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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 08:14:48 2023
Arch:   x86_64
Pid:    67342
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

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

Initialize ...

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Reference energy: -8145073.452994

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)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 35093, 35158
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 40*40*140 grid
  Fine grid: 80*80*280 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 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 187.05 MiB
  Calculator: 499.86 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 430.73 MiB
      Arrays psit_nG: 196.88 MiB
      Eigensolver: 220.13 MiB
      Projections: 2.02 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 40
Number of atomic orbitals: 459
Number of bands in calculation: 367
Number of valence electrons: 605
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    AuPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:16:36  -150.136003
iter:   2 08:17:16  -140.395378  -1.28  -1.20
iter:   3 08:17:52  -135.613328  -1.54  -1.27
iter:   4 08:18:33  -178.924881  -0.68  -1.30
iter:   5 08:19:08  -127.686994  -0.86  -1.25
iter:   6 08:19:49  -119.991755  -1.78  -1.75
iter:   7 08:20:25  -118.720139  -2.27  -1.81
iter:   8 08:21:07  -117.975843  -1.82  -1.86
iter:   9 08:21:42  -116.072984  -2.68  -1.89
iter:  10 08:22:24  -115.945239  -2.78  -2.04
iter:  11 08:23:00  -116.001753c -2.68  -2.12
iter:  12 08:23:41  -115.776158c -3.25  -2.17
iter:  13 08:24:16  -115.732211c -3.37  -2.26
iter:  14 08:24:57  -115.690312c -3.53  -2.34
iter:  15 08:25:34  -115.515937c -3.10  -2.44
iter:  16 08:26:14  -115.489028c -3.44  -2.75
iter:  17 08:26:49  -115.484600c -4.31  -2.99
iter:  18 08:27:31  -115.483922c -4.49  -3.11
iter:  19 08:28:07  -115.480723c -4.52  -3.16
iter:  20 08:28:48  -115.480632c -5.12  -3.43
iter:  21 08:29:25  -115.480853c -5.45  -3.53
iter:  22 08:30:06  -115.480311c -5.88  -3.50
iter:  23 08:30:45  -115.480352c -5.64  -3.63
iter:  24 08:31:23  -115.480456c -5.89  -3.70
iter:  25 08:32:02  -115.480382c -6.25  -3.78
iter:  26 08:32:40  -115.480076c -6.32  -3.92
iter:  27 08:33:19  -115.480061c -6.45  -4.09c
iter:  28 08:33:55  -115.480046c -7.01  -4.18c
iter:  29 08:34:34  -115.480016c -6.76  -4.23c
iter:  30 08:35:11  -115.480041c -7.23  -4.52c
iter:  31 08:35:52  -115.480047c -7.18  -4.65c
iter:  32 08:36:28  -115.480069c -7.75c -4.67c

Converged after 32 iterations.

Dipole moment: (-3.859710, 0.005941, 0.024296) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -186.654383
Potential:      +13.552209
External:        +0.000000
XC:             +61.916725
Entropy (-ST):   -2.308846
Local:           -3.140198
--------------------------
Free energy:   -116.634492
Extrapolated:  -115.480069

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.53782    1.51865
  0   301     -0.48597    1.30517
  0   302     -0.45550    1.16147
  0   303     -0.43208    1.04577

  1   300     -0.43569    1.06373
  1   301     -0.42811    1.02595
  1   302     -0.41652    0.96800
  1   303     -0.38243    0.80028


