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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 11:15:23 2023
Arch:   x86_64
Pid:    69237
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: 184.42 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        |  
 |    |Au        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Au  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au     Pd Pd     Au  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Pd Au    |  
 | Au |    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    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 11:22:03  -151.679408
iter:   2 11:23:31  -142.565380  -1.29  -1.21
iter:   3 11:24:49  -141.235596  -1.56  -1.27
iter:   4 11:25:51  -181.895909  -0.83  -1.28
iter:   5 11:26:51  -138.681278  -0.67  -1.21
iter:   6 11:27:47  -124.920656  -1.65  -1.67
iter:   7 11:28:31  -119.575311  -1.73  -1.80
iter:   8 11:29:28  -119.698158  -2.47  -1.82
iter:   9 11:30:25  -118.741689  -2.08  -1.89
iter:  10 11:31:09  -117.584397  -2.56  -1.98
iter:  11 11:32:04  -117.422287  -2.65  -2.12
iter:  12 11:33:00  -117.356818c -3.18  -2.25
iter:  13 11:33:53  -117.230109c -3.28  -2.30
iter:  14 11:34:41  -117.201282c -3.09  -2.42
iter:  15 11:35:37  -117.194018c -3.42  -2.48
iter:  16 11:36:34  -117.125094c -3.93  -2.54
iter:  17 11:37:17  -117.106986c -3.98  -2.69
iter:  18 11:38:13  -117.095223c -4.00  -2.77
iter:  19 11:39:10  -117.092841c -4.16  -2.90
iter:  20 11:39:55  -117.091560c -4.72  -2.93
iter:  21 11:40:51  -117.091747c -4.58  -3.00
iter:  22 11:41:47  -117.108788c -4.91  -3.12
iter:  23 11:42:40  -117.092914c -4.58  -2.95
iter:  24 11:43:27  -117.090398c -5.47  -3.21
iter:  25 11:44:24  -117.088588c -4.93  -3.36
iter:  26 11:45:20  -117.088470c -5.96  -3.87
iter:  27 11:46:05  -117.088343c -5.62  -3.97
iter:  28 11:47:03  -117.088840c -6.22  -4.13c
iter:  29 11:48:00  -117.088438c -6.78  -3.99
iter:  30 11:48:44  -117.088483c -7.39  -4.17c
iter:  31 11:49:39  -117.088538c -6.87  -4.33c
iter:  32 11:50:37  -117.088553c -7.26  -4.46c
iter:  33 11:51:34  -117.088571c -7.42c -4.53c

Converged after 33 iterations.

Dipole moment: (-4.614773, 0.102975, 0.189451) |e|*Ang

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

Kinetic:       -184.441101
Potential:      +12.393663
External:        +0.000000
XC:             +59.168713
Entropy (-ST):   -2.248364
Local:           -3.085664
--------------------------
Free energy:   -118.212753
Extrapolated:  -117.088571

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27647    1.38263
  0   307     -0.25011    1.26488
  0   308     -0.22397    1.13973
  0   309     -0.19875    1.01454

  1   306     -0.23540    1.19524
  1   307     -0.20162    1.02887
  1   308     -0.18149    0.92834
  1   309     -0.16513    0.84763


Fermi level: -0.19584

No gap

Forces in eV/Ang:
  0 Pd    0.21079    0.07018    0.05534
  1 Pd   -0.11059    0.00701    0.09918
  2 Pd    0.23667    0.11255   -0.18233
  3 Pd   -0.24607    0.01719   -0.06804
  4 Pd    0.27073   -0.01091    0.00209
  5 Pd   -0.13587    0.03753    0.13245
  6 Pd    0.10269   -0.03989    0.16292
  7 Pd    0.00398    0.26939    0.17772
  8 Pd    0.09686    0.18739   -0.04904
  9 Pd    0.00031    0.03737    0.08556
 10 Pd    0.08539   -0.08085    0.19062
 11 Pd   -0.12495   -0.00070    0.12703
 12 Pd    0.26567   -0.09856    0.00300
 13 Pd   -0.23419   -0.02427   -0.10988
 14 Pd    0.16068    0.01861   -0.14781
 15 Pd   -0.12494   -0.02931   -0.13419
 16 Au    0.18244    0.03032   -0.09688
 17 Pd    0.00266   -0.27190    0.00209
 18 Pd    0.10622   -0.18242    0.26071
 19 Pd   -0.00034   -0.04869    0.32880
 20 Pd   -0.00060   -0.00796   -1.14079
 21 Pd   -0.18746    0.07036   -0.20186
 22 Pd    0.12049    0.13415   -0.07166
 23 Au   -0.34379    0.16852   -0.29814
 24 Au    0.33783    0.05580   -0.13571
 25 Pd   -0.25851   -0.01380    0.29035
 26 Au    0.16555    0.17241    0.36542
 27 Pd   -0.09889   -0.03621    0.21664
 28 Pd   -0.00176    0.28994    0.08858
 29 Pd   -0.09953    0.19127   -0.05685
 30 Pd    0.00349    0.03334   -0.20934
 31 Pd   -0.07261   -0.07144   -0.07268
 32 Au    0.16728   -0.17758   -0.65206
 33 Au   -0.38011   -0.16011    0.02946
 34 Pd    0.23091   -0.04550   -0.07757
 35 Pd   -0.16086    0.01699    0.13523
 36 Pd    0.13042   -0.13330    0.00797
 37 Au   -0.18268    0.02593   -0.05820
 38 Pd   -0.00306   -0.32379    0.16136
 39 Pd   -0.10469   -0.18727    0.25277
 40 Au    0.00146   -0.00192    0.62967

