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

User:   lacmarco@node054.cluster
Date:   Mon Mar 27 11:15:20 2023
Arch:   x86_64
Pid:    87993
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: 182.34 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        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Au Au    |  
 | Au |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Pd Au    |  
 | Pd |    PdAu      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

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 Pd     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 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 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 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 Au     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 Pd     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 Au     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 Au     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 Au     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 11:17:34  -151.627734
iter:   2 11:18:20  -143.410866  -1.30  -1.21
iter:   3 11:19:06  -152.501435  -1.49  -1.26
iter:   4 11:19:52  -143.215719  -1.32  -1.23
iter:   5 11:20:40  -133.085784  -0.59  -1.29
iter:   6 11:21:28  -124.888328  -1.46  -1.65
iter:   7 11:22:14  -119.844496  -1.89  -1.81
iter:   8 11:23:01  -118.962848  -2.39  -1.85
iter:   9 11:23:48  -124.149880  -2.04  -1.92
iter:  10 11:24:35  -118.088992  -2.39  -1.78
iter:  11 11:25:23  -117.686810  -2.59  -2.09
iter:  12 11:26:14  -117.540865  -2.97  -2.15
iter:  13 11:27:01  -117.540169c -3.21  -2.21
iter:  14 11:27:48  -117.552155c -3.24  -2.25
iter:  15 11:28:34  -117.442911c -3.38  -2.31
iter:  16 11:29:22  -117.366780c -2.98  -2.48
iter:  17 11:30:10  -117.283104c -3.50  -2.58
iter:  18 11:30:58  -117.268362c -4.37  -2.83
iter:  19 11:31:44  -117.254111c -4.35  -2.90
iter:  20 11:32:33  -117.264854c -4.46  -3.09
iter:  21 11:33:21  -117.250653c -4.45  -3.03
iter:  22 11:34:10  -117.250481c -5.20  -3.48
iter:  23 11:34:59  -117.249959c -5.53  -3.51
iter:  24 11:35:48  -117.249392c -5.61  -3.62
iter:  25 11:36:38  -117.249815c -5.56  -3.74
iter:  26 11:37:26  -117.249163c -6.22  -3.74
iter:  27 11:38:14  -117.249450c -6.27  -3.89
iter:  28 11:39:03  -117.249292c -6.54  -3.92
iter:  29 11:39:53  -117.249394c -6.26  -4.00c
iter:  30 11:40:57  -117.249426c -6.76  -4.06c
iter:  31 11:41:50  -117.249350c -7.09  -4.13c
iter:  32 11:42:39  -117.249411c -6.88  -4.18c
iter:  33 11:43:30  -117.249222c -7.01  -4.21c
iter:  34 11:44:19  -117.249321c -7.38  -4.33c
iter:  35 11:45:07  -117.249259c -7.27  -4.30c
iter:  36 11:45:56  -117.249263c -7.10  -4.45c
iter:  37 11:46:42  -117.249303c -7.75c -4.66c

Converged after 37 iterations.

Dipole moment: (-3.217305, -0.179084, 0.219639) |e|*Ang

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

Kinetic:       -183.657698
Potential:      +12.096810
External:        +0.000000
XC:             +58.541019
Entropy (-ST):   -2.254567
Local:           -3.102149
--------------------------
Free energy:   -118.376586
Extrapolated:  -117.249303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26118    1.40335
  0   307     -0.24701    1.34235
  0   308     -0.22421    1.23811
  0   309     -0.19675    1.10507

  1   306     -0.21222    1.18082
  1   307     -0.19882    1.11529
  1   308     -0.16187    0.93116
  1   309     -0.15535    0.89884


Fermi level: -0.17566

No gap

Forces in eV/Ang:
  0 Pd   -0.04346    0.08830    0.06259
  1 Pd   -0.12481    0.11948   -0.02313
  2 Pd   -0.11324    0.10590   -0.11378
  3 Au   -0.16887    0.00596   -0.30198
  4 Pd   -0.13780    0.00574   -0.11509
  5 Pd   -0.13153    0.16633   -0.04155
  6 Au    0.15194    0.13081    0.10533
  7 Pd    0.01128   -0.13016    0.32150
  8 Pd    0.13155   -0.11891    0.03214
  9 Pd   -0.12165   -0.07584    0.34203
 10 Pd    0.10458   -0.09277    0.19319
 11 Pd    0.01203   -0.14303    0.06713
 12 Pd   -0.08923   -0.10449   -0.07453
 13 Pd   -0.12698   -0.00414   -0.23032
 14 Pd   -0.13860   -0.01361   -0.15680
 15 Au    0.00383   -0.19249    0.18546
 16 Pd   -0.02813   -0.07613    0.16479
 17 Pd   -0.16975    0.10741    0.01294
 18 Pd    0.02844    0.12458    0.20611
 19 Pd   -0.12626    0.08787    0.10933
 20 Pd   -0.05887    0.01050   -1.04317
 21 Pd    0.04761   -0.04969   -0.06867
 22 Pd    0.13832    0.00317    0.12779
 23 Au    0.15737    0.15821   -0.15075
 24 Pd    0.12085    0.03505    0.00444
 25 Pd    0.13242   -0.11501    0.00629
 26 Pd    0.13233    0.12935   -0.27452
 27 Au   -0.14908   -0.05695   -0.04501
 28 Au    0.00808   -0.33390    0.12177
 29 Pd   -0.14426   -0.12937    0.03126
 30 Pd    0.11527    0.02871    0.18477
 31 Pd   -0.09177    0.04233    0.06716
 32 Au   -0.01123    0.00232   -0.31740
 33 Pd    0.09412   -0.10743   -0.08381
 34 Pd    0.11502   -0.03620    0.04104
 35 Pd    0.12317    0.12379   -0.02353
 36 Pd   -0.01006   -0.14218   -0.14397
 37 Pd    0.03056    0.05803    0.07834
 38 Pd    0.13578    0.25279    0.03208
 39 Au    0.09255    0.16951    0.74520
 40 Pd    0.11127   -0.03368   -0.05254

