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

User:   lacmarco@node062.cluster
Date:   Mon Mar 27 10:04:08 2023
Arch:   x86_64
Pid:    83570
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: -9041063.528220

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: 183.94 MiB
  Calculator: 504.68 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: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 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: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Pd        Pd       |  
 |    |    Pd        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    AuAu      AuPd      |  
 |    |Pd Au     Pd Au    |  
 | Pd |    PdPd      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 Au     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     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 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Au     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 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     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 Pd     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 Au     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 10:06:35  -150.468661
iter:   2 10:07:25  -143.782756  -1.30  -1.21
iter:   3 10:08:15  -162.675716  -1.40  -1.26
iter:   4 10:09:06  -135.622695  -1.58  -1.19
iter:   5 10:09:57  -124.460756  -0.71  -1.32
iter:   6 10:10:48  -119.589966  -1.77  -1.66
iter:   7 10:11:39  -119.307910  -2.01  -1.78
iter:   8 10:12:31  -118.002345  -2.39  -1.85
iter:   9 10:13:27  -117.662693  -2.46  -1.94
iter:  10 10:14:22  -117.143922  -2.67  -2.01
iter:  11 10:15:19  -116.983151  -2.78  -2.13
iter:  12 10:16:16  -116.885525c -2.94  -2.25
iter:  13 10:17:13  -116.740204c -3.32  -2.35
iter:  14 10:18:10  -116.644868c -3.19  -2.44
iter:  15 10:19:07  -116.589955c -3.49  -2.63
iter:  16 10:20:05  -116.577897c -3.57  -2.91
iter:  17 10:21:02  -116.580861c -4.54  -3.23
iter:  18 10:22:00  -116.576805c -5.02  -3.22
iter:  19 10:22:58  -116.577418c -5.36  -3.30
iter:  20 10:23:55  -116.575552c -5.44  -3.36
iter:  21 10:24:52  -116.577672c -5.05  -3.41
iter:  22 10:25:50  -116.577055c -5.72  -3.47
iter:  23 10:26:47  -116.575795c -5.71  -3.59
iter:  24 10:27:27  -116.576196c -6.58  -3.91
iter:  25 10:28:05  -116.575502c -6.31  -3.85
iter:  26 10:28:42  -116.575819c -6.63  -4.02c
iter:  27 10:29:19  -116.575516c -7.03  -4.06c
iter:  28 10:29:57  -116.575624c -6.72  -4.09c
iter:  29 10:30:34  -116.575910c -7.07  -4.16c
iter:  30 10:31:12  -116.575811c -7.31  -4.19c
iter:  31 10:31:49  -116.575868c -7.45c -4.39c

Converged after 31 iterations.

Dipole moment: (-3.201990, -0.231794, 0.041891) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -176.909568
Potential:       +9.486785
External:        +0.000000
XC:             +54.795198
Entropy (-ST):   -2.135872
Local:           -2.880347
--------------------------
Free energy:   -117.643804
Extrapolated:  -116.575868

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32639    1.45484
  0   304     -0.29962    1.34252
  0   305     -0.26757    1.19419
  0   306     -0.23140    1.01584

  1   303     -0.31337    1.40174
  1   304     -0.28224    1.26368
  1   305     -0.26205    1.16750
  1   306     -0.24027    1.06012


Fermi level: -0.22823

No gap

Forces in eV/Ang:
  0 Pd    0.00361   -0.11874    0.04567
  1 Pd   -0.00086   -0.11827   -0.20276
  2 Au   -0.17057   -0.35814   -0.68493
  3 Pd    0.10866   -0.34615   -0.34250
  4 Au   -0.17937   -0.36241    0.18677
  5 Au    0.37847   -0.16489    0.55023
  6 Pd   -0.14438   -0.04568    0.47919
  7 Pd    0.11744   -0.10661    0.45519
  8 Pd   -0.01779    0.00121   -0.18730
  9 Pd   -0.10985   -0.24708    0.00710
 10 Pd   -0.00192    0.10867   -0.20644
 11 Pd    0.00685    0.12360    0.09375
 12 Pd    0.00134    0.23628   -0.33385
 13 Au    0.16366    0.52269   -0.52349
 14 Au   -0.19049    0.35665    0.55625
 15 Pd    0.28742    0.12078    0.11717
 16 Pd   -0.04813    0.03994    0.28878
 17 Pd   -0.05140    0.11415    0.13027
 18 Pd   -0.13104   -0.00182   -0.01072
 19 Pd   -0.10950    0.25341   -0.00201
 20 Au   -0.11912    0.00373   -0.47276
 21 Pd   -0.00059   -0.12097    0.08758
 22 Pd   -0.00471   -0.10991   -0.16944
 23 Au    0.16977   -0.34496   -0.31298
 24 Pd   -0.10747   -0.22050   -0.23373
 25 Pd    0.12151   -0.26920    0.12003
 26 Pd   -0.28810   -0.12765    0.42123
 27 Pd    0.15465   -0.19426    0.08493
 28 Pd   -0.10735    0.00365    0.18761
 29 Pd    0.02571   -0.00665   -0.24656
 30 Pd    0.10125   -0.13213   -0.20774
 31 Pd    0.01004    0.11340   -0.15322
 32 Pd   -0.00716    0.11930    0.10222
 33 Pd   -0.00535    0.23058   -0.07716
 34 Au   -0.16470    0.33368   -0.31276
 35 Pd    0.10977    0.25910    0.39182
 36 Pd   -0.26576    0.13785    0.12616
 37 Pd    0.03618    0.17665   -0.10109
 38 Pd    0.01999    0.00117    0.23079
 39 Au    0.30533    0.00168    0.37290
 40 Pd    0.11228    0.13781   -0.21776

