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

User:   lacmarco@node418.cluster
Date:   Mon Mar 27 11:13:05 2023
Arch:   x86_64
Pid:    3104
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 ...

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

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

Reference energy: -8661686.411014

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: 182.38 MiB
  Calculator: 508.25 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: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 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: 41
Number of atomic orbitals: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     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 Au     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 Pd     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 Au     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 Pd     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 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 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 11:15:43  -151.455879
iter:   2 11:16:42  -144.614291  -1.28  -1.21
iter:   3 11:17:41  -155.271681  -1.48  -1.26
iter:   4 11:18:40  -138.096036  -1.51  -1.21
iter:   5 11:19:39  -127.882934  -0.63  -1.31
iter:   6 11:20:39  -123.185233  -1.48  -1.67
iter:   7 11:21:37  -119.848409  -2.13  -1.81
iter:   8 11:22:37  -118.760101  -1.98  -1.84
iter:   9 11:23:35  -119.158792  -2.41  -1.93
iter:  10 11:24:34  -117.914745  -2.36  -1.94
iter:  11 11:25:36  -117.627956  -2.81  -2.11
iter:  12 11:26:35  -117.429517  -3.28  -2.23
iter:  13 11:27:34  -117.227135  -2.92  -2.30
iter:  14 11:28:34  -117.173859c -3.14  -2.39
iter:  15 11:29:32  -117.298110c -3.31  -2.51
iter:  16 11:30:32  -117.062826c -3.70  -2.43
iter:  17 11:31:31  -117.045685c -4.29  -2.72
iter:  18 11:32:31  -117.030818c -3.69  -2.87
iter:  19 11:33:29  -117.030531c -4.22  -3.21
iter:  20 11:34:29  -117.031846c -5.15  -3.33
iter:  21 11:35:28  -117.029116c -5.34  -3.32
iter:  22 11:36:27  -117.028656c -5.35  -3.50
iter:  23 11:37:27  -117.028975c -6.02  -3.67
iter:  24 11:38:27  -117.028750c -6.26  -3.71
iter:  25 11:39:27  -117.029184c -6.11  -3.70
iter:  26 11:40:25  -117.028995c -6.46  -3.78
iter:  27 11:41:24  -117.029163c -6.33  -3.79
iter:  28 11:42:23  -117.029007c -6.54  -3.89
iter:  29 11:43:23  -117.028798c -6.61  -4.00c
iter:  30 11:44:24  -117.028877c -6.78  -4.05c
iter:  31 11:45:24  -117.028728c -6.73  -4.11c
iter:  32 11:46:24  -117.028870c -7.15  -4.13c
iter:  33 11:47:23  -117.028821c -7.44c -4.18c

Converged after 33 iterations.

Dipole moment: (-4.554177, -0.059829, 0.226699) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -178.624440
Potential:       +6.924406
External:        +0.000000
XC:             +58.894009
Entropy (-ST):   -2.248874
Local:           -3.098359
--------------------------
Free energy:   -118.153258
Extrapolated:  -117.028821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28142    1.42871
  0   307     -0.27200    1.38952
  0   308     -0.21684    1.13461
  0   309     -0.19913    1.04687

  1   306     -0.23716    1.23268
  1   307     -0.20006    1.05150
  1   308     -0.18790    0.99074
  1   309     -0.16221    0.86313


Fermi level: -0.18975

No gap

Forces in eV/Ang:
  0 Pd   -0.05307    0.07963   -0.20789
  1 Pd    0.05803    0.21203   -0.06056
  2 Au   -0.17809    0.34090   -0.33153
  3 Au    0.31743    0.00638   -0.11470
  4 Au   -0.00049   -0.17488    0.19206
  5 Pd    0.41905    0.30603    0.12867
  6 Au    0.13810    0.31095    0.30551
  7 Pd    0.25695   -0.12207    0.34658
  8 Pd    0.15139   -0.13739    0.03946
  9 Pd    0.13853    0.03458    0.20339
 10 Pd    0.08154   -0.07919   -0.03750
 11 Pd    0.03754   -0.22203   -0.06819
 12 Au    0.04097   -0.35036   -0.11207
 13 Pd    0.24383   -0.00239   -0.09270
 14 Pd    0.02816    0.14225    0.11906
 15 Pd    0.26705   -0.29947    0.29198
 16 Pd    0.07932   -0.20808    0.23465
 17 Pd    0.10616    0.11474    0.02695
 18 Pd    0.03632    0.12365    0.20659
 19 Pd    0.00097   -0.02886    0.06433
 20 Pd    0.00509    0.00445   -1.18560
 21 Au    0.05120    0.12937   -0.49371
 22 Pd   -0.03837    0.08232    0.06613
 23 Pd    0.11636    0.27152    0.05428
 24 Pd   -0.21803    0.16790   -0.00363
 25 Pd    0.00166   -0.00438    0.02696
 26 Pd   -0.40997    0.27912   -0.10517
 27 Pd   -0.09724    0.08561    0.06593
 28 Au   -0.33812   -0.16678    0.29477
 29 Pd   -0.14524    0.00245   -0.11320
 30 Pd   -0.13439    0.13774    0.01576
 31 Pd   -0.12178   -0.09252    0.22479
 32 Au   -0.04939   -0.12211   -0.50309
 33 Pd   -0.01930   -0.26649    0.18424
 34 Pd   -0.21345   -0.16550    0.05389
 35 Pd   -0.03549   -0.00398    0.02594
 36 Pd   -0.27960   -0.27803    0.03697
 37 Pd   -0.09102   -0.08500    0.06058
 38 Pd   -0.11264    0.13090    0.16194
 39 Pd   -0.02645   -0.00266    0.06755
 40 Pd   -0.00250   -0.14953   -0.12204