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.983863    0.008830   10.006259    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.981176    2.017395    9.997687    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976885    2.016038   11.994069    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.976770    0.000596   11.975249    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974429    0.000574   13.999386    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980504    2.022080   14.006739    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.003403    2.018529   16.026875    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994785   -0.013016   16.048493    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.001364   -0.011891   18.025004    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981491    1.997864   18.055993    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.998667    4.001618   10.019319    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994860    6.002039   10.006713    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979287    6.005893   11.997994    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980958    4.010481   11.982416    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974349    4.009534   13.995214    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994039    5.997093   14.029441    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985396    6.008729   16.032822    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.976682    4.021636   16.017636    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.991053    4.023353   18.042401    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981030    6.025129   18.032723    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.987770    4.011945   19.922920    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.003865   -0.004969    9.993133    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.996594    2.005764   10.012779    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.014841    2.021268   11.990373    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994847    0.003505   12.005891    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012346   -0.011501   14.011524    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.995995    2.018382   13.983442    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.984195    1.999752   16.011842    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.983570   -0.033390   16.028519    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.984677   -0.012937   18.024916    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.994288    2.008318   18.040266    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.989927    4.015128   10.006716    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.981638    6.016574    9.968260    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.008516    6.005599   11.997067    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.994264    4.007274   12.009552    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.011421    4.023273   14.008542    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981756    6.002124   13.996498    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002160    6.022146   16.024176    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.996340    4.036173   16.019550    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.008359    4.027845   18.096310    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.993889    6.012974   18.016536    ( 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 11:48:10  -121.527279  -1.59
iter:   2 11:49:01  -119.721537  -1.77  -1.93
iter:   3 11:49:52  -117.800231  -2.48  -2.08
iter:   4 11:50:43  -117.593237  -3.23  -2.43
iter:   5 11:51:32  -118.163076  -3.13  -2.64
iter:   6 11:52:22  -117.504850  -3.48  -2.25
iter:   7 11:53:13  -117.484425  -4.07  -2.80
iter:   8 11:54:04  -117.475508c -3.84  -2.92
iter:   9 11:54:58  -117.471130c -4.36  -3.05
iter:  10 11:55:48  -117.470041c -4.92  -3.17
iter:  11 11:56:38  -117.469796c -4.65  -3.25
iter:  12 11:57:28  -117.476750c -5.02  -3.42
iter:  13 11:58:19  -117.470745c -5.07  -3.24
iter:  14 11:59:09  -117.470154c -5.70  -3.57
iter:  15 12:00:01  -117.469486c -5.37  -3.68
iter:  16 12:00:52  -117.468953c -5.59  -3.83
iter:  17 12:01:47  -117.468945c -6.10  -3.94
iter:  18 12:02:38  -117.468854c -6.57  -4.02c
iter:  19 12:03:27  -117.469074c -6.44  -4.02c
iter:  20 12:04:15  -117.468975c -6.67  -4.05c
iter:  21 12:05:03  -117.468920c -6.78  -4.22c
iter:  22 12:05:55  -117.468962c -7.07  -4.34c
iter:  23 12:06:48  -117.468959c -7.20  -4.41c
iter:  24 12:07:54  -117.469041c -7.21  -4.51c
iter:  25 12:08:53  -117.468981c -7.36  -4.45c
iter:  26 12:09:54  -117.468986c -7.64c -4.60c

Converged after 26 iterations.