Fermi level: -0.42292

No gap

Forces in eV/Ang:
  0 Au    0.18216   -0.00204   -0.46441
  1 Pd    0.17358   -0.00727    0.13436
  2 Pd    0.10953    0.12597    0.14211
  3 Pd    0.03930    0.00429   -0.06375
  4 Pd    0.13113   -0.00613   -0.11310
  5 Pd   -0.01524    0.13904   -0.12372
  6 Au   -0.01150   -0.00495    0.12522
  7 Pd    0.13799    0.17476    0.08471
  8 Pd   -0.06566    0.07897    0.08379
  9 Pd    0.11476    0.00020   -0.10589
 10 Au   -0.00673    0.00259   -0.28088
 11 Pd    0.17831    0.00725    0.13592
 12 Pd    0.10828   -0.12532    0.14071
 13 Pd    0.17055   -0.00422    0.07204
 14 Pd   -0.00002    0.00316   -0.24961
 15 Pd   -0.01719   -0.14099   -0.12870
 16 Au   -0.21708    0.00510   -0.06081
 17 Pd    0.25360   -0.17039   -0.06201
 18 Pd   -0.07499   -0.08573    0.07151
 19 Au    0.16808    0.00402    0.48333
 20 Pd   -0.13715   -0.00471    0.08531
 21 Pd   -0.15449    0.12623    0.01153
 22 Pd   -0.11887    0.24324   -0.18321
 23 Au   -0.05465    0.00156   -0.11471
 24 Au   -0.17708   -0.00523    0.16164
 25 Pd    0.01245    0.27645    0.06095
 26 Pd    0.00723    0.10898    0.18682
 27 Pd   -0.13783    0.00905    0.22497
 28 Pd    0.08734    0.08554   -0.14303
 29 Pd   -0.11357    0.00817   -0.11938
 30 Pd   -0.00030    0.00496    0.23156
 31 Pd   -0.15584   -0.12556    0.00822
 32 Pd   -0.12046   -0.24542   -0.18287
 33 Pd   -0.17119   -0.00611    0.07044
 34 Pd   -0.00469    0.00543   -0.01693
 35 Pd    0.01857   -0.26823    0.02914
 36 Pd    0.15613   -0.11056    0.07398
 37 Pd   -0.25438   -0.01216    0.08066
 38 Pd    0.08655   -0.08163   -0.16114
 39 Pd   -0.11518   -0.00831   -0.11492

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Pd  |  
 |    PdPd   Pd PdPd   Au |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    Pd     Au Pd     Pd |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    AuPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     3.006425   -0.000204    9.953559    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.011015    2.004721   10.013436    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999162    2.018045   12.019658    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997587    0.000429   11.999072    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001322   -0.000613   13.999585    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992133    2.019352   13.998523    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.987059    2.004952   16.028864    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007455    0.017476   16.024813    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.981643    0.007897   18.030169    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.005133    2.005467   18.011200    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987536    4.011154    9.971912    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.011488    6.017067   10.013592    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999037    6.003810   12.019518    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.010712    4.010473   12.012652    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988207    4.011211   13.985934    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991938    6.002243   13.998025    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.966501    6.016853   16.010261    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.019017    3.993856   16.010141    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.980710    4.002321   18.028941    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.010465    6.016745   18.070122    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.985389   -0.000471   10.008531    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.967313    2.018070   10.001153    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.987217    2.029771   11.987127    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.977297    0.000156   11.993976    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.981396   -0.000523   14.027058    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.984007    2.033092   14.016989    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999827    2.016346   16.035024    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.968979    0.000905   16.038839    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.007838    0.008554   18.007486    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.971405    2.006264   18.009852    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999074    4.011391   10.023156    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.967177    6.003786   10.000822    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.987058    5.991800   11.987160    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.965643    4.010284   12.012492    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998635    4.011438   14.009202    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.984619    5.989519   14.013809    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.014717    6.005286   16.023741    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.957324    4.009678   16.024408    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.007759    4.002732   18.005676    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.971244    6.015511   18.010298    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:37:52  -117.752963  -1.73
iter:   2 08:38:35  -119.371517  -2.10  -2.05
iter:   3 08:39:11  -119.132608  -2.21  -1.95
iter:   4 08:39:54  -115.887958  -2.90  -1.95
iter:   5 08:40:31  -115.666281  -3.36  -2.47
iter:   6 08:41:15  -115.631139c -3.68  -2.72
iter:   7 08:41:52  -115.613947c -3.60  -2.79
iter:   8 08:42:38  -115.604859c -3.96  -2.94
iter:   9 08:43:14  -115.600140c -4.70  -3.11
iter:  10 08:43:58  -115.598292c -4.96  -3.23
iter:  11 08:44:42  -115.597526c -4.76  -3.33
iter:  12 08:45:21  -115.598697c -5.31  -3.49
iter:  13 08:46:04  -115.597661c -5.56  -3.47
iter:  14 08:46:41  -115.597790c -5.56  -3.62
iter:  15 08:47:25  -115.597242c -5.56  -3.66
iter:  16 08:48:02  -115.597144c -5.78  -3.78
iter:  17 08:48:46  -115.597130c -6.09  -3.87
iter:  18 08:49:23  -115.597052c -6.57  -3.95
iter:  19 08:50:09  -115.597109c -6.38  -4.00
iter:  20 08:50:46  -115.596889c -6.56  -4.02c
iter:  21 08:51:30  -115.596917c -6.92  -4.17c
iter:  22 08:52:13  -115.596885c -7.01  -4.18c
iter:  23 08:52:52  -115.596923c -6.78  -4.32c
iter:  24 08:53:36  -115.596948c -7.48c -4.61c

Converged after 24 iterations.