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988570   -0.011874   10.004567    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993571    1.993620    9.979724    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.971152    1.969633   11.936955    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004522   -0.034615   11.971198    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.970272   -0.036241   14.029571    ( 0.0000,  0.0000,  0.0000)
   5 Au     5.031504    1.988958   14.065917    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973771    2.000880   16.064262    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005400   -0.010661   16.061861    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986430    0.000121   18.003059    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982671    1.980740   18.022500    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988018    4.021762    9.979356    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994342    6.028703   10.009375    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988343    6.039971   11.972063    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.010022    4.063164   11.953098    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.969160    4.046560   14.066520    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.022399    6.028421   14.022612    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983396    6.020336   16.045220    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.988516    4.022310   16.029369    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.975105    4.010713   18.020717    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.982707    6.041683   18.021589    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.981745    4.011268   19.979961    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999045   -0.012097   10.008758    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982291    1.994457    9.983056    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.016081    1.970952   11.974149    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.972015   -0.022050   11.982074    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011255   -0.026920   14.022898    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.953952    1.992682   14.053018    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014569    1.986021   16.024835    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.972027    0.000365   16.035104    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001675   -0.000665   17.997134    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.992887    1.992235   18.001016    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000108    4.022234    9.984678    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982046    6.028272   10.010222    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998569    6.039400   11.997731    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.966292    4.044263   11.974172    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.010081    4.036804   14.050077    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.956186    6.030127   14.023510    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002722    6.034008   16.006234    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984761    4.011012   16.039422    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.029637    4.011063   18.059080    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.993990    6.030124   18.000013    ( 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 10:33:02  -131.190575  -1.11
iter:   2 10:33:54  -197.085411  -0.89  -1.66
iter:   3 10:34:39  -124.040299  -1.52  -1.25
iter:   4 10:35:18  -118.436681  -1.95  -1.89
iter:   5 10:35:58  -117.457313  -2.60  -2.12
iter:   6 10:36:38  -118.336673  -2.47  -2.31
iter:   7 10:37:19  -116.945318  -2.92  -2.09
iter:   8 10:37:59  -116.884044  -3.76  -2.62
iter:   9 10:38:38  -116.867145c -3.67  -2.73
iter:  10 10:39:15  -116.855404c -4.14  -2.82
iter:  11 10:39:54  -116.854929c -4.52  -2.91
iter:  12 10:40:33  -116.909235c -4.22  -2.98
iter:  13 10:41:13  -116.846443c -4.32  -2.69
iter:  14 10:41:53  -116.847428c -4.79  -3.24
iter:  15 10:42:32  -116.846981c -4.98  -3.28
iter:  16 10:43:13  -116.847807c -4.89  -3.42
iter:  17 10:43:52  -116.846249c -5.50  -3.60
iter:  18 10:44:32  -116.846987c -5.45  -3.70
iter:  19 10:45:12  -116.845737c -5.81  -3.76
iter:  20 10:45:52  -116.846194c -5.83  -3.60
iter:  21 10:46:31  -116.845965c -6.31  -4.01c
iter:  22 10:47:11  -116.845741c -6.60  -4.18c
iter:  23 10:47:51  -116.845930c -6.93  -4.30c
iter:  24 10:48:30  -116.845738c -6.84  -4.33c
iter:  25 10:49:09  -116.846065c -6.90  -4.39c
iter:  26 10:49:48  -116.845708c -7.06  -4.48c
iter:  27 10:50:28  -116.845881c -7.19  -4.35c
iter:  28 10:51:08  -116.845900c -7.73c -4.94c

Converged after 28 iterations.