Dipole moment: (-2.115349, 3.190324, 0.207387) |e|*Ang

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

Kinetic:       -189.117458
Potential:      +16.787612
External:        +0.000000
XC:             +59.111562
Entropy (-ST):   -2.257329
Local:           -3.122037
--------------------------
Free energy:   -118.597650
Extrapolated:  -117.468986

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26237    1.38333
  0   307     -0.24561    1.30967
  0   308     -0.22828    1.22936
  0   309     -0.19972    1.09048

  1   306     -0.21901    1.18500
  1   307     -0.20667    1.12482
  1   308     -0.17192    0.95177
  1   309     -0.16125    0.89870


Fermi level: -0.18158

No gap

Forces in eV/Ang:
  0 Pd   -0.06724    0.02536   -0.03720
  1 Pd   -0.04352    0.05625   -0.06116
  2 Pd    0.02316    0.00457   -0.02539
  3 Au    0.04870   -0.00651    0.03275
  4 Pd    0.01828   -0.01396    0.01554
  5 Pd   -0.00395    0.00138   -0.11072
  6 Au   -0.06490   -0.03945    0.06222
  7 Pd   -0.04142   -0.03779    0.05398
  8 Pd    0.03451   -0.03438    0.06979
  9 Pd   -0.01796   -0.11850    0.11338
 10 Pd    0.00771   -0.02135    0.01775
 11 Pd   -0.00077   -0.07913   -0.00461
 12 Pd   -0.02883   -0.00551   -0.04569
 13 Pd   -0.00461    0.00952   -0.00643
 14 Pd   -0.03153    0.01600   -0.04997
 15 Au   -0.03327    0.05705   -0.05239
 16 Pd    0.01828   -0.01274    0.00269
 17 Pd    0.07059    0.00625    0.16717
 18 Pd   -0.12556    0.05244    0.08637
 19 Pd   -0.05085    0.11607    0.03862
 20 Pd   -0.15277    0.02858   -0.41636
 21 Pd    0.03556   -0.01496   -0.01559
 22 Pd    0.07845    0.01578    0.00161
 23 Au   -0.07467   -0.03993   -0.01220
 24 Pd   -0.00138   -0.05974   -0.05165
 25 Pd   -0.03494   -0.00333   -0.10478
 26 Pd    0.02425   -0.01474    0.09977
 27 Au    0.04096    0.11785    0.10167
 28 Au    0.05818    0.10272    0.01935
 29 Pd   -0.04465   -0.04410    0.06559
 30 Pd    0.03687    0.00594   -0.00155
 31 Pd   -0.01188    0.03714   -0.01608
 32 Au    0.01515   -0.02432   -0.21049
 33 Pd    0.00847    0.01422   -0.04040
 34 Pd    0.01837    0.08334   -0.11123
 35 Pd    0.02583   -0.00461    0.02333
 36 Pd    0.02335   -0.02767   -0.07247
 37 Pd   -0.02760   -0.10956    0.12272
 38 Pd   -0.04935   -0.02729    0.11409
 39 Au    0.26740    0.02404    0.15934
 40 Pd    0.06596   -0.03760    0.10021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.974395    0.014145   10.003121    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.972704    2.027331    9.989473    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977036    2.019177   11.988133    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.978769   -0.000074   11.972024    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973375   -0.001033   13.998540    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976819    2.026287   13.991877    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.998966    2.016765   16.037215    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.989875   -0.020901   16.063043    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.008872   -0.019077   18.034516    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.976293    1.981196   18.078474    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.002168    3.996697   10.026225    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995054    5.988669   10.007764    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.973516    6.002670   11.990470    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.977302    4.011572   11.976027    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.967042    4.011206   13.985159    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.989968    5.999565   14.027383    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987002    6.005288   16.037154    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981399    4.025022   16.038868    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.976031    4.032936   18.058206    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.971606    6.041784   18.040206    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.967226    4.015776   19.845524    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.009469   -0.008046    9.989518    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.009764    2.007815   10.016080    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.009313    2.020109   11.985191    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.997605   -0.003121   11.999536    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011185   -0.014707   13.998565    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.002238    2.019674   13.989270    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.985706    2.013119   16.023472    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.991045   -0.028633   16.033893    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.975592   -0.021592   18.033881    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.001697    2.009758   18.044553    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986215    4.020803   10.006333    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.983262    6.013587    9.934225    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011858    6.004774   11.989978    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.999351    4.016825   11.996628    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.017640    4.025698   14.010891    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984434    5.995214   13.983939    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999447    6.009843   16.041432    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.993456    4.038889   16.034604    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.044064    4.034964   18.134318    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.004841    6.007453   18.027801    ( 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 12:11:10  -120.031204  -1.96
iter:   2 12:12:01  -127.310676  -1.75  -2.02
iter:   3 12:12:52  -120.183675  -2.08  -1.81
iter:   4 12:13:44  -117.932058  -2.83  -2.06
iter:   5 12:14:37  -117.583540  -3.33  -2.47
iter:   6 12:15:28  -117.554864  -4.13  -2.78
iter:   7 12:16:19  -117.541061c -4.09  -2.97
iter:   8 12:17:09  -117.535556c -4.31  -3.13
iter:   9 12:18:00  -117.534937c -4.65  -3.29
iter:  10 12:18:52  -117.536096c -5.15  -3.38
iter:  11 12:19:42  -117.535077c -5.27  -3.32
iter:  12 12:20:30  -117.534455c -5.48  -3.49
iter:  13 12:21:24  -117.534915c -5.40  -3.62
iter:  14 12:22:16  -117.534349c -5.77  -3.68
iter:  15 12:23:09  -117.534044c -5.95  -3.88
iter:  16 12:24:00  -117.534081c -5.87  -4.03c
iter:  17 12:24:53  -117.533792c -6.33  -4.02c
iter:  18 12:25:45  -117.533753c -6.78  -3.95
iter:  19 12:26:37  -117.533744c -7.19  -4.30c
iter:  20 12:27:26  -117.533749c -6.74  -4.33c
iter:  21 12:28:16  -117.533777c -7.02  -4.48c
iter:  22 12:29:07  -117.533784c -7.42c -4.59c

Converged after 22 iterations.