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.982903    0.007963    9.979211    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.999459    2.026650    9.993944    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.970400    2.039538   11.972294    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.025399    0.000638   11.993978    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988161   -0.017488   14.030101    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.035561    2.036050   14.023762    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.002020    2.036542   16.046894    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.019351   -0.012207   16.051001    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.003348   -0.013739   18.025735    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.007509    2.008905   18.042128    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996363    4.002976    9.996250    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.997410    5.994139    9.993181    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.992306    5.981306   11.994240    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.018039    4.010656   11.996178    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991026    4.025120   14.022801    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.020362    5.986395   14.040093    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.996141    5.995534   16.039808    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004273    4.022369   16.019037    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.991841    4.023259   18.042449    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993754    6.013457   18.028223    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994166    4.011340   19.908677    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.004224    0.012937    9.950629    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.978924    2.013679   10.006613    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.010740    2.032599   12.010875    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.960959    0.016790   12.005084    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999270   -0.000438   14.013591    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.941764    2.033359   14.000378    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.989380    2.014009   16.022935    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.948950   -0.016678   16.045819    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.984580    0.000245   18.010470    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.969323    2.019222   18.023366    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986926    4.001643   10.022479    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.977823    6.004131    9.949691    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.997174    5.989693   12.023872    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.961417    3.994344   12.010836    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995555    4.010497   14.013488    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.954801    5.988540   14.014591    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.990002    6.007842   16.022400    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971498    4.023985   16.032537    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.996459    4.010629   18.028544    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982512    6.001389   18.009586    ( 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 11:48:56  -136.975595  -1.23
iter:   2 11:50:00  -237.762667  -0.56  -1.57
iter:   3 11:51:04  -129.577700  -1.26  -1.16
iter:   4 11:52:08  -119.321306  -1.79  -1.77
iter:   5 11:53:11  -118.067254  -2.50  -2.19
iter:   6 11:54:15  -117.562059  -2.55  -2.32
iter:   7 11:55:21  -117.808167  -3.02  -2.43
iter:   8 11:56:28  -117.425120  -3.60  -2.32
iter:   9 11:57:35  -117.369679  -3.53  -2.63
iter:  10 11:58:42  -117.351167c -3.71  -2.74
iter:  11 11:59:48  -117.343355c -4.35  -2.91
iter:  12 12:00:55  -117.339808c -4.61  -3.00
iter:  13 12:02:01  -117.351947c -4.85  -3.05
iter:  14 12:03:05  -117.338968c -4.22  -2.99
iter:  15 12:04:11  -117.338982c -4.98  -3.28
iter:  16 12:05:16  -117.336180c -4.94  -3.37
iter:  17 12:06:21  -117.336609c -5.31  -3.56
iter:  18 12:07:26  -117.336086c -5.43  -3.71
iter:  19 12:08:31  -117.336674c -5.68  -3.79
iter:  20 12:09:36  -117.335824c -5.77  -3.50
iter:  21 12:10:41  -117.335754c -6.20  -3.98
iter:  22 12:11:46  -117.335746c -6.16  -4.13c
iter:  23 12:12:51  -117.335630c -6.74  -4.24c
iter:  24 12:13:56  -117.335740c -7.02  -4.25c
iter:  25 12:15:01  -117.335727c -6.65  -4.35c
iter:  26 12:16:05  -117.335636c -7.15  -4.73c
iter:  27 12:17:10  -117.335753c -7.22  -4.44c
iter:  28 12:18:14  -117.335742c -7.73c -4.80c

Converged after 28 iterations.