Dipole moment: (-3.036154, 6.840499, 0.042383) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -183.050678
Potential:      +14.836987
External:        +0.000000
XC:             +55.316451
Entropy (-ST):   -2.165056
Local:           -2.866132
--------------------------
Free energy:   -117.928428
Extrapolated:  -116.845900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.31461    1.41021
  0   304     -0.29193    1.31172
  0   305     -0.27091    1.21399
  0   306     -0.23647    1.04511

  1   303     -0.30147    1.35412
  1   304     -0.28329    1.27219
  1   305     -0.26659    1.19327
  1   306     -0.24052    1.06527


Fermi level: -0.22744

No gap

Forces in eV/Ang:
  0 Pd   -0.00539   -0.15081   -0.21912
  1 Pd    0.04799   -0.04183   -0.13922
  2 Au    0.10826    0.14512    0.27100
  3 Pd   -0.03102    0.05224    0.06875
  4 Au    0.06438    0.09382    0.00970
  5 Au   -0.13835    0.03666   -0.16961
  6 Pd    0.01912   -0.05013    0.03603
  7 Pd   -0.03333   -0.05224    0.12364
  8 Pd   -0.04715   -0.02543    0.02172
  9 Pd    0.01146   -0.09335    0.01748
 10 Pd   -0.02491    0.06658   -0.17245
 11 Pd    0.02570    0.13871   -0.23319
 12 Pd   -0.02798   -0.02059    0.01868
 13 Au   -0.08186   -0.21451    0.17874
 14 Au    0.03760   -0.12746   -0.22362
 15 Pd    0.02197    0.02784    0.04619
 16 Pd    0.00234    0.07216    0.16713
 17 Pd    0.08027    0.04695    0.23903
 18 Pd   -0.09987    0.02206    0.03882
 19 Pd    0.00676    0.08784    0.05419
 20 Au   -0.10571    0.00736   -0.31747
 21 Pd    0.00821   -0.11238   -0.16943
 22 Pd   -0.05889   -0.03457   -0.24686
 23 Au   -0.08160    0.08130    0.07299
 24 Pd    0.01125   -0.06630   -0.00254
 25 Pd    0.01223   -0.02801   -0.00583
 26 Pd    0.03721    0.03247   -0.03707
 27 Pd    0.03840    0.03313    0.21644
 28 Pd    0.00672   -0.03868    0.06789
 29 Pd    0.05634   -0.03068   -0.00309
 30 Pd    0.01684   -0.09820    0.01344
 31 Pd    0.03394    0.04508   -0.19891
 32 Pd   -0.02715    0.09721   -0.13279
 33 Pd    0.04155    0.06045   -0.00485
 34 Au    0.06105   -0.06187    0.09716
 35 Pd    0.00162   -0.02148    0.01185
 36 Pd   -0.06631    0.00471    0.03205
 37 Pd   -0.00382   -0.03840    0.17076
 38 Pd   -0.08211    0.03010    0.19426
 39 Au    0.14374    0.02171    0.15223
 40 Pd    0.02723    0.10300   -0.04601

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988119   -0.028507    9.984381    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.998159    1.987449    9.962670    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.978425    1.977019   11.950453    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003530   -0.035920   11.971543    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.973175   -0.033854   14.033910    ( 0.0000,  0.0000,  0.0000)
   5 Au     5.025138    1.989466   14.059687    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972970    1.995238   16.076461    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004345   -0.017617   16.082026    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.981582   -0.002296   18.001726    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981766    1.967277   18.024306    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985593    4.030132    9.959046    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.996932    6.044264    9.988717    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.985684    6.042307   11.967763    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.005156    4.052124   11.960692    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.969291    4.040841   14.055219    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.029751    6.033295   14.029180    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982742    6.027987   16.066522    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995278    4.028896   16.054675    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.963135    4.012796   18.024245    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981357    6.054733   18.026750    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.969431    4.012042   19.940881    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999822   -0.025084    9.994104    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.976556    1.989135    9.956284    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.011351    1.972457   11.975440    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971133   -0.032433   11.977565    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.014645   -0.034519   14.024529    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.952265    1.993468   14.057147    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.021075    1.985654   16.047147    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970713   -0.003279   16.045039    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.007548   -0.003730   17.992339    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.996349    1.980404   17.998515    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.003548    4.028628    9.962802    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.979311    6.039774    9.999350    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.002457    6.049406   11.995858    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.969143    4.044416   11.977785    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.012240    4.039471   14.058363    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.944976    6.033095   14.028886    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003015    6.033548   16.020769    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.977249    4.013920   16.062267    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.048996    4.013177   18.080487    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.998651    6.042518   17.991627    ( 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 10:52:08  -126.246265  -1.88
iter:   2 10:52:47  -191.405218  -0.97  -1.74
iter:   3 10:53:26  -122.874325  -1.61  -1.28
iter:   4 10:54:05  -117.446602  -2.13  -1.97
iter:   5 10:54:44  -117.073090  -2.97  -2.47
iter:   6 10:55:24  -116.962752  -3.31  -2.65
iter:   7 10:56:03  -116.988860c -3.65  -2.81
iter:   8 10:56:41  -116.930832c -4.38  -2.71
iter:   9 10:57:20  -116.925471c -4.29  -3.00
iter:  10 10:58:00  -116.921411c -4.61  -3.12
iter:  11 10:58:39  -116.917279c -5.01  -3.22
iter:  12 10:59:19  -116.914024c -4.92  -3.38
iter:  13 10:59:57  -116.919154c -5.43  -3.57
iter:  14 11:00:37  -116.913587c -5.36  -3.43
iter:  15 11:01:15  -116.913445c -5.64  -3.55
iter:  16 11:01:54  -116.913382c -5.95  -3.89
iter:  17 11:02:33  -116.913404c -6.35  -4.04c
iter:  18 11:03:13  -116.913671c -6.50  -4.14c
iter:  19 11:03:52  -116.913599c -6.83  -4.43c
iter:  20 11:04:31  -116.913897c -6.94  -4.46c
iter:  21 11:05:11  -116.913780c -7.17  -4.41c
iter:  22 11:05:48  -116.913670c -7.43c -4.67c

Converged after 22 iterations.