Dipole moment: (-1.227091, 4.507691, 0.193247) |e|*Ang

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

Kinetic:       -191.493377
Potential:      +18.638781
External:        +0.000000
XC:             +59.552462
Entropy (-ST):   -2.253392
Local:           -3.104954
--------------------------
Free energy:   -118.660480
Extrapolated:  -117.533784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26726    1.37325
  0   307     -0.24736    1.28459
  0   308     -0.23400    1.22211
  0   309     -0.20781    1.09463

  1   306     -0.22586    1.18310
  1   307     -0.21531    1.13163
  1   308     -0.17888    0.95032
  1   309     -0.16947    0.90350


Fermi level: -0.18883

No gap

Forces in eV/Ang:
  0 Pd   -0.01017   -0.01374   -0.02717
  1 Pd   -0.00329   -0.00478   -0.04487
  2 Pd    0.01050   -0.04813    0.03581
  3 Au   -0.00728   -0.02255   -0.03517
  4 Pd    0.02731   -0.00243    0.00662
  5 Pd    0.00727    0.00672    0.05906
  6 Au    0.06307    0.03589    0.01085
  7 Pd    0.03690    0.05041   -0.06963
  8 Pd   -0.03334   -0.00861    0.08023
  9 Pd    0.01903   -0.11197   -0.06236
 10 Pd   -0.02015    0.01956   -0.06342
 11 Pd   -0.01665   -0.00282   -0.01653
 12 Pd    0.00685    0.05574   -0.06352
 13 Pd    0.04194    0.02263    0.06358
 14 Pd    0.02819   -0.00544    0.05766
 15 Au    0.00898   -0.00365   -0.00770
 16 Pd   -0.01405   -0.01802   -0.04272
 17 Pd    0.02805   -0.04394    0.12313
 18 Pd   -0.17438   -0.00148   -0.07820
 19 Pd    0.00642    0.06953   -0.01923
 20 Pd   -0.11643    0.04426    0.00952
 21 Pd    0.01870   -0.00352   -0.01094
 22 Pd   -0.00012    0.01922   -0.00923
 23 Au    0.02342    0.00172   -0.00895
 24 Pd   -0.01751   -0.02481   -0.04059
 25 Pd    0.00051    0.01470    0.05816
 26 Pd   -0.04182   -0.01089    0.02694
 27 Au   -0.03589   -0.00674    0.06443
 28 Au   -0.07939   -0.00183   -0.00016
 29 Pd    0.03190   -0.00632    0.01749
 30 Pd    0.01632   -0.04084    0.03298
 31 Pd    0.02104    0.00254   -0.02679
 32 Au    0.01570   -0.01552   -0.14034
 33 Pd    0.00828    0.00568   -0.03692
 34 Pd   -0.06617    0.00036   -0.07645
 35 Pd   -0.01385   -0.01305   -0.00299
 36 Pd   -0.01426    0.03290    0.05391
 37 Pd    0.01510    0.00094    0.03437
 38 Pd    0.00269   -0.01950    0.02835
 39 Au    0.18411   -0.01560    0.01352
 40 Pd    0.05411    0.06756    0.07523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.970260    0.014598    9.999456    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.969104    2.030345    9.981711    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977548    2.015068   11.989949    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.977305   -0.002892   11.964890    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975375   -0.001729   13.998302    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.975756    2.029392   13.994463    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.006250    2.021425   16.042098    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992961   -0.018008   16.061036    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.007908   -0.022909   18.046893    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.976271    1.962768   18.079673    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001469    3.997012   10.021948    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993217    5.983638   10.006556    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972113    6.007667   11.980337    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980388    4.014530   11.980211    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.967404    4.010933   13.988126    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.989927    5.998501   14.027167    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985589    6.001674   16.034423    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.984874    4.021489   16.059458    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.951375    4.036278   18.054740    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.968882    6.055259   18.040755    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.947307    4.022161   19.817991    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.013571   -0.009659    9.986745    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.014359    2.010686   10.016779    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.011631    2.021074   11.981657    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.997123   -0.007664   11.992987    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011830   -0.014643   14.001901    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.999922    2.019627   13.992204    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.980850    2.015645   16.034037    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.983767   -0.029815   16.036203    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.975860   -0.025633   18.038662    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.006481    2.005512   18.050920    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987049    4.022972   10.003510    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.985498    6.010932    9.905950    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.014413    6.004483   11.983057    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.993709    4.019274   11.984253    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.018570    4.025672   14.011029    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983419    5.996219   13.985853    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000693    6.006932   16.050840    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.993904    4.039062   16.042371    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.076452    4.036255   18.151592    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.015063    6.013697   18.039493    ( 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 12:30:20  -118.363650  -2.42
iter:   2 12:31:10  -123.141319  -2.20  -2.25
iter:   3 12:32:00  -118.325350  -2.50  -1.92
iter:   4 12:32:50  -117.623190  -3.27  -2.31
iter:   5 12:33:39  -117.586409  -3.80  -2.84
iter:   6 12:34:29  -117.567431c -4.61  -2.89
iter:   7 12:35:19  -117.563998c -4.68  -3.21
iter:   8 12:36:09  -117.560860c -4.71  -3.36
iter:   9 12:36:58  -117.560628c -5.28  -3.53
iter:  10 12:37:47  -117.561307c -5.58  -3.65
iter:  11 12:38:38  -117.560775c -5.83  -3.70
iter:  12 12:39:28  -117.560856c -5.71  -3.69
iter:  13 12:40:21  -117.560603c -6.06  -3.89
iter:  14 12:41:12  -117.560689c -6.61  -4.05c
iter:  15 12:42:04  -117.560418c -6.21  -4.00c
iter:  16 12:42:56  -117.560303c -6.51  -4.24c
iter:  17 12:43:39  -117.560348c -7.25  -4.24c
iter:  18 12:44:24  -117.560274c -7.11  -4.38c
iter:  19 12:45:15  -117.560280c -6.96  -4.44c
iter:  20 12:46:06  -117.560279c -7.66c -4.69c