Dipole moment: (-6.735415, 0.941959, 0.225839) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -189.396827
Potential:      +16.543153
External:        +0.000000
XC:             +59.723740
Entropy (-ST):   -2.256791
Local:           -3.077413
--------------------------
Free energy:   -118.464137
Extrapolated:  -117.335742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27915    1.40322
  0   307     -0.26618    1.34751
  0   308     -0.22406    1.15087
  0   309     -0.20471    1.05524

  1   306     -0.24577    1.25484
  1   307     -0.20397    1.05151
  1   308     -0.18860    0.97471
  1   309     -0.17211    0.89268


Fermi level: -0.19366

No gap

Forces in eV/Ang:
  0 Pd   -0.01890   -0.00548   -0.01062
  1 Pd    0.06440    0.07547   -0.05650
  2 Au    0.10506   -0.09200    0.15121
  3 Au   -0.03861    0.03428   -0.01144
  4 Au    0.02564    0.06974    0.05426
  5 Pd   -0.03266    0.00531    0.00663
  6 Au   -0.02970   -0.05325    0.01598
  7 Pd   -0.00757    0.00805    0.09416
  8 Pd    0.05920   -0.05233    0.00715
  9 Pd    0.08458   -0.10057    0.06339
 10 Pd    0.01607    0.01359   -0.16156
 11 Pd    0.06803   -0.07570   -0.06049
 12 Au   -0.04714    0.05401   -0.03090
 13 Pd    0.02618   -0.03181    0.02434
 14 Pd    0.00632   -0.02677    0.05960
 15 Pd    0.02473   -0.00776    0.06171
 16 Pd   -0.00519   -0.01367    0.07821
 17 Pd    0.05742    0.01737    0.14300
 18 Pd   -0.12108    0.06662    0.10540
 19 Pd    0.03102    0.08782    0.02810
 20 Pd    0.01983    0.01736   -0.56907
 21 Au    0.03270    0.02405   -0.27983
 22 Pd   -0.08713    0.05415   -0.08411
 23 Pd   -0.03934   -0.03122   -0.06538
 24 Pd   -0.01923   -0.08289   -0.03511
 25 Pd   -0.01405   -0.01291    0.03863
 26 Pd    0.02965    0.00960    0.16551
 27 Pd   -0.00264    0.05377    0.08748
 28 Au    0.07395    0.06559    0.00737
 29 Pd   -0.09352   -0.00245    0.10430
 30 Pd   -0.08052    0.07852    0.03342
 31 Pd   -0.03084   -0.02143    0.01010
 32 Au   -0.04940   -0.05128   -0.21448
 33 Pd    0.07212    0.02810   -0.07673
 34 Pd   -0.04403    0.10456   -0.04976
 35 Pd   -0.00205    0.01735    0.12451
 36 Pd   -0.03337   -0.04197    0.02090
 37 Pd   -0.02837   -0.07663    0.08495
 38 Pd   -0.05289   -0.00329    0.11070
 39 Pd    0.11363    0.00993    0.00799
 40 Pd   -0.02518   -0.11199    0.04609

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.979483    0.008937    9.973603    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.008571    2.040309    9.985750    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.979618    2.035293   11.984005    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.027227    0.004980   11.990199    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.991300   -0.012542   14.040741    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.040223    2.043037   14.027240    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.001231    2.036437   16.055180    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.023740   -0.013746   16.069739    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.013753   -0.023010   18.027430    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.020765    1.997268   18.054124    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000024    4.003006    9.975630    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.006543    5.980245    9.984339    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.987363    5.980688   11.988126    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.026301    4.006700   11.997248    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.992385    4.024776   14.032586    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.028927    5.979244   14.053716    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997145    5.989548   16.054271    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.013523    4.026877   16.037159    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.977720    4.034002   18.059671    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.997583    6.023646   18.033006    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.996707    4.013564   19.814240    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.009300    0.018568    9.906040    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.967429    2.022035    9.997651    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.008317    2.034384   12.003968    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.954084    0.010085   12.000696    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997578   -0.002114   14.018894    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.936921    2.040316   14.018530    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.987043    2.022385   16.035045    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.951035   -0.012074   16.052826    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.970088   -0.000005   18.020938    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.956652    2.031718   18.027796    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.980618    3.997096   10.028373    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.970733    5.995304    9.912934    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.005633    5.987628   12.018260    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.951591    4.003761   12.005840    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.994568    4.012546   14.029319    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.944916    5.977630   14.017924    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.984633    5.996671   16.034088    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.962671    4.026290   16.049485    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.009869    4.011794   18.030924    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.979367    5.984539   18.012720    ( 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 12:20:17  -128.802202  -1.75
iter:   2 12:21:20  -200.804718  -0.85  -1.70
iter:   3 12:22:25  -126.432594  -1.52  -1.26
iter:   4 12:23:30  -118.527442  -2.03  -1.87
iter:   5 12:24:34  -117.672834  -2.68  -2.33
iter:   6 12:25:38  -117.637070  -3.41  -2.54
iter:   7 12:26:40  -117.511759c -3.19  -2.57
iter:   8 12:27:42  -117.451793c -4.29  -2.67
iter:   9 12:28:44  -117.428437c -4.04  -2.81
iter:  10 12:29:45  -117.421404c -4.25  -3.03
iter:  11 12:30:48  -117.420274c -4.70  -3.15
iter:  12 12:31:51  -117.425008c -4.62  -3.20
iter:  13 12:32:53  -117.416549c -4.92  -3.09
iter:  14 12:33:57  -117.415320c -4.98  -3.39
iter:  15 12:34:57  -117.415257c -5.40  -3.51
iter:  16 12:36:00  -117.414730c -5.70  -3.63
iter:  17 12:37:05  -117.414162c -5.63  -3.78
iter:  18 12:38:06  -117.414758c -5.86  -3.89
iter:  19 12:39:09  -117.413770c -6.31  -3.83
iter:  20 12:40:09  -117.413875c -6.68  -4.04c
iter:  21 12:41:11  -117.413879c -6.35  -4.15c
iter:  22 12:42:13  -117.413830c -6.53  -4.28c
iter:  23 12:43:13  -117.413865c -7.16  -4.36c
iter:  24 12:44:14  -117.413815c -7.15  -4.45c
iter:  25 12:45:18  -117.414028c -7.06  -4.49c
iter:  26 12:46:22  -117.413862c -7.71c -4.48c

