c -3.05  -2.33
iter:  20 13:04:33   214.758619c -4.10  -2.62
iter:  21 13:04:42   214.758654c -3.92  -2.70
iter:  22 13:04:51   214.758583c -4.22  -2.96
iter:  23 13:05:00   214.758467c -4.01  -2.98
iter:  24 13:05:09   214.758529c -5.01  -2.83
iter:  25 13:05:23   214.758530c -4.60  -3.00
iter:  26 13:05:36   214.758524c -5.20  -3.32
iter:  27 13:05:46   214.758530c -6.08  -3.24
iter:  28 13:05:55   214.758514c -5.58  -3.27
iter:  29 13:06:04   214.758548c -5.34  -3.28
iter:  30 13:06:13   214.758549c -6.18  -3.42
iter:  31 13:06:22   214.758533c -5.66  -3.42
iter:  32 13:06:30   214.758528c -6.17  -3.55
iter:  33 13:06:47   214.758527c -6.61  -3.60
iter:  34 13:06:57   214.758527c -6.64  -3.64
iter:  35 13:07:06   214.758521c -6.79  -3.74
iter:  36 13:07:14   214.758517c -6.69  -3.75
iter:  37 13:07:56   214.758518c -7.18  -3.78
iter:  38 13:08:19   214.758519c -6.63  -3.80
iter:  39 13:08:27   214.758512c -7.01  -4.02c
iter:  40 13:08:36   214.758511c -7.27  -4.23c
iter:  41 13:08:45   214.758510c -7.12  -4.26c
iter:  42 13:08:54   214.758511c -7.29  -4.31c
iter:  43 13:09:03   214.758514c -7.15  -4.39c
iter:  44 13:09:20   214.758514c -7.28  -4.67c
iter:  45 13:09:30   214.758514c -7.30  -4.68c
iter:  46 13:09:38   214.758513c -7.20  -4.62c
iter:  47 13:09:47   214.758513c -7.29  -4.74c
iter:  48 13:09:56   214.758513c -7.31  -4.71c
iter:  49 13:10:05   214.758513c -7.31  -4.63c
iter:  50 13:10:14   214.758513c -7.32  -4.57c
iter:  51 13:10:31   214.758513c -7.33  -4.53c
iter:  52 13:10:41   214.758513c -7.33  -4.50c
iter:  53 13:11:03   214.758513c -7.35  -4.48c
iter:  54 13:11:49   214.758513c -7.35  -4.44c
iter:  55 13:11:59   214.758513c -7.36  -4.44c
iter:  56 13:12:08   214.758513c -7.38  -4.40c
iter:  57 13:12:17   214.758513c -7.38  -4.36c
iter:  58 13:12:26   214.758513c -7.39  -4.33c
iter:  59 13:12:35   214.758513c -7.39  -4.31c
iter:  60 13:12:43   214.758513c -7.39  -4.29c
iter:  61 13:12:52   214.758513c -7.41c -4.26c

Converged after 61 iterations.

Dipole moment: (-0.010870, -0.012159, 0.000026) |e|*Ang

Energy contributions relative to reference atoms: (reference = -25109.898791)

Kinetic:       +471.958798
Potential:     -146.554687
External:        +0.000000
XC:            -122.272912
Entropy (-ST):   -0.280873
Local:          +11.767749
--------------------------
Free energy:   +214.618076
Extrapolated:  +214.758513

 Band  Eigenvalues  Occupancy
    0    -27.45260    2.00000
    1    -26.11028    2.00000
    2    -26.10979    2.00000
    3    -17.13470    2.00000
    4     -5.98768    2.00000
    5     -4.10090    1.99480
    6     -3.50673    1.00380
    7     -3.50625    1.00140

Fermi level: -3.50597


Forces in eV/Ang:
  0 Cl   -0.00354    0.00010 -962.63250
  1 Cl   -0.00326    0.00015  962.63310

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                
                
                
       Cl       
                
       Cl       
                
                
                