Dipole moment: (-2.829461, 9.704401, 0.039934) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -187.244761
Potential:      +18.303176
External:        +0.000000
XC:             +56.013683
Entropy (-ST):   -2.168803
Local:           -2.901366
--------------------------
Free energy:   -117.998072
Extrapolated:  -116.913670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.31208    1.39182
  0   304     -0.29452    1.31504
  0   305     -0.27227    1.21163
  0   306     -0.23859    1.04646

  1   303     -0.30082    1.34314
  1   304     -0.28498    1.27147
  1   305     -0.27114    1.20625
  1   306     -0.24264    1.06667


Fermi level: -0.22929

No gap

Forces in eV/Ang:
  0 Pd   -0.00795   -0.00666   -0.09565
  1 Pd    0.00983   -0.02755   -0.06053
  2 Au   -0.02311    0.00926   -0.02583
  3 Pd   -0.04029    0.05398    0.01891
  4 Au    0.02079    0.02566    0.02271
  5 Au   -0.00854    0.01154    0.04921
  6 Pd    0.04873    0.03259   -0.06292
  7 Pd   -0.00546    0.03627   -0.05295
  8 Pd   -0.03637    0.00297    0.12147
  9 Pd    0.02309   -0.05526    0.01967
 10 Pd   -0.01016    0.02498   -0.06868
 11 Pd    0.02625    0.01016   -0.09870
 12 Pd    0.02207   -0.04198    0.02436
 13 Au    0.01315   -0.01972   -0.02656
 14 Au    0.01851    0.00851    0.04005
 15 Pd   -0.04586   -0.02824    0.04414
 16 Pd    0.01366   -0.05026   -0.05513
 17 Pd    0.01891   -0.01878    0.11558
 18 Pd   -0.10681    0.00196    0.01034
 19 Pd    0.03354    0.04863    0.08490
 20 Au   -0.08563    0.00171   -0.15065
 21 Pd    0.00202   -0.02420   -0.11463
 22 Pd   -0.00163   -0.02449   -0.06384
 23 Au    0.00715    0.05081   -0.02582
 24 Pd    0.05859    0.08823   -0.01415
 25 Pd   -0.03369    0.08825    0.03986
 26 Pd    0.01476    0.01005   -0.01268
 27 Pd   -0.06654    0.04273    0.04664
 28 Pd    0.02120   -0.00320   -0.06712
 29 Pd    0.04477   -0.02684    0.09647
 30 Pd    0.01828   -0.07103    0.09740
 31 Pd    0.00562    0.03902   -0.05683
 32 Pd   -0.02233    0.01119   -0.10865
 33 Pd   -0.04040   -0.08144   -0.04402
 34 Au   -0.00526   -0.06978   -0.03987
 35 Pd   -0.02871   -0.05430    0.01350
 36 Pd    0.06090   -0.03853    0.05738
 37 Pd   -0.02065   -0.05835    0.12416
 38 Pd    0.02398    0.01247    0.01530
 39 Au    0.09602    0.01943    0.13669
 40 Pd   -0.00416    0.06924    0.07572