Converged after 26 iterations.

Dipole moment: (-7.520316, 0.900833, 0.220180) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -192.472395
Potential:      +19.045964
External:        +0.000000
XC:             +60.247228
Entropy (-ST):   -2.253267
Local:           -3.108026
--------------------------
Free energy:   -118.540496
Extrapolated:  -117.413862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28509    1.39915
  0   307     -0.27114    1.33892
  0   308     -0.23226    1.15718
  0   309     -0.20838    1.03904

  1   306     -0.24811    1.23336
  1   307     -0.21056    1.04991
  1   308     -0.19507    0.97251
  1   309     -0.17903    0.89275


Fermi level: -0.20057

No gap

Forces in eV/Ang:
  0 Pd   -0.01414    0.00190    0.02946
  1 Pd    0.00674    0.00214   -0.04265
  2 Au   -0.04338   -0.00736    0.02112
  3 Au    0.01622   -0.05792   -0.06112
  4 Au    0.01475   -0.03360    0.00521
  5 Pd   -0.03478   -0.03880    0.05047
  6 Au    0.02017    0.00458    0.07674
  7 Pd   -0.02925    0.03070   -0.04235
  8 Pd   -0.01869   -0.00713    0.02892
  9 Pd   -0.00486   -0.15672   -0.06842
 10 Pd   -0.00809   -0.01878   -0.04106
 11 Pd    0.04664   -0.00130   -0.00391
 12 Au   -0.01124    0.04696   -0.01451
 13 Pd   -0.06769    0.03897    0.05018
 14 Pd   -0.00730    0.00296    0.02339
 15 Pd   -0.06071    0.06546   -0.03716
 16 Pd   -0.02943    0.02277   -0.02037
 17 Pd   -0.06437   -0.05986    0.13249
 18 Pd   -0.18018   -0.02071   -0.05245
 19 Pd    0.02337    0.15158   -0.03194
 20 Pd    0.03859    0.02393   -0.04197
 21 Au   -0.01653   -0.00811   -0.12083
 22 Pd    0.00817    0.04032   -0.00569
 23 Pd    0.02032   -0.10251    0.00233
 24 Pd   -0.00037   -0.03471   -0.04652
 25 Pd   -0.01198    0.00185    0.03570
 26 Pd    0.04012   -0.01492    0.03394
 27 Pd   -0.00576   -0.04104    0.03649
 28 Au    0.00931   -0.01330    0.04926
 29 Pd    0.03766   -0.02246    0.09110
 30 Pd   -0.01951   -0.00664    0.05449
 31 Pd    0.00549    0.00963   -0.06841
 32 Au   -0.01468   -0.01984   -0.12052
 33 Pd   -0.00415    0.11179   -0.09334
 34 Pd    0.07891    0.00053   -0.03269
 35 Pd    0.00922   -0.01895    0.02845
 36 Pd    0.05850    0.04698    0.05135
 37 Pd    0.05505    0.07248    0.06478
 38 Pd    0.04175   -0.02477    0.01348
 39 Pd    0.15677    0.01190   -0.00894
 40 Pd   -0.03596    0.02311    0.06729