Positions:
   0 Cl     5.510952    3.021855   22.480296    ( 0.0000,  0.0000,  0.0000)
   1 Cl     5.510952    3.021855   23.580296    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:13:13   -20.628670  +1.40
iter:   2 13:13:22   -21.242745  +0.02  -0.63
iter:   3 13:13:31   -24.118236  -0.26  -0.63
iter:   4 13:13:39   -20.735061  +0.32  -0.48
iter:   5 13:13:48   -20.811627  -0.99  -1.11
iter:   6 13:13:57   -22.151537  -0.49  -1.11
iter:   7 13:14:05   -21.073478  -1.02  -0.95
iter:   8 13:14:22   -20.812197  -1.14  -1.27
iter:   9 13:14:32   -20.791826  -1.88  -1.66
iter:  10 13:14:40   -20.772333  -1.49  -1.79
iter:  11 13:14:49   -20.764942  -3.19  -2.07
iter:  12 13:14:57   -20.764424  -3.82  -2.35
iter:  13 13:15:06   -20.763656c -3.32  -2.42
iter:  14 13:15:14   -20.763429c -3.81  -2.48
iter:  15 13:15:23   -20.763413c -4.30  -2.58
iter:  16 13:15:37   -20.763399c -4.72  -2.68
iter:  17 13:15:46   -20.763441c -5.56  -3.04
iter:  18 13:15:54   -20.763370c -4.25  -2.93
iter:  19 13:16:01   -20.763359c -5.34  -3.47
iter:  20 13:16:09   -20.763358c -6.12  -3.83
iter:  21 13:16:16   -20.763358c -7.55c -3.97
iter:  22 13:16:24   -20.763358c -7.69c -4.02c

Converged after 22 iterations.

Dipole moment: (-0.004128, -0.004557, 0.000006) |e|*Ang

Energy contributions relative to reference atoms: (reference = -25109.898791)

Kinetic:       +271.169239
Potential:     -191.790108
External:        +0.000000
XC:            -100.214723
Entropy (-ST):   -0.000000
Local:           +0.072235
--------------------------
Free energy:    -20.763358
Extrapolated:   -20.763358

 Band  Eigenvalues  Occupancy
    0    -33.96807    2.00000
    1    -18.10272    2.00000
    2    -18.10272    2.00000
    3    -16.38045    2.00000
    4    -12.32902    2.00000
    5     -4.37335    2.00000
    6     -4.37335    2.00000
    7     -0.72499    0.00000

Fermi level: -2.51449

Gap: 3.648 eV
Transition (v -> c):
  (s=0, k=0, n=6, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=7, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 Cl    0.00017   -0.00020 -242.73402
  1 Cl    0.00028   -0.00020  242.73362

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                
                
                
       Cl       
                
       Cl       
                
                
                

Positions:
   0 Cl     5.511095    3.021824   22.412823    ( 0.0000,  0.0000,  0.0000)
   1 Cl     5.511099    3.021824   23.647694    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:16:31   -45.353906  -0.33
iter:   2 13:16:38   -45.337865  -1.49  -1.31
iter:   3 13:16:47   -45.221585  -1.91  -1.33
iter:   4 13:16:55   -45.147989  -1.69  -1.50
iter:   5 13:17:01   -45.146146  -2.03  -1.91
iter:   6 13:17:06   -45.134446  -2.28  -1.98
iter:   7 13:17:12   -45.134737  -3.21  -2.29
iter:   8 13:17:19   -45.135380c -2.90  -2.31
iter:   9 13:17:25   -45.134392c -3.92  -2.41
iter:  10 13:17:32   -45.134464c -5.05  -2.66
iter:  11 13:17:39   -45.134198c -3.50  -2.60
iter:  12 13:17:47   -45.134130c -4.89  -3.10
iter:  13 13:17:54   -45.134133c -6.11  -3.71
iter:  14 13:18:07   -45.134133c -5.88  -3.53
iter:  15 13:18:15   -45.134132c -6.68  -3.54
iter:  16 13:18:22   -45.134133c -5.99  -3.53
iter:  17 13:18:30   -45.134138c -5.85  -3.56
iter:  18 13:18:37   -45.134132c -5.63  -3.43
iter:  19 13:18:44   -45.134132c -6.21  -3.65
iter:  20 13:18:51   -45.134132c -6.94  -3.82
iter:  21 13:18:59   -45.134133c -6.20  -3.84
iter:  22 13:19:06   -45.134132c -6.56  -3.81
iter:  23 13:19:13   -45.134132c -7.60c -3.90
iter:  24 13:19:27   -45.134132c -7.49c -3.93
iter:  25 13:19:35   -45.134132c -6.78  -3.92
iter:  26 13:19:42   -45.134132c -7.28  -4.00
iter:  27 13:19:49   -45.134132c -7.24  -3.99
iter:  28 13:19:56   -45.134132c -7.42c -4.07c