Dipole moment: (-5.193394, -1.537477, 0.025501) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -190.867225
Potential:      +17.245509
External:        +0.000000
XC:             +62.364126
Entropy (-ST):   -2.315764
Local:           -3.181477
--------------------------
Free energy:   -116.754830
Extrapolated:  -115.596948

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.53914    1.50727
  0   301     -0.49036    1.30514
  0   302     -0.46363    1.17956
  0   303     -0.43459    1.03630

  1   300     -0.44041    1.06533
  1   301     -0.42965    1.01161
  1   302     -0.41688    0.94783
  1   303     -0.38749    0.80343


Fermi level: -0.42733

No gap

Forces in eV/Ang:
  0 Au    0.04509   -0.00091   -0.18097
  1 Pd    0.04671    0.02750    0.04917
  2 Pd   -0.00910   -0.00056   -0.09305
  3 Pd   -0.01056    0.00439   -0.02091
  4 Pd    0.00071    0.02121   -0.01069
  5 Pd    0.00621    0.03801   -0.01541
  6 Au   -0.01696    0.03098   -0.03696
  7 Pd   -0.02524   -0.06915    0.08305
  8 Pd    0.00377   -0.00850    0.04244
  9 Pd    0.05363    0.01673    0.00036
 10 Au    0.01411    0.00118   -0.10469
 11 Pd    0.04912   -0.02752    0.05264
 12 Pd   -0.00806   -0.00033   -0.10135
 13 Pd   -0.03690   -0.00438   -0.04631
 14 Pd    0.01643   -0.02072    0.02183
 15 Pd    0.00995   -0.04203    0.06877
 16 Au    0.13988   -0.03107    0.07322
 17 Pd   -0.01443    0.07636    0.01593
 18 Pd   -0.00150    0.00638   -0.00662
 19 Au    0.01842   -0.01328    0.15527
 20 Pd   -0.06461   -0.00254    0.03384
 21 Pd   -0.02813    0.05675    0.03009
 22 Pd    0.01230   -0.02567    0.04186
 23 Au    0.00962    0.00470   -0.00417
 24 Au    0.04669    0.00666   -0.03719
 25 Pd   -0.03665   -0.00204    0.02250
 26 Pd    0.01953    0.00450   -0.03353
 27 Pd   -0.02541    0.04259   -0.04026
 28 Pd    0.02424    0.03033   -0.02306
 29 Pd   -0.04855    0.02171    0.00392
 30 Pd   -0.00684    0.00222    0.00400
 31 Pd   -0.02951   -0.05651    0.02813
 32 Pd    0.01180    0.02391    0.04304
 33 Pd    0.02167   -0.00513   -0.03373
 34 Pd   -0.01446   -0.00455    0.01591
 35 Pd   -0.06478    0.00263   -0.06464
 36 Pd   -0.07392   -0.01191    0.02391
 37 Pd   -0.00201   -0.04217    0.01385
 38 Pd    0.02137   -0.02595    0.01765
 39 Pd   -0.04868   -0.02323    0.00084