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.976577    0.009908    9.974316    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.012149    2.045497    9.978162    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.975863    2.035378   11.987592    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.031570   -0.000662   11.981275    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.993875   -0.016260   14.045366    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.039922    2.042189   14.034912    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.004246    2.038851   16.068316    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.023027   -0.011278   16.071850    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.015243   -0.027163   18.031536    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.024570    1.975877   18.050487    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000544    4.000312    9.965060    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014712    5.975033    9.981105    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.984969    5.983925   11.984098    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.022002    4.010232   12.002891    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.992057    4.025904   14.038683    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.025674    5.983236   14.054743    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.994423    5.989370   16.057154    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009037    4.021712   16.057793    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.952909    4.035174   18.059329    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.001369    6.044080   18.030903    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.001970    4.017009   19.776876    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.009015    0.019901    9.876877    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.965096    2.029525    9.994996    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.010781    2.024418   12.002735    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.950876    0.005228   11.994013    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.995723   -0.002368   14.024687    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.937861    2.042115   14.026730    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.985145    2.020295   16.042982    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.950622   -0.013438   16.062311    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.969785   -0.002708   18.033790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.950151    2.035105   18.035507    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.978841    3.996456   10.023242    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.966808    5.989864    9.885836    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.007278    5.998646   12.006872    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.956984    4.005320   12.000979    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995178    4.010830   14.037054    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.947479    5.978570   14.025100    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.989145    6.001732   16.045220    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.964559    4.024780   16.056582    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.031787    4.013493   18.030916    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.974268    5.981863   18.020753    ( 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 12:47:54  -121.434492  -2.19
iter:   2 12:48:57  -158.475012  -1.32  -1.92
iter:   3 12:50:00  -121.834726  -1.94  -1.44
iter:   4 12:51:04  -117.730733  -2.39  -2.02
iter:   5 12:52:07  -117.491374  -3.13  -2.55
iter:   6 12:53:11  -117.495307c -3.89  -2.84
iter:   7 12:54:15  -117.457615c -4.23  -2.86
iter:   8 12:55:18  -117.454522c -4.46  -3.09
iter:   9 12:56:22  -117.451362c -4.64  -3.11
iter:  10 12:57:26  -117.446526c -4.74  -3.23
iter:  11 12:58:29  -117.446127c -5.33  -3.47
iter:  12 12:59:34  -117.445384c -5.26  -3.56
iter:  13 13:00:38  -117.445434c -5.70  -3.59
iter:  14 13:01:41  -117.444952c -5.97  -3.81
iter:  15 13:02:46  -117.444743c -5.95  -3.64
iter:  16 13:03:50  -117.444501c -6.23  -3.98
iter:  17 13:04:53  -117.444650c -6.49  -4.07c
iter:  18 13:05:58  -117.444863c -6.78  -4.34c
iter:  19 13:07:02  -117.444671c -7.18  -4.40c
iter:  20 13:08:06  -117.444935c -6.94  -4.37c
iter:  21 13:09:10  -117.444756c -7.39  -4.51c
iter:  22 13:10:13  -117.444788c -7.79c -4.57c

Converged after 22 iterations.

Dipole moment: (-7.405204, 1.713517, 0.214818) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -194.881422
Potential:      +20.986719
External:        +0.000000
XC:             +60.680331
Entropy (-ST):   -2.247368
Local:           -3.106732
--------------------------
Free energy:   -118.568472
Extrapolated:  -117.444788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29146    1.40005
  0   307     -0.27801    1.34208
  0   308     -0.23798    1.15505
  0   309     -0.21123    1.02254

  1   306     -0.25041    1.21501
  1   307     -0.21644    1.04854
  1   308     -0.20310    0.98189
  1   309     -0.18477    0.89069


Fermi level: -0.20672

No gap

Forces in eV/Ang:
  0 Pd   -0.01178    0.00255    0.02801
  1 Pd   -0.01485   -0.01590    0.01578
  2 Au    0.00316   -0.02638    0.00328
  3 Au   -0.00788    0.01291   -0.04069
  4 Au   -0.01429    0.01889   -0.02368
  5 Pd   -0.03424   -0.03200   -0.00124
  6 Au   -0.03334   -0.04578    0.01302
  7 Pd   -0.01691    0.00064   -0.07365
  8 Pd   -0.05408   -0.00013    0.03304
  9 Pd   -0.00820   -0.05826   -0.01554
 10 Pd    0.00151   -0.00169    0.00871
 11 Pd    0.00277    0.00381   -0.00577
 12 Au   -0.03029    0.01667   -0.03846
 13 Pd   -0.01651    0.00290    0.02689
 14 Pd    0.00157    0.00125    0.00574
 15 Pd   -0.00290    0.00818   -0.00414
 16 Pd   -0.00932    0.02356   -0.00483
 17 Pd   -0.01482    0.01608    0.07571
 18 Pd   -0.06210   -0.00560   -0.01435
 19 Pd   -0.00168    0.05040   -0.03361
 20 Pd    0.01520    0.01023    0.02889
 21 Au   -0.00366    0.00574   -0.05703
 22 Pd    0.01258    0.00753    0.00282
 23 Pd   -0.00055   -0.03265    0.00795
 24 Pd    0.00561   -0.01873   -0.03573
 25 Pd    0.00980   -0.00445    0.00804
 26 Pd    0.03806   -0.04183    0.00230
 27 Pd    0.02392   -0.03958    0.01060
 28 Au    0.02460    0.02660    0.03098
 29 Pd    0.06895   -0.00958    0.07029
 30 Pd    0.00256   -0.06149    0.05138
 31 Pd    0.00821    0.00001   -0.01598
 32 Au    0.00959   -0.00764   -0.04498
 33 Pd    0.03227    0.01959   -0.02916
 34 Pd    0.01295    0.02647   -0.00305
 35 Pd   -0.00606    0.02651   -0.01751
 36 Pd    0.01446    0.03203   -0.00280
 37 Pd    0.00223    0.02777   -0.00942
 38 Pd    0.02179   -0.01620   -0.05619
 39 Pd    0.04395    0.00448   -0.00878
 40 Pd   -0.00789    0.07072    0.07210