Converged after 28 iterations.

Dipole moment: (-0.003369, -0.003742, 0.000030) |e|*Ang

Energy contributions relative to reference atoms: (reference = -25109.898791)

Kinetic:       +172.109354
Potential:     -125.019822
External:        +0.000000
XC:             -92.046226
Entropy (-ST):   -0.000000
Local:           -0.177437
--------------------------
Free energy:    -45.134132
Extrapolated:   -45.134132

 Band  Eigenvalues  Occupancy
    0    -32.78309    2.00000
    1    -16.74305    2.00000
    2    -15.84659    2.00000
    3    -15.84658    2.00000
    4    -12.65763    2.00000
    5     -4.86633    2.00000
    6     -4.86632    2.00000
    7     -1.29297    0.00000

Fermi level: -3.04499

Gap: 3.573 eV
Transition (v -> c):
  (s=0, k=0, n=6, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=7, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 Cl   -0.00047    0.00008 -129.94936
  1 Cl    0.00048   -0.00008  129.94926

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                
                
                
       Cl       
                
                
       Cl       
                
                
                

Positions:
   0 Cl     5.511517    3.021733   22.212824    ( 0.0000,  0.0000,  0.0000)
   1 Cl     5.511534    3.021730   23.847473    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:20:04   -70.145994  +0.53
iter:   2 13:20:11   -69.911115  -0.70  -0.82
iter:   3 13:20:18   -68.689142  +0.13  -0.84
iter:   4 13:20:25   -68.401682  -1.82  -1.23
iter:   5 13:20:36   -68.339200  -1.93  -1.40
iter:   6 13:20:46   -68.431078  -1.68  -1.55
iter:   7 13:20:53   -68.351824  -2.24  -1.44
iter:   8 13:21:00   -68.402097  -2.55  -1.62
iter:   9 13:21:07   -68.312892  -1.31  -1.49
iter:  10 13:21:14   -68.316563  -2.46  -2.59
iter:  11 13:21:21   -68.318211c -3.19  -2.21
iter:  12 13:21:28   -68.318896c -3.97  -2.10
iter:  13 13:21:36   -68.317922c -5.00  -2.06
iter:  14 13:21:43   -68.314495c -3.41  -2.09
iter:  15 13:21:55   -68.316526c -4.02  -2.29
iter:  16 13:22:03   -68.316563c -5.23  -2.16
iter:  17 13:22:10   -68.312656c -2.86  -2.16
iter:  18 13:22:18   -68.312793c -4.58  -2.63
iter:  19 13:22:25   -68.312586c -4.89  -2.61
iter:  20 13:22:32   -68.312724c -3.88  -2.52
iter:  21 13:22:39   -68.312839c -4.38  -2.64
iter:  22 13:22:46   -68.312822c -4.12  -2.70
iter:  23 13:22:54   -68.312783c -5.39  -2.80
iter:  24 13:23:01   -68.313569c -3.38  -2.83
iter:  25 13:23:12   -68.312849c -3.38  -2.53
iter:  26 13:23:20   -68.312844c -4.33  -2.98
iter:  27 13:23:27   -68.312799c -5.21  -3.11
iter:  28 13:23:34   -68.312795c -5.57  -3.28
iter:  29 13:23:41   -68.312830c -4.74  -3.32
iter:  30 13:23:48   -68.312847c -5.53  -3.24
iter:  31 13:23:55   -68.312827c -6.15  -3.14
iter:  32 13:24:02   -68.312854c -4.12  -3.23
iter:  33 13:24:10   -68.312800c -5.17  -3.07
iter:  34 13:24:17   -68.312802c -6.69  -3.50
iter:  35 13:24:28   -68.312798c -5.37  -3.45
iter:  36 13:24:35   -68.312799c -6.63  -3.75
iter:  37 13:24:42   -68.312799c -6.60  -3.80
iter:  38 13:24:50   -68.312799c -7.67c -3.88
iter:  39 13:24:57   -68.312800c -6.54  -3.91
iter:  40 13:25:04   -68.312799c -6.21  -3.94
iter:  41 13:25:11   -68.312799c -7.52c -4.09c