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986937   -0.036547    9.964384    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001221    1.980821    9.947051    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.977351    1.979122   11.948615    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998547   -0.031392   11.972217    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.975998   -0.031620   14.039576    ( 0.0000,  0.0000,  0.0000)
   5 Au     5.023641    1.990238   14.066643    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978139    1.996975   16.075790    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003880   -0.016260   16.085632    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.974893   -0.002855   18.015826    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.983779    1.953501   18.027590    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.983321    4.037239    9.941080    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001370    6.052362    9.968408    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987494    6.039121   11.967366    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.005852    4.048151   11.957339    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.970672    4.041675   14.059038    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.028314    6.032236   14.038099    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983980    6.024728   16.069369    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.000083    4.029691   16.080227    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.943939    4.013855   18.026903    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984545    6.067528   18.039711    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.952900    4.012587   19.903506    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000384   -0.033969    9.974061    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974070    1.983280    9.936612    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.011360    1.977684   11.970880    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.977747   -0.026351   11.972675    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012304   -0.027613   14.030974    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.951908    1.994363   14.059469    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.015904    1.989943   16.062383    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.972336   -0.005101   16.041321    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.015768   -0.008429   18.001531    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.000626    1.965871   18.008942    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.005677    4.036797    9.946045    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.975319    6.046389    9.981642    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998742    6.044107   11.989018    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.968670    4.037330   11.972325    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.009993    4.034953   14.065527    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.946957    6.030055   14.039094    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000668    6.026824   16.041919    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.977506    4.016675   16.074480    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.070664    4.016520   18.108577    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.000566    6.057073   17.996894    ( 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 11:06:42  -122.376683  -2.03
iter:   2 11:07:20  -166.460084  -1.23  -1.86
iter:   3 11:08:00  -120.996251  -1.84  -1.39
iter:   4 11:08:38  -117.246096  -2.32  -2.06
iter:   5 11:09:18  -117.045272  -3.21  -2.54
iter:   6 11:09:58  -117.001741c -3.50  -2.70
iter:   7 11:10:38  -116.964301c -4.14  -2.79
iter:   8 11:11:17  -116.961242c -4.40  -3.05
iter:   9 11:11:55  -116.957763c -4.48  -3.11
iter:  10 11:12:34  -116.955510c -5.01  -3.24
iter:  11 11:13:11  -116.952113c -5.14  -3.32
iter:  12 11:13:51  -116.950483c -5.23  -3.56
iter:  13 11:14:30  -116.953894c -5.56  -3.69
iter:  14 11:15:07  -116.949903c -5.64  -3.59
iter:  15 11:15:44  -116.950074c -5.85  -3.62
iter:  16 11:16:21  -116.950201c -6.30  -3.97
iter:  17 11:16:58  -116.950390c -6.45  -4.11c
iter:  18 11:17:35  -116.950518c -6.71  -4.27c
iter:  19 11:18:12  -116.950419c -7.01  -4.42c
iter:  20 11:18:50  -116.950672c -7.09  -4.49c
iter:  21 11:19:28  -116.950334c -7.19  -4.39c
iter:  22 11:20:05  -116.950406c -7.54c -4.64c

Converged after 22 iterations.

Dipole moment: (-2.516488, 9.816257, 0.035234) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -192.478409
Potential:      +22.635223
External:        +0.000000
XC:             +56.888854
Entropy (-ST):   -2.166803
Local:           -2.912672
--------------------------
Free energy:   -118.033807
Extrapolated:  -116.950406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.31574    1.38645
  0   304     -0.29990    1.31710
  0   305     -0.27677    1.20965
  0   306     -0.24411    1.04947

  1   303     -0.30610    1.34472
  1   304     -0.29152    1.27893
  1   305     -0.27890    1.21981
  1   306     -0.24795    1.06856


Fermi level: -0.23421

No gap

Forces in eV/Ang:
  0 Pd    0.00163    0.02859   -0.01601
  1 Pd   -0.00535   -0.00921   -0.00272
  2 Au   -0.00677    0.00051   -0.10579
  3 Pd    0.00424    0.01787   -0.02179
  4 Au   -0.00268   -0.00248   -0.02599
  5 Au    0.01491    0.04619    0.02257
  6 Pd    0.00182    0.02309   -0.00690
  7 Pd    0.00183    0.00354   -0.02290
  8 Pd   -0.00014    0.00562    0.06663
  9 Pd    0.00993   -0.04137    0.01591
 10 Pd    0.00368    0.00567    0.00024
 11 Pd   -0.00209   -0.03055   -0.01171
 12 Pd    0.00303   -0.02289   -0.01342
 13 Au   -0.00431    0.01675   -0.08288
 14 Au    0.02554   -0.00297    0.03607
 15 Pd    0.00227   -0.03681    0.01414
 16 Pd    0.03376   -0.01630   -0.01473
 17 Pd    0.00132   -0.02234    0.06942
 18 Pd   -0.09325   -0.00548   -0.01824
 19 Pd    0.00025    0.05901    0.02818
 20 Au   -0.06758   -0.01491    0.01465
 21 Pd   -0.00158    0.02922   -0.01567
 22 Pd    0.00844   -0.00987   -0.00557
 23 Au   -0.00128   -0.02079   -0.06901
 24 Pd   -0.00564    0.02090   -0.00755
 25 Pd   -0.00927    0.00739   -0.00125
 26 Pd    0.00060    0.01783    0.00371
 27 Pd   -0.00689    0.03344    0.02750
 28 Pd    0.00459    0.02865   -0.04291
 29 Pd    0.02306    0.00305    0.08446
 30 Pd    0.01216   -0.04063    0.05894
 31 Pd   -0.00721    0.00884   -0.01177
 32 Pd    0.00164   -0.02295   -0.02265
 33 Pd   -0.00004   -0.01407    0.00755
 34 Au    0.00196    0.01037   -0.06002
 35 Pd   -0.01584   -0.01006    0.00610
 36 Pd   -0.00220   -0.01989   -0.02315
 37 Pd   -0.01274   -0.02075    0.02212
 38 Pd    0.00262   -0.03314   -0.02140
 39 Au    0.08020   -0.00961    0.07780
 40 Pd    0.01241    0.03987    0.09199