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973957    0.010736    9.977439    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.011672    2.045906    9.977862    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.975520    2.032398   11.988783    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.032414    0.000024   11.973137    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.992736   -0.014711   14.044357    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.036507    2.038813   14.037085    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.000731    2.033969   16.074438    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.021454   -0.010995   16.064334    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.009259   -0.029055   18.037186    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.025492    1.962291   18.048731    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001289    3.999254    9.962406    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.017663    5.972940    9.978860    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.980099    5.986064   11.977289    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.019832    4.011220   12.007714    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.992342    4.026666   14.041783    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.025671    5.984135   14.055951    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992766    5.991657   16.058621    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006776    4.023214   16.074101    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.937846    4.035638   18.058837    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.002272    6.056300   18.026292    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.005444    4.019357   19.763386    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.008880    0.021647    9.858355    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.965467    2.033024    9.994372    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011430    2.018395   12.003238    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.949933    0.001543   11.987312    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996514   -0.003143   14.027535    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.941956    2.037967   14.029819    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.987560    2.015144   16.047188    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.953161   -0.010286   16.069897    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.977838   -0.004657   18.046718    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.947869    2.028658   18.044604    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.978858    3.995808   10.020758    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.966632    5.986712    9.869884    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012502    6.003144   12.000329    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.958912    4.009439   11.999245    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.994356    4.014128   14.037528    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.948775    5.981805   14.026714    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.989975    6.005820   16.047432    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.967158    4.022682   16.052059    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.043684    4.014566   18.030031    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.971795    5.989441   18.032322    ( 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 13:11:45  -118.086586  -2.67
iter:   2 13:12:48  -125.937337  -2.15  -2.32
iter:   3 13:13:50  -117.888758  -2.57  -1.81
iter:   4 13:14:53  -117.468418  -3.22  -2.44
iter:   5 13:15:57  -117.468876  -4.02  -3.14
iter:   6 13:17:00  -117.462981c -4.72  -3.11
iter:   7 13:18:01  -117.459476c -5.30  -3.27
iter:   8 13:19:05  -117.457777c -4.80  -3.41
iter:   9 13:20:09  -117.457358c -5.39  -3.67
iter:  10 13:21:11  -117.457298c -5.75  -3.77
iter:  11 13:22:14  -117.457119c -5.92  -3.86
iter:  12 13:23:18  -117.457604c -6.25  -3.76
iter:  13 13:24:21  -117.457044c -6.53  -4.04c
iter:  14 13:25:25  -117.457043c -6.31  -3.96
iter:  15 13:26:57  -117.457066c -6.71  -4.35c
iter:  16 13:28:02  -117.457105c -7.05  -4.49c
iter:  17 13:29:07  -117.457149c -7.32  -4.57c
iter:  18 13:30:12  -117.456991c -7.60c -4.62c

Converged after 18 iterations.

Dipole moment: (-7.065324, 1.717852, 0.211768) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -196.980051
Potential:      +22.737242
External:        +0.000000
XC:             +61.008011
Entropy (-ST):   -2.243706
Local:           -3.100341
--------------------------
Free energy:   -118.578844
Extrapolated:  -117.456991

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29767    1.40600
  0   307     -0.28392    1.34704
  0   308     -0.24314    1.15684
  0   309     -0.21381    1.01152

  1   306     -0.25573    1.21757
  1   307     -0.22042    1.04455
  1   308     -0.20802    0.98255
  1   309     -0.18944    0.89009


Fermi level: -0.21151

No gap

Forces in eV/Ang:
  0 Pd   -0.00818    0.00354   -0.01047
  1 Pd   -0.01187   -0.00365    0.01081
  2 Au   -0.00534    0.01052   -0.00265
  3 Au    0.00894   -0.01447   -0.00315
  4 Au   -0.01265   -0.01133   -0.04277
  5 Pd   -0.00366    0.00822    0.00642
  6 Au   -0.00116   -0.00541    0.00076
  7 Pd    0.00330    0.00107   -0.01122
  8 Pd   -0.02181   -0.00004    0.04202
  9 Pd   -0.00700   -0.00825    0.01146
 10 Pd    0.00864   -0.00717    0.01433
 11 Pd   -0.00655    0.00186   -0.00364
 12 Au    0.00559    0.00274   -0.00430
 13 Pd    0.00481    0.00329    0.00124
 14 Pd    0.01278   -0.00023   -0.00494
 15 Pd   -0.00973    0.00123   -0.02555
 16 Pd   -0.01726    0.01726   -0.00089
 17 Pd   -0.00155   -0.01261    0.01089
 18 Pd   -0.00362   -0.00312    0.01291
 19 Pd   -0.00622    0.00827    0.00343
 20 Pd   -0.00196    0.00435    0.01060
 21 Au    0.00265    0.00621   -0.01907
 22 Pd    0.00872    0.00058    0.00297
 23 Pd    0.00681    0.00977    0.00718
 24 Pd   -0.01000    0.00197   -0.02706
 25 Pd    0.01307   -0.00285   -0.02326
 26 Pd   -0.00058   -0.01377   -0.03361
 27 Pd    0.00329    0.00080   -0.00888
 28 Au    0.00090   -0.01338   -0.01072
 29 Pd    0.02363   -0.00888    0.03509
 30 Pd    0.00820   -0.02923    0.05139
 31 Pd   -0.00140   -0.01040    0.00527
 32 Au    0.00550   -0.00075   -0.02493
 33 Pd    0.00072    0.00225   -0.01514
 34 Pd   -0.00570   -0.00926    0.01001
 35 Pd   -0.00818   -0.00951   -0.00863
 36 Pd    0.00837    0.02681   -0.00834
 37 Pd    0.02026    0.00763   -0.00748
 38 Pd   -0.00695    0.00859   -0.01491
 39 Pd    0.00641    0.00069   -0.00507
 40 Pd   -0.00195    0.03495    0.03568