Converged after 20 iterations.

Dipole moment: (-0.720944, 5.198821, 0.183555) |e|*Ang

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

Kinetic:       -194.132554
Potential:      +20.801031
External:        +0.000000
XC:             +60.002804
Entropy (-ST):   -2.248925
Local:           -3.107099
--------------------------
Free energy:   -118.684742
Extrapolated:  -117.560279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27197    1.36274
  0   307     -0.25256    1.27564
  0   308     -0.24106    1.22172
  0   309     -0.21474    1.09361

  1   306     -0.23352    1.18562
  1   307     -0.22288    1.13377
  1   308     -0.18351    0.93780
  1   309     -0.17666    0.90376


Fermi level: -0.19597

No gap

Forces in eV/Ang:
  0 Pd    0.00359   -0.00564   -0.04031
  1 Pd    0.01189   -0.00775   -0.00286
  2 Pd    0.00864   -0.00362    0.02953
  3 Au    0.03248    0.01515   -0.00515
  4 Pd    0.00058    0.00558    0.02463
  5 Pd    0.03411   -0.00679    0.02986
  6 Au   -0.01483   -0.04118   -0.00439
  7 Pd    0.00061    0.00637   -0.06870
  8 Pd   -0.04559    0.00972    0.01733
  9 Pd    0.02324   -0.01968   -0.01115
 10 Pd   -0.00186    0.00830   -0.03900
 11 Pd   -0.00667    0.00606   -0.03127
 12 Pd   -0.01957    0.00045   -0.01593
 13 Pd    0.00835   -0.00846    0.02614
 14 Pd    0.00379    0.00739    0.01794
 15 Au    0.02408   -0.01453    0.01875
 16 Pd   -0.00132    0.03578   -0.02564
 17 Pd    0.04001    0.01234    0.08968
 18 Pd   -0.08573   -0.01465   -0.04832
 19 Pd    0.01786    0.00448   -0.02665
 20 Pd   -0.04897    0.01909    0.03493
 21 Pd    0.00436    0.00538   -0.01040
 22 Pd   -0.01109    0.00501   -0.02618
 23 Au   -0.01726   -0.02996    0.00474
 24 Pd   -0.02455   -0.01632   -0.01568
 25 Pd   -0.01810    0.01761    0.01726
 26 Pd   -0.02485   -0.00819    0.02384
 27 Au    0.01300   -0.00103    0.03480
 28 Au    0.00728    0.02934    0.01086
 29 Pd    0.04916    0.00075    0.03240
 30 Pd    0.02049   -0.08127    0.02321
 31 Pd    0.00070   -0.01146   -0.03964
 32 Au    0.00765   -0.00549   -0.07719
 33 Pd    0.01345    0.02384   -0.01513
 34 Pd   -0.00022    0.01599   -0.00321
 35 Pd   -0.01035   -0.00970    0.02154
 36 Pd   -0.00605    0.00996    0.02529
 37 Pd   -0.00324   -0.01110    0.01462
 38 Pd   -0.01648   -0.02723   -0.03244
 39 Au    0.00893   -0.01383    0.03649
 40 Pd    0.03264    0.10128    0.05977