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd    AuPdAu   Pd |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    AuPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     3.013158   -0.000322    9.929427    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.017826    2.007543   10.020082    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999391    2.019352   12.011381    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996899    0.000939   11.996174    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002819    0.001558   13.997230    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992623    2.024871   13.995555    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985145    2.008167   16.026322    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006288    0.012075   16.034496    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.981329    0.007856   18.035556    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.012037    2.007234   18.010090    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988953    4.011307    9.957820    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.018604    6.014242   10.020621    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999361    6.002416   12.010350    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.008668    4.009965   12.008547    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989940    4.009058   13.985531    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992801    5.996279   14.003886    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.978906    6.013629   16.017328    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.020245    4.000066   16.011149    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.979739    4.002065   18.029018    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.014232    6.015387   18.091748    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.977085   -0.000790   10.013027    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.962669    2.025428   10.004452    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.987226    2.029700   11.989556    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.977720    0.000669   11.992292    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.984402    0.000123   14.024888    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.980275    2.035875   14.020025    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.001966    2.018002   16.033512    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.964802    0.005497   16.037030    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.011343    0.012682   18.003502    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.965050    2.008644   18.008970    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.998349    4.011679   10.026089    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.962374    5.996462   10.003880    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.986997    5.991661   11.989718    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.966073    4.009676   12.009697    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.997059    4.011016   14.010698    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.977984    5.986887   14.007304    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.008611    6.002830   16.027065    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.954352    4.005097   16.026744    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.010952    3.999108   18.005790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.964858    6.012969   18.009140    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:54:34  -115.808683  -2.80
iter:   2 08:55:17  -115.693944  -3.12  -2.58
iter:   3 08:55:55  -115.689582c -3.77  -2.78
iter:   4 08:56:38  -115.668196c -4.06  -2.72
iter:   5 08:57:22  -115.618340c -4.70  -2.80
iter:   6 08:57:59  -115.615901c -4.83  -3.34
iter:   7 08:58:43  -115.615236c -4.93  -3.48
iter:   8 08:59:20  -115.615098c -5.49  -3.65
iter:   9 09:00:04  -115.615089c -5.87  -3.75
iter:  10 09:00:41  -115.615168c -5.76  -3.88
iter:  11 09:01:25  -115.615280c -6.33  -3.91
iter:  12 09:02:02  -115.615023c -6.67  -3.96
iter:  13 09:02:47  -115.614913c -6.47  -4.20c
iter:  14 09:03:24  -115.614908c -6.66  -4.44c
iter:  15 09:04:08  -115.614922c -7.22  -4.60c
iter:  16 09:04:48  -115.614907c -7.66c -4.65c

Converged after 16 iterations.

Dipole moment: (-5.617664, -1.844388, 0.026659) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -192.558333
Potential:      +18.653150
External:        +0.000000
XC:             +62.609120
Entropy (-ST):   -2.314729
Local:           -3.161480
--------------------------
Free energy:   -116.772271
Extrapolated:  -115.614907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.54198    1.50714
  0   301     -0.49337    1.30574
  0   302     -0.46627    1.17839
  0   303     -0.43731    1.03551

  1   300     -0.44236    1.06073
  1   301     -0.43105    1.00423
  1   302     -0.41786    0.93837
  1   303     -0.39338    0.81792


Fermi level: -0.43020

No gap

Forces in eV/Ang:
  0 Au    0.00455   -0.00014   -0.09813
  1 Pd    0.02598    0.02278    0.00778
  2 Pd   -0.02485   -0.02079   -0.07471
  3 Pd   -0.03498   -0.00823    0.01422
  4 Pd   -0.00362   -0.01329    0.00893
  5 Pd    0.00626   -0.00873    0.01413
  6 Au    0.02301   -0.00564    0.00389
  7 Pd   -0.01026   -0.01806    0.02858
  8 Pd   -0.01243    0.00379    0.00815
  9 Pd    0.02266    0.02052   -0.01141
 10 Au    0.01691   -0.00025   -0.08198
 11 Pd    0.02873   -0.02272    0.01487
 12 Pd   -0.00911    0.02050   -0.06181
 13 Pd   -0.03111    0.00870   -0.01631
 14 Pd   -0.01542    0.01442    0.01225
 15 Pd    0.00051    0.00824    0.00150
 16 Au   -0.00056    0.00486    0.03208
 17 Pd   -0.01185    0.01558    0.04676
 18 Pd    0.00229   -0.00336   -0.00221
 19 Au    0.02201   -0.01460    0.12313
 20 Pd   -0.01819   -0.00163    0.01809
 21 Pd   -0.01619    0.01273    0.01651
 22 Pd    0.02138   -0.01633    0.04916
 23 Au    0.05541    0.01103   -0.05276
 24 Au   -0.02294   -0.00082   -0.00557
 25 Pd   -0.00509   -0.00467   -0.02296
 26 Pd   -0.03570   -0.00807   -0.04599
 27 Pd    0.03866   -0.03249   -0.03060
 28 Pd    0.01452    0.01457   -0.00026
 29 Pd   -0.00995    0.00703    0.01694
 30 Pd   -0.01010    0.00062   -0.01315
 31 Pd   -0.01735   -0.01198    0.01404
 32 Pd    0.00123    0.01660    0.05029
 33 Pd    0.03032   -0.01103   -0.00543
 34 Pd   -0.00899   -0.00281   -0.00456
 35 Pd    0.01951    0.00036    0.01879
 36 Pd   -0.03115    0.01035    0.01814
 37 Pd    0.03028    0.03544   -0.01345
 38 Pd    0.00008   -0.01355    0.03298
 39 Pd   -0.01869   -0.00877   -0.02472