Converged after 41 iterations.

Dipole moment: (-0.002461, -0.002774, 0.000030) |e|*Ang

Energy contributions relative to reference atoms: (reference = -25109.898791)

Kinetic:        +41.843154
Potential:      -32.233222
External:        +0.000000
XC:             -77.869171
Entropy (-ST):   -0.000000
Local:           -0.053561
--------------------------
Free energy:    -68.312799
Extrapolated:   -68.312799

 Band  Eigenvalues  Occupancy
    0    -27.08266    2.00000
    1    -18.16416    2.00000
    2    -12.54972    2.00000
    3    -11.65390    2.00000
    4    -11.65390    2.00000
    5     -6.35996    2.00000
    6     -6.35996    2.00000
    7     -1.06654    0.00000

Fermi level: -3.45376

Gap: 5.293 eV
Transition (v -> c):
  (s=0, k=0, n=6, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=7, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 Cl   -0.00020    0.00004  -18.12570
  1 Cl    0.00020   -0.00004   18.12521

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                
                
                
       Cl       
                
                
       Cl       
                
                
                

Positions:
   0 Cl     5.511540    3.021729   22.191214    ( 0.0000,  0.0000,  0.0000)
   1 Cl     5.511600    3.021718   23.869009    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:25:20   -69.016422  -1.77
iter:   2 13:25:27   -69.015270  -3.04  -1.93
iter:   3 13:25:34   -69.008359  -2.67  -1.96
iter:   4 13:25:45   -69.008205  -3.36  -2.42
iter:   5 13:25:53   -69.008748c -3.69  -2.75
iter:   6 13:26:00   -69.008224c -3.49  -2.48
iter:   7 13:26:07   -69.008307c -4.33  -3.14
iter:   8 13:26:14   -69.008210c -4.52  -2.98
iter:   9 13:26:21   -69.008212c -5.91  -3.78
iter:  10 13:26:29   -69.008215c -6.57  -3.73
iter:  11 13:26:36   -69.008212c -5.42  -3.58
iter:  12 13:26:43   -69.008212c -6.85  -3.99
iter:  13 13:26:50   -69.008211c -7.18  -3.95
iter:  14 13:27:02   -69.008211c -7.83c -4.17c

Converged after 14 iterations.

Dipole moment: (-0.002457, -0.002772, 0.000024) |e|*Ang

Energy contributions relative to reference atoms: (reference = -25109.898791)

Kinetic:        +35.807900
Potential:      -27.819896
External:        +0.000000
XC:             -76.950896
Entropy (-ST):   -0.000000
Local:           -0.045319
--------------------------
Free energy:    -69.008211
Extrapolated:   -69.008211

 Band  Eigenvalues  Occupancy
    0    -26.54022    2.00000
    1    -18.32143    2.00000
    2    -12.49933    2.00000
    3    -11.36844    2.00000
    4    -11.36843    2.00000
    5     -6.49831    2.00000
    6     -6.49830    2.00000
    7     -1.05016    0.00000