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986706   -0.038848    9.950988    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002490    1.975945    9.937735    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.977825    1.981680   11.935844    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997403   -0.027670   11.969329    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.977191   -0.030686   14.038518    ( 0.0000,  0.0000,  0.0000)
   5 Au     5.023786    1.997416   14.070506    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.979796    1.999526   16.077517    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003738   -0.017021   16.088257    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.971649   -0.002791   18.029623    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985643    1.939937   18.031376    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.982578    4.042279    9.930689    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003047    6.054130    9.955430    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987839    6.035331   11.964244    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.004220    4.046655   11.946020    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.974905    4.040056   14.062691    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.029988    6.027675   14.044495    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989174    6.023207   16.073261    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.003402    4.028246   16.104420    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.921439    4.013881   18.025891    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985231    6.083291   18.049072    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.934907    4.010746   19.884755    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000512   -0.035540    9.962053    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.973152    1.978750    9.923258    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.009999    1.976613   11.959671    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978721   -0.023947   11.968992    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011045   -0.026261   14.033141    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.951500    1.997465   14.061697    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014896    1.996102   16.076532    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.973194   -0.002329   16.036288    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.023103   -0.010160   18.015617    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.004558    1.952576   18.020203    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.006105    4.042142    9.933863    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973675    6.047830    9.970243    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998558    6.042853   11.987598    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.969528    4.036709   11.962736    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.007496    4.032725   14.070601    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.944513    6.026915   14.040096    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998145    6.021592   16.055186    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.976127    4.013345   16.080623    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.093790    4.016640   18.133799    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.004109    6.070400   18.010012    ( 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 11:21:01  -118.530609  -2.26
iter:   2 11:21:37  -126.127336  -1.96  -2.13
iter:   3 11:22:14  -118.179639  -2.30  -1.79
iter:   4 11:22:51  -117.044827  -3.02  -2.24
iter:   5 11:23:28  -116.990579  -3.60  -2.74
iter:   6 11:24:05  -116.974106c -4.37  -2.94
iter:   7 11:24:41  -116.970271c -4.67  -3.15
iter:   8 11:25:18  -116.969864c -4.67  -3.28
iter:   9 11:25:54  -116.967924c -5.23  -3.41
iter:  10 11:26:31  -116.970157c -5.43  -3.56
iter:  11 11:27:08  -116.967542c -5.74  -3.54
iter:  12 11:27:44  -116.966739c -5.69  -3.76
iter:  13 11:28:21  -116.967240c -6.17  -3.79
iter:  14 11:28:58  -116.966863c -6.11  -3.98
iter:  15 11:29:35  -116.967089c -6.21  -4.03c
iter:  16 11:30:12  -116.966824c -6.59  -4.18c
iter:  17 11:30:49  -116.967272c -6.58  -4.27c
iter:  18 11:31:26  -116.966992c -7.23  -4.32c
iter:  19 11:32:02  -116.966866c -7.19  -4.63c
iter:  20 11:32:39  -116.966921c -7.66c -4.71c

Converged after 20 iterations.

Dipole moment: (-2.198766, 9.585213, 0.029469) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -196.941167
Potential:      +26.352939
External:        +0.000000
XC:             +57.634811
Entropy (-ST):   -2.163764
Local:           -2.931622
--------------------------
Free energy:   -118.048803
Extrapolated:  -116.966921

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32049    1.38501
  0   304     -0.30511    1.31766
  0   305     -0.28183    1.20947
  0   306     -0.24946    1.05074

  1   303     -0.31126    1.34504
  1   304     -0.29779    1.28435
  1   305     -0.28506    1.22489
  1   306     -0.25386    1.07268


Fermi level: -0.23930

No gap

Forces in eV/Ang:
  0 Pd    0.00198    0.02212    0.01924
  1 Pd   -0.00789    0.00165   -0.01127
  2 Au   -0.01763   -0.01787   -0.06439
  3 Pd    0.00460   -0.02119   -0.01652
  4 Au    0.00126   -0.00768   -0.04467
  5 Au    0.03366    0.01408    0.00351
  6 Pd   -0.00546   -0.01335    0.01545
  7 Pd    0.01760    0.01835   -0.03038
  8 Pd    0.01452    0.01146    0.02226
  9 Pd    0.00122   -0.00543    0.02696
 10 Pd    0.00292   -0.00178   -0.00366
 11 Pd   -0.00565   -0.02477    0.02415
 12 Pd    0.00475    0.01291   -0.01290
 13 Au    0.01831    0.03391   -0.05132
 14 Au    0.00245    0.01269    0.01414
 15 Pd    0.00476   -0.02673   -0.01767
 16 Pd   -0.00924    0.00732   -0.01049
 17 Pd    0.00066   -0.01475    0.05026
 18 Pd   -0.03656   -0.00495    0.00078
 19 Pd   -0.00026    0.00451    0.02801
 20 Au   -0.03690   -0.01399    0.04102
 21 Pd   -0.00163    0.02093    0.01157
 22 Pd    0.00787    0.00230    0.01021
 23 Au    0.01412   -0.00576   -0.02141
 24 Pd   -0.00660    0.00023   -0.00768
 25 Pd   -0.01398    0.01029   -0.00375
 26 Pd   -0.01282    0.01645   -0.03376
 27 Pd    0.00304   -0.00783   -0.00089
 28 Pd   -0.00394   -0.00059   -0.00891
 29 Pd    0.00918    0.01248    0.04253
 30 Pd    0.01075   -0.02354    0.04238
 31 Pd   -0.00736   -0.00399    0.00650
 32 Pd    0.00551   -0.01752    0.00686
 33 Pd   -0.00956    0.00073    0.00160
 34 Au   -0.01395    0.00469   -0.02252
 35 Pd   -0.00265   -0.00238   -0.02550
 36 Pd    0.00852   -0.01666   -0.02044
 37 Pd    0.02322    0.00756    0.00202
 38 Pd   -0.00771    0.00295   -0.03810
 39 Au    0.00413   -0.00417    0.05590
 40 Pd    0.01424    0.01678    0.04545