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Pd  |  
 |    PdPd      Pd Pd     |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd   Pd Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd    AuPdAu   Pd |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    Au        Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     3.019069   -0.000428    9.896214    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.027195    2.012861   10.026156    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.996210    2.017576   11.995286    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991082   -0.000061   11.996342    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003966    0.000659   13.996548    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993829    2.027633   13.995282    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.987656    2.009134   16.026247    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004823    0.007067   16.045422    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.978709    0.008953   18.040616    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.020545    2.011606   18.006902    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.992488    4.011373    9.934369    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.028630    6.008933   10.028079    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998776    6.004099   11.995804    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.003517    4.011044   12.003931    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988475    4.010132   13.985668    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993286    5.993160   14.006784    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.984792    6.012533   16.026329    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.020689    4.005181   16.018916    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.979050    4.000817   18.029166    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.021113    6.012244   18.127637    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.968322   -0.001273   10.019176    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.956294    2.032674   10.009161    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.989926    2.028581   11.997776    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.986585    0.002769   11.982015    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.981338    0.000341   14.023736    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.977313    2.038553   14.018505    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997506    2.018382   16.026374    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.967688    0.003028   16.032451    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.016339    0.018043   18.000171    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.958931    2.011248   18.010419    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.996282    4.011982   10.027195    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.955708    5.989362   10.008022    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.986384    5.992685   11.998199    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.970134    4.007491   12.007611    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.994636    4.010346   14.010740    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.977318    5.983656   14.006665    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.000945    6.002333   16.032454    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.955850    4.008029   16.026476    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.013420    3.994237   18.010158    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.957296    6.009986   18.003711    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:05:49  -115.801261  -2.70
iter:   2 09:06:33  -116.159791  -2.99  -2.58
iter:   3 09:07:09  -116.053539  -3.19  -2.35
iter:   4 09:07:54  -115.634104  -3.83  -2.39
iter:   5 09:08:46  -115.632048  -4.65  -3.24
iter:   6 09:09:35  -115.629599c -4.75  -3.30
iter:   7 09:10:28  -115.628961c -4.99  -3.49
iter:   8 09:11:19  -115.628923c -5.47  -3.63
iter:   9 09:12:04  -115.628927c -5.57  -3.73
iter:  10 09:12:55  -115.631264c -5.69  -3.83
iter:  11 09:13:48  -115.628892c -5.79  -3.50
iter:  12 09:14:34  -115.628808c -6.32  -4.07c
iter:  13 09:15:25  -115.628748c -6.62  -4.18c
iter:  14 09:16:16  -115.628662c -6.48  -4.28c
iter:  15 09:17:02  -115.628668c -6.79  -4.41c
iter:  16 09:17:55  -115.628618c -7.22  -4.45c
iter:  17 09:18:44  -115.628631c -7.64c -4.38c

Converged after 17 iterations.

Dipole moment: (-5.901713, -1.784359, 0.027778) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -194.347081
Potential:      +20.087046
External:        +0.000000
XC:             +62.949998
Entropy (-ST):   -2.311487
Local:           -3.162851
--------------------------
Free energy:   -116.784375
Extrapolated:  -115.628631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.54538    1.50523
  0   301     -0.49780    1.30803
  0   302     -0.47078    1.18127
  0   303     -0.44163    1.03751

  1   300     -0.44481    1.05337
  1   301     -0.43390    0.99890
  1   302     -0.41923    0.92566
  1   303     -0.40125    0.83712