Fermi level: -3.45376

Gap: 5.448 eV
Transition (v -> c):
  (s=0, k=0, n=6, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=7, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 Cl   -0.00051    0.00009  -14.25160
  1 Cl    0.00052   -0.00010   14.25189

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                
                
                
       Cl       
                
                
       Cl       
                
                
                

Positions:
   0 Cl     5.511631    3.021712   22.104776    ( 0.0000,  0.0000,  0.0000)
   1 Cl     5.511864    3.021668   23.955151    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:27:09   -70.645813  -0.62
iter:   2 13:27:15   -70.623869  -1.94  -1.34
iter:   3 13:27:20   -70.504333  -1.10  -1.36
iter:   4 13:27:25   -70.501668  -2.86  -2.15
iter:   5 13:27:29   -70.510105  -2.24  -2.24
iter:   6 13:27:34   -70.503212  -2.17  -1.89
iter:   7 13:27:39   -70.501843  -3.97  -2.39
iter:   8 13:27:44   -70.502138c -3.20  -2.62
iter:   9 13:27:48   -70.501625c -3.73  -2.60
iter:  10 13:27:53   -70.501615c -5.25  -3.28
iter:  11 13:27:58   -70.501611c -6.48  -3.39
iter:  12 13:28:03   -70.501609c -5.46  -3.45
iter:  13 13:28:08   -70.501611c -6.14  -3.61
iter:  14 13:28:12   -70.501611c -7.31  -3.54
iter:  15 13:28:17   -70.501619c -4.97  -3.58
iter:  16 13:28:22   -70.501607c -6.00  -3.43
iter:  17 13:28:27   -70.501607c -6.20  -3.92
iter:  18 13:28:31   -70.501608c -6.38  -4.53c
iter:  19 13:28:36   -70.501607c -6.56  -3.93
iter:  20 13:28:41   -70.501607c -7.21  -4.75c
iter:  21 13:28:45   -70.501607c -7.69c -4.62c

Converged after 21 iterations.

Dipole moment: (-0.002536, -0.002868, 0.000030) |e|*Ang

Energy contributions relative to reference atoms: (reference = -25109.898791)

Kinetic:        +18.875437
Potential:      -15.361875
External:        +0.000000
XC:             -74.005698
Entropy (-ST):   -0.000000
Local:           -0.009470
--------------------------
Free energy:    -70.501607
Extrapolated:   -70.501607

 Band  Eigenvalues  Occupancy
    0    -24.69942    2.00000
    1    -18.91865    2.00000
    2    -12.23594    2.00000
    3    -10.45557    2.00000
    4    -10.45557    2.00000
    5     -6.98853    2.00000
    6     -6.98852    2.00000
    7     -3.06423    0.00000

Fermi level: -4.99189

Gap: 3.924 eV
Transition (v -> c):
  (s=0, k=0, n=6, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=7, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 Cl   -0.00055    0.00010   -4.32858
  1 Cl    0.00055   -0.00010    4.32844

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                
                
                
       Cl       
                
                
       Cl       
                
                
                

Positions:
   0 Cl     5.511602    3.021717   22.070877    ( 0.0000,  0.0000,  0.0000)
   1 Cl     5.512033    3.021637   23.988932    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:28:50   -70.732848  -1.60
iter:   2 13:28:55   -70.729682  -2.92  -1.78
iter:   3 13:29:00   -70.715845  -2.20  -1.82
iter:   4 13:29:05   -70.715956  -3.72  -2.69
iter:   5 13:29:09   -70.717859c -3.13  -2.72
iter:   6 13:29:14   -70.716019c -3.12  -2.26
iter:   7 13:29:21   -70.716030c -4.54  -3.07
iter:   8 13:29:26   -70.715994c -5.34  -3.09
iter:   9 13:29:30   -70.715994c -6.46  -3.45
iter:  10 13:29:35   -70.715993c -6.88  -3.45
iter:  11 13:29:40   -70.715987c -5.84  -3.49
iter:  12 13:29:44   -70.715986c -6.40  -4.00
iter:  13 13:29:49   -70.715986c -7.54c -4.55c

Converged after 13 iterations.