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986796   -0.038289    9.946765    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002366    1.974040    9.931324    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.976398    1.981314   11.925712    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997139   -0.028898   11.966888    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.978458   -0.030525   14.032420    ( 0.0000,  0.0000,  0.0000)
   5 Au     5.027202    2.001702   14.070947    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.979975    1.997974   16.080482    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005844   -0.015050   16.086106    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.971948   -0.001434   18.037559    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.986543    1.933753   18.036562    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.982410    4.044471    9.924599    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003230    6.052946    9.951864    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988457    6.035750   11.961716    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.005654    4.048808   11.937171    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.976811    4.040301   14.063866    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.031241    6.022890   14.044742    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989365    6.024293   16.074593    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005440    4.026282   16.121876    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.908073    4.013465   18.026263    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985640    6.089821   18.056870    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.922822    4.008387   19.880079    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000430   -0.034649    9.957587    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.973303    1.977149    9.917524    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.010874    1.976587   11.954013    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978581   -0.023509   11.966565    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.008712   -0.024283   14.033567    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.949889    2.000963   14.057380    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.015088    1.997224   16.083214    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.973029   -0.002147   16.034089    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.027423   -0.009460   18.025929    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.007568    1.943830   18.029973    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.005640    4.043972    9.928557    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973497    6.047095    9.965772    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.997310    6.042856   11.986947    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.968321    4.036191   11.957523    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.006330    4.031319   14.068978    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.944546    6.023585   14.038459    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000551    6.020471   16.061984    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.973925    4.013326   16.079529    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.103342    4.016505   18.151698    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.007449    6.078250   18.019823    ( 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 11:33:34  -117.521531  -2.70
iter:   2 11:34:11  -121.052271  -2.38  -2.30
iter:   3 11:34:48  -117.445121  -2.64  -1.98
iter:   4 11:35:24  -117.028405  -3.53  -2.38
iter:   5 11:36:01  -116.978717  -4.14  -2.89
iter:   6 11:36:38  -116.977017c -4.90  -3.10
iter:   7 11:37:15  -116.973992c -4.86  -3.39
iter:   8 11:37:52  -116.972808c -5.38  -3.61
iter:   9 11:38:29  -116.973690c -5.62  -3.71
iter:  10 11:39:05  -116.971994c -5.81  -3.82
iter:  11 11:39:42  -116.972774c -6.35  -3.87
iter:  12 11:40:19  -116.972795c -6.39  -4.03c
iter:  13 11:40:56  -116.972467c -6.32  -4.11c
iter:  14 11:41:32  -116.972526c -6.85  -4.36c
iter:  15 11:42:09  -116.972321c -6.97  -4.39c
iter:  16 11:42:46  -116.972414c -7.28  -4.57c
iter:  17 11:43:23  -116.972163c -7.28  -4.68c
iter:  18 11:43:59  -116.972278c -7.78c -4.66c

Converged after 18 iterations.

Dipole moment: (-2.044319, 9.264634, 0.026587) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -199.536999
Potential:      +28.510153
External:        +0.000000
XC:             +58.073070
Entropy (-ST):   -2.161963
Local:           -2.937521
--------------------------
Free energy:   -118.053259
Extrapolated:  -116.972278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32299    1.38313
  0   304     -0.30841    1.31924
  0   305     -0.28539    1.21240
  0   306     -0.25259    1.05167

  1   303     -0.31488    1.34799
  1   304     -0.30151    1.28795
  1   305     -0.28799    1.22482
  1   306     -0.25819    1.07956