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.968205    0.014741    9.992028    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.968227    2.031697    9.977441    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.978564    2.013595   11.994098    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.980984   -0.001794   11.959739    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975587   -0.001282   14.001305    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979542    2.030666   13.998564    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.007243    2.017585   16.044665    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993939   -0.017094   16.052566    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.001916   -0.024073   18.055292    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.978780    1.950854   18.081746    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001638    3.997581   10.015828    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991562    5.980858   10.001802    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.967808    6.009022   11.973017    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982024    4.014521   11.984267    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.966937    4.011996   13.990501    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993177    5.995297   14.030492    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984838    6.004947   16.030576    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991851    4.022642   16.082723    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.927748    4.036730   18.048326    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.969159    6.062995   18.038080    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.930212    4.027889   19.801592    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.016502   -0.009960    9.983516    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.016183    2.012750   10.013977    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.010221    2.017592   11.979897    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994022   -0.012276   11.987562    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.009871   -0.012749   14.004786    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996371    2.019046   13.996208    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.980331    2.017322   16.044147    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982579   -0.026972   16.039683    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.981926   -0.028373   18.046224    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.012510    1.991992   18.058031    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986798    4.022767    9.996755    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.987606    6.008830    9.879159    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.018095    6.007382   11.977131    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.992324    4.023232   11.977991    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.018424    4.024943   14.014369    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982288    5.996941   13.988756    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000621    6.003390   16.058468    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.991983    4.036382   16.041985    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.093921    4.036006   18.170098    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.025327    6.030637   18.053699    ( 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 12:47:21  -117.987419  -2.55
iter:   2 12:48:10  -121.114700  -2.45  -2.39
iter:   3 12:48:58  -117.970725  -2.74  -2.01
iter:   4 12:49:49  -117.591316  -3.54  -2.43
iter:   5 12:50:40  -117.590525  -4.12  -3.08
iter:   6 12:51:28  -117.579949c -4.70  -2.99
iter:   7 12:52:20  -117.576438c -4.85  -3.28
iter:   8 12:53:05  -117.574877c -4.87  -3.44
iter:   9 12:53:52  -117.574894c -5.41  -3.58
iter:  10 12:54:43  -117.574674c -5.69  -3.73
iter:  11 12:55:34  -117.574751c -5.90  -3.71
iter:  12 12:56:25  -117.574551c -5.96  -3.84
iter:  13 12:57:23  -117.574346c -6.24  -3.93
iter:  14 12:58:29  -117.574402c -6.71  -4.15c
iter:  15 12:59:26  -117.574263c -6.34  -4.12c
iter:  16 13:00:13  -117.574313c -6.99  -4.27c
iter:  17 13:00:59  -117.574220c -7.13  -4.34c
iter:  18 13:01:54  -117.574182c -7.06  -4.33c
iter:  19 13:02:48  -117.574176c -7.30  -4.57c
iter:  20 13:03:38  -117.574178c -7.99c -4.75c

Converged after 20 iterations.

Dipole moment: (-0.360041, 5.262109, 0.178196) |e|*Ang

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

Kinetic:       -196.899485
Potential:      +23.078108
External:        +0.000000
XC:             +60.481033
Entropy (-ST):   -2.244414
Local:           -3.111627
--------------------------
Free energy:   -118.696385
Extrapolated:  -117.574178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27624    1.35726
  0   307     -0.25752    1.27305
  0   308     -0.24667    1.22211
  0   309     -0.21983    1.09143

  1   306     -0.24032    1.19172
  1   307     -0.22833    1.13339
  1   308     -0.18711    0.92822
  1   309     -0.17972    0.89156


Fermi level: -0.20149

No gap

Forces in eV/Ang:
  0 Pd    0.01126    0.00097   -0.01024
  1 Pd    0.00677   -0.00284    0.01261
  2 Pd   -0.00649    0.00416    0.00594
  3 Au   -0.01728   -0.01637    0.01861
  4 Pd   -0.00069   -0.00571   -0.02752
  5 Pd    0.01392    0.01078    0.02750
  6 Au    0.00305   -0.00477   -0.01578
  7 Pd    0.00492   -0.00257   -0.00153
  8 Pd    0.01390    0.01405   -0.00686
  9 Pd    0.00608    0.02004    0.00209
 10 Pd    0.00572   -0.00474   -0.00889
 11 Pd    0.00012    0.00906   -0.01178
 12 Pd    0.00315    0.00290    0.01131
 13 Pd   -0.00200   -0.00044   -0.00704
 14 Pd    0.01212   -0.00056    0.01785
 15 Au    0.00660   -0.01469   -0.01295
 16 Pd   -0.00550    0.01593    0.00093
 17 Pd   -0.00820   -0.00375    0.03096
 18 Pd   -0.00622   -0.01410   -0.02794
 19 Pd    0.00497   -0.00649   -0.01926
 20 Pd   -0.02503    0.00218    0.02932
 21 Pd    0.00357    0.00073   -0.02582
 22 Pd   -0.01072    0.00083   -0.00855
 23 Au    0.01139    0.01457    0.00401
 24 Pd    0.00558    0.00012   -0.00199
 25 Pd    0.00275   -0.00123    0.00783
 26 Pd   -0.01174   -0.00539   -0.01420
 27 Au    0.02423   -0.00290    0.02380
 28 Au   -0.00516   -0.00141   -0.02550
 29 Pd    0.02195    0.00157    0.01679
 30 Pd   -0.00642   -0.04416    0.02473
 31 Pd   -0.00192   -0.01246   -0.01155
 32 Au   -0.00257   -0.00253   -0.01595
 33 Pd    0.00513   -0.00399   -0.00785
 34 Pd    0.00003    0.00012    0.01412
 35 Pd   -0.00232   -0.00814    0.00481
 36 Pd   -0.01257    0.01134    0.00528
 37 Pd    0.02937    0.00646    0.01797
 38 Pd   -0.02080    0.00345   -0.00182
 39 Au   -0.02145   -0.00135    0.01902
 40 Pd   -0.01724    0.03963    0.01323