Dipole moment: (-0.002592, -0.002932, 0.000011) |e|*Ang

Energy contributions relative to reference atoms: (reference = -25109.898791)

Kinetic:        +14.497352
Potential:      -12.101329
External:        +0.000000
XC:             -73.112749
Entropy (-ST):   -0.000000
Local:           +0.000740
--------------------------
Free energy:    -70.715987
Extrapolated:   -70.715986

 Band  Eigenvalues  Occupancy
    0    -24.12423    2.00000
    1    -19.13195    2.00000
    2    -12.10693    2.00000
    3    -10.18222    2.00000
    4    -10.18222    2.00000
    5     -7.15282    2.00000
    6     -7.15282    2.00000
    7     -3.66230    0.00000

Fermi level: -5.37298

Gap: 3.491 eV
Transition (v -> c):
  (s=0, k=0, n=6, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=7, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 Cl   -0.00046    0.00009   -2.11272
  1 Cl    0.00051   -0.00009    2.11416

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                
                
                
       Cl       
                
                
       Cl       
                
                
                

Positions:
   0 Cl     5.511557    3.021725   22.020307    ( 0.0000,  0.0000,  0.0000)
   1 Cl     5.512286    3.021590   24.039325    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:29:54   -70.841869  -1.34
iter:   2 13:29:58   -70.835192  -2.68  -1.63
iter:   3 13:30:03   -70.807884  -1.81  -1.66
iter:   4 13:30:07   -70.806987  -3.67  -2.40
iter:   5 13:30:12   -70.811463c -2.71  -2.57
iter:   6 13:30:17   -70.807119c -2.76  -2.07
iter:   7 13:30:21   -70.807116c -4.41  -2.91
iter:   8 13:30:26   -70.807048c -5.21  -2.94
iter:   9 13:30:30   -70.807032c -5.69  -3.16
iter:  10 13:30:35   -70.807020c -5.56  -3.31
iter:  11 13:30:40   -70.807019c -6.29  -3.65
iter:  12 13:30:44   -70.807018c -6.29  -3.89
iter:  13 13:30:49   -70.807018c -7.29  -4.83c
iter:  14 13:30:54   -70.807018c -8.57c -4.74c

Converged after 14 iterations.

Dipole moment: (-0.002683, -0.003035, 0.000023) |e|*Ang

Energy contributions relative to reference atoms: (reference = -25109.898791)

Kinetic:         +9.620506
Potential:       -8.433574
External:        +0.000000
XC:             -72.003866
Entropy (-ST):   -0.000005
Local:           +0.009919
--------------------------
Free energy:    -70.807020
Extrapolated:   -70.807018

 Band  Eigenvalues  Occupancy
    0    -23.40568    2.00000
    1    -19.42174    2.00000
    2    -11.89172    2.00000
    3     -9.84341    2.00000
    4     -9.84341    2.00000
    5     -7.36878    2.00000
    6     -7.36878    2.00000
    7     -4.48610    0.00000

Fermi level: -5.89278

Gap: 2.883 eV
Transition (v -> c):
  (s=0, k=0, n=6, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=7, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 Cl    0.00006   -0.00001    0.13472
  1 Cl   -0.00003    0.00001   -0.13431

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                
                
                
       Cl       
                
                
       Cl       
                
                
                

Positions:
   0 Cl     5.511564    3.021724   22.022873    ( 0.0000,  0.0000,  0.0000)
   1 Cl     5.512272    3.021592   24.036808    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:30:58   -70.807550  -4.01
iter:   2 13:31:03   -70.807536  -5.31  -2.96
iter:   3 13:31:08   -70.807475c -4.54  -2.99
iter:   4 13:31:12   -70.807475c -6.13  -3.84
iter:   5 13:31:17   -70.807485c -5.39  -3.89
iter:   6 13:31:21   -70.807475c -5.46  -3.40
iter:   7 13:31:26   -70.807475c -6.75  -4.33c
iter:   8 13:31:31   -70.807475c -7.84c -4.28c

Converged after 8 iterations.