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.972086    0.011423    9.976801    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.010362    2.045989    9.978705    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.974890    2.032808   11.989307    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.033866   -0.001832   11.970376    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.991005   -0.015777   14.038918    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.035136    2.039084   14.038790    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.999793    2.032066   16.076612    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.021475   -0.010668   16.061486    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.005248   -0.029851   18.044200    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.025225    1.956786   18.049859    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.002667    3.997990    9.962704    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.018064    5.972222    9.977530    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.979430    5.987205   11.974843    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.019858    4.011936   12.009326    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.994081    4.026792   14.042321    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.024357    5.984634   14.053159    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989998    5.994386   16.059227    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006029    4.021770   16.080697    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.932388    4.035600   18.060720    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.001930    6.061403   18.025646    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.006296    4.020679   19.758186    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.009283    0.023008    9.849363    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.966326    2.034415    9.994248    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.012464    2.017742   12.004046    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.948197    0.000481   11.981807    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998284   -0.003749   14.025544    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.942955    2.035312   14.027014    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.988468    2.014106   16.047633    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.954065   -0.011151   16.070743    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.982523   -0.006399   18.055210    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.947869    2.023710   18.053887    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.978504    3.994200   10.020684    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.966989    5.985473    9.861024    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.014122    6.005037   11.996103    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.958708    4.009582   11.999784    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.993112    4.013652   14.037221    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.950162    5.985959   14.026378    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.992910    6.007760   16.047714    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.966782    4.023238   16.049688    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.048610    4.015013   18.029189    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.970662    5.995331   18.040188    ( 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 13:33:50  -117.598065  -3.25
iter:   2 13:34:52  -119.656153  -2.84  -2.66
iter:   3 13:35:54  -117.543269  -3.15  -2.05
iter:   4 13:36:57  -117.463013  -3.99  -2.82
iter:   5 13:38:00  -117.462935c -4.77  -3.48
iter:   6 13:39:03  -117.461422c -5.41  -3.52
iter:   7 13:40:05  -117.460877c -5.47  -3.67
iter:   8 13:41:10  -117.460788c -5.98  -3.85
iter:   9 13:42:11  -117.460673c -6.26  -3.94
iter:  10 13:43:15  -117.461258c -6.25  -3.95
iter:  11 13:44:17  -117.460882c -6.62  -4.09c
iter:  12 13:45:20  -117.460906c -6.92  -4.33c
iter:  13 13:46:24  -117.460880c -6.90  -4.45c
iter:  14 13:47:28  -117.460778c -7.23  -4.55c
iter:  15 13:48:31  -117.460794c -7.57c -4.71c

Converged after 15 iterations.

Dipole moment: (-6.899376, 1.974423, 0.209024) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -198.434259
Potential:      +23.961968
External:        +0.000000
XC:             +61.243832
Entropy (-ST):   -2.241669
Local:           -3.111501
--------------------------
Free energy:   -118.581628
Extrapolated:  -117.460794

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30102    1.40926
  0   307     -0.28735    1.35084
  0   308     -0.24702    1.16324
  0   309     -0.21548    1.00703

  1   306     -0.25879    1.21992
  1   307     -0.22225    1.04085
  1   308     -0.20894    0.97436
  1   309     -0.19191    0.88961