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.968943    0.014921    9.989379    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.968709    2.031765    9.977852    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.978049    2.013675   11.995528    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.979597   -0.003695   11.961010    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975691   -0.001948   13.998554    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.981803    2.032233   14.002407    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.007879    2.016464   16.043470    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994720   -0.017178   16.050956    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.002604   -0.022761   18.056424    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979909    1.950415   18.082494    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.002307    3.997104   10.013596    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991235    5.981188    9.999555    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.967408    6.009798   11.972734    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982195    4.014600   11.984294    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.968303    4.012125   13.993079    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994420    5.993151   14.029316    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984049    6.007235   16.029921    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992312    4.022225   16.091274    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.922006    4.035312   18.043929    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.969630    6.064181   18.035413    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.923429    4.029368   19.800897    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.017612   -0.009998    9.979795    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.015483    2.013321   10.012499    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.011255    2.018687   11.979977    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994133   -0.013303   11.986099    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.009804   -0.012562   14.006110    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.994317    2.018241   13.995540    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.983078    2.017587   16.049232    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.981601   -0.026434   16.037287    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.985491   -0.028829   18.049746    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.012935    1.984382   18.062317    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986564    4.021388    9.994130    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.987756    6.008040    9.871544    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.019388    6.007418   11.974919    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.991890    4.024148   11.977967    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.018173    4.023807   14.015537    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.980613    5.998439   13.989828    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004104    6.003253   16.062418    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.989072    4.036244   16.042216    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.095904    4.035852   18.176102    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.025407    6.038273   18.058223    ( 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 13:04:56  -117.606797  -3.45
iter:   2 13:05:47  -117.828527  -3.65  -2.95
iter:   3 13:06:36  -117.617141c -3.88  -2.52
iter:   4 13:07:23  -117.578704c -4.64  -2.88
iter:   5 13:08:21  -117.577946c -5.40  -3.56
iter:   6 13:09:32  -117.577403c -5.46  -3.67
iter:   7 13:10:31  -117.577255c -5.74  -3.87
iter:   8 13:11:24  -117.577198c -6.18  -4.01c
iter:   9 13:12:13  -117.577234c -6.38  -4.12c
iter:  10 13:12:56  -117.577139c -6.59  -4.28c
iter:  11 13:13:45  -117.577357c -6.70  -4.21c
iter:  12 13:14:35  -117.577209c -7.09  -4.13c
iter:  13 13:15:25  -117.577186c -7.09  -4.51c
iter:  14 13:16:12  -117.577170c -7.21  -4.69c
iter:  15 13:17:03  -117.577148c -7.59c -4.77c

Converged after 15 iterations.

Dipole moment: (-0.295894, 5.352975, 0.177782) |e|*Ang

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

Kinetic:       -198.073226
Potential:      +24.070863
External:        +0.000000
XC:             +60.662619
Entropy (-ST):   -2.243258
Local:           -3.115775
--------------------------
Free energy:   -118.698777
Extrapolated:  -117.577148

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27794    1.35639
  0   307     -0.25954    1.27356
  0   308     -0.24831    1.22085
  0   309     -0.22169    1.09124

  1   306     -0.24272    1.19414
  1   307     -0.22969    1.13072
  1   308     -0.18892    0.92776
  1   309     -0.17998    0.88348