Dipole moment: (-0.002678, -0.003030, 0.000007) |e|*Ang

Energy contributions relative to reference atoms: (reference = -25109.898791)

Kinetic:         +9.832070
Potential:       -8.594742
External:        +0.000000
XC:             -72.054135
Entropy (-ST):   -0.000004
Local:           +0.009334
--------------------------
Free energy:    -70.807477
Extrapolated:   -70.807475

 Band  Eigenvalues  Occupancy
    0    -23.43834    2.00000
    1    -19.40803    2.00000
    2    -11.90311    2.00000
    3     -9.85887    2.00000
    4     -9.85886    2.00000
    5     -7.35878    2.00000
    6     -7.35878    2.00000
    7     -4.44694    0.00000

Fermi level: -5.86820

Gap: 2.912 eV
Transition (v -> c):
  (s=0, k=0, n=6, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=7, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 Cl    0.00001   -0.00000    0.03772
  1 Cl   -0.00001    0.00000   -0.03645

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                
                
                
       Cl       
                
                
       Cl       
                
                
                

Positions:
   0 Cl     5.511565    3.021723   22.023930    ( 0.0000,  0.0000,  0.0000)
   1 Cl     5.512267    3.021594   24.035929    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851006  30.683867
  Angles:   90.000000  90.000000  60.000001

Effective grid spacing dv^(1/3) = 0.1666

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:31:35   -70.807542  -4.83
iter:   2 13:31:40   -70.807540  -6.17  -3.35
iter:   3 13:31:45   -70.807530c -5.23  -3.38
iter:   4 13:31:49   -70.807529c -7.13  -4.10c
iter:   5 13:31:54   -70.807530c -6.37  -4.28c
iter:   6 13:31:59   -70.807529c -6.29  -3.90
iter:   7 13:32:03   -70.807529c -8.30c -4.42c

Converged after 7 iterations.

Dipole moment: (-0.002676, -0.003028, 0.000040) |e|*Ang

Energy contributions relative to reference atoms: (reference = -25109.898791)

Kinetic:         +9.915839
Potential:       -8.659297
External:        +0.000000
XC:             -72.073949
Entropy (-ST):   -0.000004
Local:           +0.009880
--------------------------
Free energy:    -70.807531
Extrapolated:   -70.807529

 Band  Eigenvalues  Occupancy
    0    -23.45057    2.00000
    1    -19.40256    2.00000
    2    -11.90723    2.00000
    3     -9.86455    2.00000
    4     -9.86455    2.00000
    5     -7.35474    2.00000
    6     -7.35473    2.00000
    7     -4.43176    0.00000

Fermi level: -5.85859

Gap: 2.923 eV
Transition (v -> c):
  (s=0, k=0, n=6, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=7, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 Cl   -0.00000    0.00000    0.00234
  1 Cl   -0.00000    0.00000   -0.00350