Fermi level: -0.43412

No gap

Forces in eV/Ang:
  0 Au   -0.00018   -0.00227   -0.01678
  1 Pd   -0.00415   -0.00084   -0.01833
  2 Pd    0.00751   -0.00696   -0.00857
  3 Pd   -0.04415    0.00337    0.00644
  4 Pd   -0.00527   -0.01370    0.00975
  5 Pd   -0.04422   -0.01886    0.00665
  6 Au    0.00576   -0.01990    0.01077
  7 Pd   -0.01078   -0.01219   -0.00473
  8 Pd   -0.00701    0.00356   -0.00414
  9 Pd   -0.01349    0.00299    0.00834
 10 Au    0.00600    0.00231   -0.03469
 11 Pd   -0.00858    0.00073   -0.02579
 12 Pd   -0.00986    0.00985   -0.00909
 13 Pd   -0.02512   -0.00493    0.02245
 14 Pd    0.00405    0.00942   -0.00346
 15 Pd   -0.03486    0.02211   -0.02048
 16 Au   -0.00621    0.02089    0.01430
 17 Pd   -0.01826    0.00453    0.02784
 18 Pd    0.00486   -0.00275    0.01596
 19 Au    0.00152    0.00181    0.04256
 20 Pd    0.02526    0.00101    0.01039
 21 Pd   -0.00447   -0.01326   -0.02575
 22 Pd    0.00310   -0.00821    0.01744
 23 Au    0.02533   -0.01643   -0.01305
 24 Au   -0.00012   -0.02288    0.00476
 25 Pd    0.03674   -0.02884   -0.01718
 26 Pd    0.00262   -0.00533   -0.01945
 27 Pd    0.02451   -0.01389   -0.02156
 28 Pd    0.00287   -0.00253    0.01206
 29 Pd    0.02162   -0.00545   -0.01402
 30 Pd    0.00033   -0.00132   -0.00064
 31 Pd   -0.00299    0.01462   -0.00940
 32 Pd    0.02425    0.00957    0.02984
 33 Pd    0.02531    0.01335    0.00114
 34 Pd   -0.00212    0.01653   -0.00069
 35 Pd    0.03414    0.03272    0.01600
 36 Pd   -0.00700    0.01540    0.00175
 37 Pd    0.00838    0.01009   -0.01825
 38 Pd   -0.00202   -0.00002    0.02118
 39 Pd    0.00734    0.00565   -0.00293

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    11.343    11.343   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     56.668    56.668   1.5% ||
Hamiltonian:                                 8.322     0.046   0.0% |
 Atomic:                                     1.964     1.336   0.0% |
  XC Correction:                             0.628     0.628   0.0% |
 Calculate atomic Hamiltonians:              3.854     3.854   0.1% |
 Communicate:                                0.024     0.024   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.040     0.040   0.0% |
 XC 3D grid:                                 2.394     2.394   0.1% |
LCAO initialization:                        65.105     0.327   0.0% |
 LCAO eigensolver:                           5.485     0.001   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.248     0.248   0.0% |
  Potential matrix:                          5.159     5.159   0.1% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              57.903    57.903   1.5% ||
 Set positions (LCAO WFS):                   1.390     0.468   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.641     0.641   0.0% |
  ST tci:                                    0.217     0.217   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.652     0.652   0.0% |
Redistribute:                                0.017     0.017   0.0% |
SCF-cycle:                                3686.948   141.950   3.7% ||
 Davidson:                                3107.209   629.046  16.3% |------|
  Apply H:                                 294.521   288.130   7.5% |--|
   HMM T:                                    6.391     6.391   0.2% |
  Subspace diag:                           572.918     0.022   0.0% |
   calc_h_matrix:                          417.468   100.394   2.6% ||
    Apply H:                               317.074   310.067   8.0% |--|
     HMM T:                                  7.006     7.006   0.2% |
   diagonalize:                             16.378    16.378   0.4% |
   rotate_psi:                             139.050   139.050   3.6% ||
  calc. matrices:                         1165.546   577.201  15.0% |-----|
   Apply H:                                588.345   575.665  14.9% |-----|
    HMM T:                                  12.680    12.680   0.3% |
  diagonalize:                             207.914   207.914   5.4% |-|
  rotate_psi:                              237.263   237.263   6.2% |-|
 Density:                                  265.746     0.004   0.0% |
  Atomic density matrices:                   0.877     0.877   0.0% |
  Mix:                                     101.477   101.477   2.6% ||
  Multipole moments:                         0.068     0.068   0.0% |
  Pseudo density:                          163.320   163.317   4.2% |-|
   Symmetrize density:                       0.003     0.003   0.0% |
 Hamiltonian:                              160.306     0.944   0.0% |
  Atomic:                                   28.025    13.481   0.3% |
   XC Correction:                           14.544    14.544   0.4% |
  Calculate atomic Hamiltonians:            80.185    80.185   2.1% ||
  Communicate:                               0.031     0.031   0.0% |
  Poisson:                                   0.603     0.603   0.0% |
  XC 3D grid:                               50.516    50.516   1.3% ||
 Orthonormalize:                            11.738     0.001   0.0% |
  calc_s_matrix:                             2.116     2.116   0.1% |
  inverse-cholesky:                          0.287     0.287   0.0% |
  projections:                               6.363     6.363   0.2% |
  rotate_psi_s:                              2.970     2.970   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      24.747    24.747   0.6% |
-------------------------------------------------------------------
Total:                                              3853.804 100.0%

Memory usage: 1007.08 MiB
Date: Mon Mar 27 09:19:02 2023