Fermi level: -0.24225

No gap

Forces in eV/Ang:
  0 Pd    0.00203    0.00640    0.01658
  1 Pd   -0.00377    0.00599   -0.00609
  2 Au    0.00707    0.00154   -0.01714
  3 Pd    0.01047   -0.00721   -0.01415
  4 Au   -0.00065    0.00341   -0.01378
  5 Au    0.00068    0.01261   -0.00440
  6 Pd   -0.01186   -0.01410   -0.00258
  7 Pd    0.01123   -0.00286   -0.00387
  8 Pd    0.02543    0.00215   -0.00825
  9 Pd    0.00033    0.00277    0.02471
 10 Pd   -0.00015   -0.00464   -0.00103
 11 Pd   -0.00527   -0.00620    0.01497
 12 Pd   -0.00520    0.00165   -0.01346
 13 Au   -0.00377    0.00112   -0.01491
 14 Au    0.01275   -0.00401    0.00723
 15 Pd    0.00344   -0.01184    0.00026
 16 Pd   -0.00404    0.01564   -0.00486
 17 Pd   -0.00266   -0.00127    0.00144
 18 Pd   -0.00399   -0.00199    0.00720
 19 Pd   -0.00082   -0.00580    0.00343
 20 Au   -0.02369   -0.01089    0.03912
 21 Pd   -0.00203    0.00803    0.01844
 22 Pd    0.00133    0.00820    0.00478
 23 Au   -0.00541   -0.00915   -0.01327
 24 Pd   -0.01448   -0.01378   -0.00523
 25 Pd    0.00460   -0.00830   -0.00813
 26 Pd    0.00181   -0.00402   -0.01466
 27 Pd    0.01961   -0.00667   -0.00436
 28 Pd    0.00222    0.00248   -0.00145
 29 Pd   -0.00726    0.00948    0.00974
 30 Pd   -0.00587    0.00673    0.01128
 31 Pd   -0.00089   -0.00957    0.00171
 32 Pd    0.00318   -0.00775    0.01656
 33 Pd    0.00623    0.01232   -0.00580
 34 Au    0.00259    0.01438   -0.01317
 35 Pd   -0.00389    0.01057   -0.00703
 36 Pd    0.00254    0.00841   -0.01849
 37 Pd    0.01073    0.00980   -0.00707
 38 Pd   -0.01700   -0.00243   -0.00585
 39 Au   -0.00104   -0.00292    0.02016
 40 Pd    0.00319   -0.00816    0.01363

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.206    16.206   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     70.620    70.620   1.2% |
Hamiltonian:                                13.673     0.060   0.0% |
 Atomic:                                     4.945     4.086   0.1% |
  XC Correction:                             0.858     0.858   0.0% |
 Calculate atomic Hamiltonians:              5.655     5.655   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.042     0.042   0.0% |
 XC 3D grid:                                 2.957     2.957   0.0% |
LCAO initialization:                        75.536     0.404   0.0% |
 LCAO eigensolver:                           5.772     0.002   0.0% |
  Calculate projections:                     0.048     0.048   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.403     0.403   0.0% |
  Potential matrix:                          5.230     5.230   0.1% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                              67.953    67.953   1.1% |
 Set positions (LCAO WFS):                   1.408     0.260   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.836     0.836   0.0% |
  ST tci:                                    0.241     0.241   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.801     0.801   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                5794.428   453.434   7.6% |--|
 Davidson:                                4639.454   986.544  16.4% |------|
  Apply H:                                 438.684   428.643   7.1% |--|
   HMM T:                                   10.041    10.041   0.2% |
  Subspace diag:                           781.843     0.036   0.0% |
   calc_h_matrix:                          556.623   129.148   2.2% ||
    Apply H:                               427.475   417.105   6.9% |--|
     HMM T:                                 10.370    10.370   0.2% |
   diagonalize:                             18.675    18.675   0.3% |
   rotate_psi:                             206.509   206.509   3.4% ||
  calc. matrices:                         1679.141   817.577  13.6% |----|
   Apply H:                                861.564   841.205  14.0% |-----|
    HMM T:                                  20.359    20.359   0.3% |
  diagonalize:                             386.046   386.046   6.4% |--|
  rotate_psi:                              367.196   367.196   6.1% |-|
 Density:                                  422.709     0.007   0.0% |
  Atomic density matrices:                   1.599     1.599   0.0% |
  Mix:                                     168.014   168.014   2.8% ||
  Multipole moments:                         0.109     0.109   0.0% |
  Pseudo density:                          252.979   252.971   4.2% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              261.653     1.434   0.0% |
  Atomic:                                   56.903    37.484   0.6% |
   XC Correction:                           19.420    19.420   0.3% |
  Calculate atomic Hamiltonians:           132.363   132.363   2.2% ||
  Communicate:                               1.069     1.069   0.0% |
  Poisson:                                   0.974     0.974   0.0% |
  XC 3D grid:                               68.910    68.910   1.1% |
 Orthonormalize:                            17.179     0.003   0.0% |
  calc_s_matrix:                             2.774     2.774   0.0% |
  inverse-cholesky:                          0.233     0.233   0.0% |
  projections:                               9.416     9.416   0.2% |
  rotate_psi_s:                              4.754     4.754   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.211    32.211   0.5% |
-------------------------------------------------------------------
Total:                                              6003.506 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 11:44:11 2023