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.841     2.840   0.1% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                      1.030     1.030   0.1% |
Hamiltonian:                                76.346     0.445   0.0% |
 Atomic:                                     0.003     0.003   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.127     0.127   0.0% |
 Communicate:                                0.770     0.770   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                74.930    11.987   0.6% |
  VdW-DF integral:                          62.943     2.202   0.1% |
   Convolution:                              7.001     7.001   0.4% |
   FFT:                                      4.599     4.599   0.2% |
   gather:                                  12.172    12.172   0.6% |
   hmm1:                                     0.837     0.837   0.0% |
   hmm2:                                     6.500     6.500   0.3% |
   iFFT:                                     4.218     4.218   0.2% |
   potential:                               20.188     0.241   0.0% |
    collect:                                 1.632     1.632   0.1% |
    p1:                                      7.707     7.707   0.4% |
    p2:                                      8.635     8.635   0.4% |
    sum:                                     1.973     1.973   0.1% |
   splines:                                  5.227     5.227   0.3% |
LCAO initialization:                         0.242     0.116   0.0% |
 LCAO eigensolver:                           0.025     0.000   0.0% |
  Blacs Orbital Layouts:                     0.016     0.000   0.0% |
   General diagonalize:                      0.016     0.016   0.0% |
   Redistribute coefs:                       0.000     0.000   0.0% |
   Send coefs to domains:                    0.000     0.000   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 0.007     0.000   0.0% |
   Scalapack redistribute:                   0.000     0.000   0.0% |
   blocked summation:                        0.007     0.007   0.0% |
  Potential matrix:                          0.000     0.000   0.0% |
  SparseAtomicCorrection:                    0.001     0.001   0.0% |
 LCAO to grid:                               0.093     0.093   0.0% |
 Set positions (LCAO WFS):                   0.008     0.002   0.0% |
  Basic WFS set positions:                   0.000     0.000   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.001     0.001   0.0% |
  Scalapack redistribute:                    0.000     0.000   0.0% |
  blocked summation:                         0.002     0.002   0.0% |
  mktci:                                     0.003     0.003   0.0% |
PWDescriptor:                                0.847     0.847   0.0% |
Redistribute:                                0.022     0.022   0.0% |
SCF-cycle:                                1780.912     0.227   0.0% |
 Davidson:                                  50.030     3.110   0.2% |
  Apply H:                                   7.322     7.247   0.4% |
   HMM T:                                    0.075     0.075   0.0% |
  Subspace diag:                            10.638     0.039   0.0% |
   calc_h_matrix:                            7.322     0.139   0.0% |
    Apply H:                                 7.183     7.100   0.4% |
     HMM T:                                  0.083     0.083   0.0% |
   diagonalize:                              3.139     3.139   0.2% |
   rotate_psi:                               0.138     0.138   0.0% |
  calc. matrices:                           15.560     0.881   0.0% |
   Apply H:                                 14.679    14.528   0.8% |
    HMM T:                                   0.151     0.151   0.0% |
  diagonalize:                              13.113    13.113   0.7% |
  rotate_psi:                                0.288     0.288   0.0% |
 Density:                                   34.314     0.007   0.0% |
  Atomic density matrices:                   0.148     0.148   0.0% |
  Mix:                                      29.039    29.039   1.5% ||
  Multipole moments:                         0.031     0.031   0.0% |
  Pseudo density:                            5.089     5.083   0.3% |
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                             1696.316     3.664   0.2% |
  Atomic:                                    0.062     0.061   0.0% |
   XC Correction:                            0.001     0.001   0.0% |
  Calculate atomic Hamiltonians:             3.585     3.585   0.2% |
  Communicate:                              20.609    20.609   1.1% |
  Poisson:                                   0.563     0.563   0.0% |
  XC 3D grid:                             1667.832   230.972  12.0% |----|
   VdW-DF integral:                       1436.860    55.327   2.9% ||
    Convolution:                           184.139   184.139   9.6% |---|
    FFT:                                   100.936   100.936   5.2% |-|
    gather:                                336.346   336.346  17.4% |------|
    hmm1:                                   18.364    18.364   1.0% |
    hmm2:                                  140.251   140.251   7.3% |--|
    iFFT:                                  101.488   101.488   5.3% |-|
    potential:                             500.006     5.729   0.3% |
     collect:                               51.333    51.333   2.7% ||
     p1:                                   168.655   168.655   8.7% |--|
     p2:                                   203.391   203.391  10.6% |---|
     sum:                                   70.898    70.898   3.7% ||
    splines:                                 0.002     0.002   0.0% |
 Orthonormalize:                             0.024     0.001   0.0% |
  calc_s_matrix:                             0.004     0.004   0.0% |
  inverse-cholesky:                          0.002     0.002   0.0% |
  projections:                               0.014     0.014   0.0% |
  rotate_psi_s:                              0.003     0.003   0.0% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      65.377    65.377   3.4% ||
-------------------------------------------------------------------
Total:                                              1927.618 100.0%

Memory usage: 885.65 MiB
Date: Wed Nov  2 13:32:03 2022