Fermi level: -0.20340

No gap

Forces in eV/Ang:
  0 Pd    0.00757    0.00168   -0.00490
  1 Pd    0.00601   -0.00926    0.01262
  2 Pd   -0.00093    0.00846   -0.00258
  3 Au    0.00813    0.00598    0.00223
  4 Pd   -0.00005   -0.00036   -0.00984
  5 Pd    0.01228    0.00312    0.00723
  6 Au   -0.01237   -0.00545   -0.01073
  7 Pd    0.01213   -0.00437    0.00578
  8 Pd    0.01596    0.01008   -0.00801
  9 Pd    0.00175    0.01433    0.00982
 10 Pd    0.00117   -0.00249   -0.00202
 11 Pd    0.00181    0.00721   -0.00887
 12 Pd   -0.00609   -0.01352    0.00028
 13 Pd   -0.00414   -0.00199   -0.01164
 14 Pd   -0.00255    0.00141    0.00898
 15 Au    0.01166   -0.01364    0.01369
 16 Pd   -0.00611    0.00588    0.00196
 17 Pd   -0.00054    0.00571   -0.00534
 18 Pd   -0.00132   -0.00423   -0.00503
 19 Pd    0.00069   -0.00680    0.00040
 20 Pd   -0.02095    0.00329    0.01415
 21 Pd   -0.00517    0.00420   -0.00969
 22 Pd   -0.00440   -0.00041   -0.00745
 23 Au   -0.00486   -0.00584   -0.00229
 24 Pd   -0.00098    0.00221   -0.01022
 25 Pd   -0.00772   -0.00091   -0.00649
 26 Pd    0.00333    0.00213   -0.01023
 27 Au    0.00824   -0.00288    0.00946
 28 Au    0.01288    0.00094   -0.01682
 29 Pd    0.00406    0.00317    0.01816
 30 Pd   -0.00143   -0.02002    0.02020
 31 Pd   -0.00044   -0.00562   -0.00950
 32 Au    0.00140   -0.00358    0.00210
 33 Pd    0.00127   -0.00308   -0.00891
 34 Pd    0.01025    0.00490    0.00810
 35 Pd   -0.00299    0.00196    0.00826
 36 Pd   -0.00451   -0.00583   -0.00672
 37 Pd    0.00103    0.00322    0.00038
 38 Pd   -0.00191    0.00473    0.00966
 39 Au   -0.01593    0.00217    0.02042
 40 Pd   -0.01028    0.01059    0.00686

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.868    23.868   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     98.423    98.423   1.3% ||
Hamiltonian:                                16.272     0.090   0.0% |
 Atomic:                                     5.434     4.571   0.1% |
  XC Correction:                             0.863     0.863   0.0% |
 Calculate atomic Hamiltonians:              7.051     7.051   0.1% |
 Communicate:                                0.043     0.043   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 3.604     3.604   0.0% |
LCAO initialization:                        76.031     0.386   0.0% |
 LCAO eigensolver:                           6.127     0.002   0.0% |
  Calculate projections:                     0.038     0.038   0.0% |
  DenseAtomicCorrection:                     0.028     0.028   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.316     0.316   0.0% |
  Potential matrix:                          5.693     5.693   0.1% |
  Sum over cells:                            0.042     0.042   0.0% |
 LCAO to grid:                              68.181    68.181   0.9% |
 Set positions (LCAO WFS):                   1.338     0.298   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.733     0.733   0.0% |
  ST tci:                                    0.236     0.236   0.0% |
  mktci:                                     0.070     0.070   0.0% |
PWDescriptor:                                0.529     0.529   0.0% |
Redistribute:                                0.044     0.044   0.0% |
SCF-cycle:                                7072.134   359.576   4.9% |-|
 Davidson:                                5828.717  1066.521  14.6% |-----|
  Apply H:                                 631.434   618.189   8.4% |--|
   HMM T:                                   13.245    13.245   0.2% |
  Subspace diag:                          1004.871     0.041   0.0% |
   calc_h_matrix:                          748.656   145.946   2.0% ||
    Apply H:                               602.710   589.632   8.1% |--|
     HMM T:                                 13.078    13.078   0.2% |
   diagonalize:                             21.758    21.758   0.3% |
   rotate_psi:                             234.416   234.416   3.2% ||
  calc. matrices:                         2116.474   902.027  12.3% |----|
   Apply H:                               1214.447  1188.338  16.2% |-----|
    HMM T:                                  26.110    26.110   0.4% |
  diagonalize:                             575.566   575.566   7.9% |--|
  rotate_psi:                              433.851   433.851   5.9% |-|
 Density:                                  556.048     0.008   0.0% |
  Atomic density matrices:                   3.592     3.592   0.0% |
  Mix:                                     215.903   215.903   2.9% ||
  Multipole moments:                         0.124     0.124   0.0% |
  Pseudo density:                          336.420   336.412   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              308.282     1.941   0.0% |
  Atomic:                                   57.434    37.875   0.5% |
   XC Correction:                           19.559    19.559   0.3% |
  Calculate atomic Hamiltonians:           165.923   165.923   2.3% ||
  Communicate:                               0.302     0.302   0.0% |
  Poisson:                                   1.230     1.230   0.0% |
  XC 3D grid:                               81.451    81.451   1.1% |
 Orthonormalize:                            19.511     0.003   0.0% |
  calc_s_matrix:                             2.988     2.988   0.0% |
  inverse-cholesky:                          0.331     0.331   0.0% |
  projections:                              11.043    11.043   0.2% |
  rotate_psi_s:                              5.145     5.145   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.658    33.658   0.5% |
-------------------------------------------------------------------
Total:                                              7320.960 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:17:21 2023