Fermi level: -0.21407

No gap

Forces in eV/Ang:
  0 Pd   -0.00252    0.00437   -0.01486
  1 Pd   -0.00464   -0.00615    0.00944
  2 Au    0.00480    0.00542   -0.00446
  3 Au    0.01042    0.00551   -0.00196
  4 Au   -0.00154    0.00390   -0.01228
  5 Pd    0.00107   -0.00266    0.00175
  6 Au   -0.01247   -0.00462    0.00076
  7 Pd    0.00471   -0.00540    0.01110
  8 Pd   -0.01002    0.00466    0.02607
  9 Pd   -0.00012   -0.00042    0.01500
 10 Pd    0.00270    0.00017    0.01098
 11 Pd   -0.00476    0.00063   -0.00801
 12 Au   -0.00354   -0.01441   -0.00997
 13 Pd    0.00847    0.00003   -0.00521
 14 Pd   -0.00039    0.00453    0.00632
 15 Pd    0.00538   -0.00466    0.00783
 16 Pd    0.00033    0.00321    0.00739
 17 Pd   -0.00084    0.00877   -0.00643
 18 Pd    0.00034    0.00138    0.00602
 19 Pd   -0.00366   -0.00186    0.00385
 20 Pd   -0.00189    0.00232    0.01012
 21 Au    0.00016    0.00658   -0.00314
 22 Pd    0.00405    0.00009   -0.00212
 23 Pd   -0.00745    0.00651   -0.00248
 24 Pd   -0.00654    0.00336   -0.02414
 25 Pd    0.00212    0.00030   -0.01179
 26 Pd   -0.00169   -0.00382   -0.00804
 27 Pd    0.01323   -0.00759    0.00489
 28 Au   -0.00412    0.01021   -0.00495
 29 Pd    0.00551   -0.00058    0.00792
 30 Pd    0.00773   -0.01625    0.02016
 31 Pd    0.00008   -0.00591    0.00585
 32 Au    0.00375   -0.00562   -0.00681
 33 Pd    0.00353   -0.01313   -0.00629
 34 Pd   -0.00361    0.00705    0.00638
 35 Pd    0.00146    0.00566    0.00211
 36 Pd   -0.00408   -0.00440   -0.01652
 37 Pd   -0.00519   -0.00051   -0.00571
 38 Pd    0.00222    0.00081    0.01035
 39 Pd   -0.00314   -0.00137    0.00189
 40 Pd    0.00278    0.01079    0.01834

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.809    20.809   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    111.898   111.898   1.2% |
Hamiltonian:                                34.260     0.081   0.0% |
 Atomic:                                     3.261     2.226   0.0% |
  XC Correction:                             1.035     1.035   0.0% |
 Calculate atomic Hamiltonians:              8.425     8.425   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.066     0.066   0.0% |
 XC 3D grid:                                22.425    22.425   0.2% |
LCAO initialization:                        86.091     0.487   0.0% |
 LCAO eigensolver:                           7.294     0.002   0.0% |
  Calculate projections:                     0.066     0.066   0.0% |
  DenseAtomicCorrection:                     0.063     0.063   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.440     0.440   0.0% |
  Potential matrix:                          6.684     6.684   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              76.333    76.333   0.8% |
 Set positions (LCAO WFS):                   1.976     0.461   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.029     1.029   0.0% |
  ST tci:                                    0.372     0.372   0.0% |
  mktci:                                     0.112     0.112   0.0% |
PWDescriptor:                                0.586     0.586   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                8936.441   346.615   3.7% ||
 Davidson:                                7599.061  1632.836  17.5% |------|
  Apply H:                                 609.528   597.763   6.4% |--|
   HMM T:                                   11.765    11.765   0.1% |
  Subspace diag:                          1269.910     0.042   0.0% |
   calc_h_matrix:                          850.545   241.393   2.6% ||
    Apply H:                               609.151   597.131   6.4% |--|
     HMM T:                                 12.020    12.020   0.1% |
   diagonalize:                             51.348    51.348   0.5% |
   rotate_psi:                             367.975   367.975   3.9% |-|
  calc. matrices:                         2717.368  1523.442  16.3% |------|
   Apply H:                               1193.926  1170.880  12.5% |----|
    HMM T:                                  23.046    23.046   0.2% |
  diagonalize:                             602.244   602.244   6.4% |--|
  rotate_psi:                              767.176   767.176   8.2% |--|
 Density:                                  566.056     0.009   0.0% |
  Atomic density matrices:                   2.039     2.039   0.0% |
  Mix:                                     211.330   211.330   2.3% ||
  Multipole moments:                         0.156     0.156   0.0% |
  Pseudo density:                          352.523   352.513   3.8% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              363.401     1.858   0.0% |
  Atomic:                                   82.663    58.334   0.6% |
   XC Correction:                           24.330    24.330   0.3% |
  Calculate atomic Hamiltonians:           183.489   183.489   2.0% ||
  Communicate:                               0.062     0.062   0.0% |
  Poisson:                                   1.493     1.493   0.0% |
  XC 3D grid:                               93.836    93.836   1.0% |
 Orthonormalize:                            61.308     0.003   0.0% |
  calc_s_matrix:                             4.924     4.924   0.1% |
  inverse-cholesky:                         33.092    33.092   0.4% |
  projections:                              15.422    15.422   0.2% |
  rotate_psi_s:                              7.868     7.868   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     155.268   155.268   1.7% ||
-------------------------------------------------------------------
Total:                                              9345.392 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 13:48:51 2023