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.009289    0.007018   10.005534    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.982598    2.006149   10.009918    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.011876    2.016702   11.987215    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.969050    0.001719   11.998643    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.015283   -0.001091   14.011104    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980070    2.009201   14.024140    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998479    2.001459   16.032635    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994055    0.026939   16.034115    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.997896    0.018739   18.016887    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993688    2.009185   18.030346    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996749    4.002810   10.019062    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.981163    6.016273   10.012703    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.014777    6.006487   12.005748    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.970239    4.008469   11.994459    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004278    4.012756   13.996114    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981163    6.013412   13.997476    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.006453    6.019375   16.006655    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993923    3.983705   16.016552    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.998832    3.992653   18.047862    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993623    6.011474   18.054671    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993597    4.010099   19.913159    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.980359    0.007036    9.979814    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.994811    2.018863    9.992834    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.964725    2.022299   11.975634    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.016545    0.005580   11.991876    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.973254   -0.001380   14.039930    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.999317    2.022689   14.047438    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.989215    2.001827   16.038007    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982586    0.028994   16.025201    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.989151    0.019127   18.016105    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983110    2.008782   18.000857    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.991844    4.003751    9.992732    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.999490    5.998585    9.934794    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.961094    6.000332   12.008394    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.005852    4.006345   11.997690    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.983019    4.012594   14.024418    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995804    6.003013   14.011693    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.980837    6.018936   16.010523    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982456    3.978517   16.032479    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.988635    3.992169   18.047068    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982908    6.016151   18.084757    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 11:53:01  -126.171706  -1.37
iter:   2 11:53:58  -173.627931  -1.03  -1.76
iter:   3 11:54:47  -123.403666  -1.55  -1.35
iter:   4 11:55:50  -118.602966  -2.03  -1.89
iter:   5 11:56:51  -117.855657  -2.71  -2.23
iter:   6 11:57:51  -117.798368  -3.31  -2.37
iter:   7 11:58:40  -117.520847  -2.80  -2.38
iter:   8 11:59:40  -117.420324  -3.93  -2.59
iter:   9 12:00:41  -117.395153c -3.80  -2.73
iter:  10 12:01:41  -117.388793c -3.73  -2.83
iter:  11 12:02:38  -117.380566c -4.42  -2.98
iter:  12 12:03:33  -117.396130c -4.61  -3.08
iter:  13 12:04:39  -117.378803c -4.93  -2.91
iter:  14 12:05:40  -117.376097c -4.52  -3.14
iter:  15 12:06:40  -117.377486c -4.80  -3.38
iter:  16 12:07:46  -117.377182c -5.39  -3.40
iter:  17 12:08:37  -117.376287c -5.32  -3.55
iter:  18 12:09:38  -117.375507c -5.44  -3.70
iter:  19 12:10:37  -117.376487c -5.48  -3.76
iter:  20 12:11:48  -117.375238c -6.17  -3.68
iter:  21 12:12:50  -117.375141c -6.45  -4.09c
iter:  22 12:13:39  -117.375054c -6.46  -4.22c
iter:  23 12:14:42  -117.375089c -6.91  -4.33c
iter:  24 12:15:44  -117.375212c -7.06  -4.38c
iter:  25 12:16:46  -117.375115c -7.31  -4.53c
iter:  26 12:17:44  -117.375319c -7.21  -4.35c
iter:  27 12:18:55  -117.375210c -7.55c -4.52c

Converged after 27 iterations.

Dipole moment: (-5.126877, -5.058685, 0.185059) |e|*Ang

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

Kinetic:       -190.667832
Potential:      +17.624954
External:        +0.000000
XC:             +59.916879
Entropy (-ST):   -2.255849
Local:           -3.121286
--------------------------
Free energy:   -118.503135
Extrapolated:  -117.375210

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27458    1.34880
  0   307     -0.26064    1.28615
  0   308     -0.22974    1.13897
  0   309     -0.20887    1.03553

  1   306     -0.24089    1.19318
  1   307     -0.20614    1.02184
  1   308     -0.18354    0.90910
  1   309     -0.17597    0.87174


Fermi level: -0.20177

No gap

Forces in eV/Ang:
  0 Pd    0.10102    0.00698   -0.06145
  1 Pd   -0.09489    0.00325   -0.11960
  2 Pd    0.00536    0.00839    0.02664
  3 Pd    0.00230    0.04495    0.00615
  4 Pd    0.04258    0.04150    0.01289
  5 Pd   -0.01258    0.01379    0.00959
  6 Pd    0.08157    0.02295    0.08502
  7 Pd   -0.02404    0.05632    0.15879
  8 Pd    0.03525    0.04358    0.00172
  9 Pd   -0.00973   -0.11893    0.06279
 10 Pd    0.05280   -0.02779   -0.00922
 11 Pd   -0.07318   -0.00187   -0.03334
 12 Pd   -0.05747   -0.00117   -0.07246
 13 Pd   -0.04888   -0.04064   -0.02893
 14 Pd    0.05515   -0.00920    0.01595
 15 Pd   -0.03784   -0.01424    0.03051
 16 Au   -0.04400   -0.04576    0.17688
 17 Pd   -0.02667   -0.04842    0.08127
 18 Pd   -0.11595   -0.02603    0.01295
 19 Pd   -0.00739    0.11216    0.03427
 20 Pd   -0.00083   -0.02766   -0.50749
 21 Pd   -0.03232   -0.03559   -0.02527
 22 Pd    0.05343    0.06082   -0.03991
 23 Au    0.08823   -0.06556    0.09878
 24 Au   -0.10398   -0.02466   -0.02054
 25 Pd    0.00587    0.09269   -0.08729
 26 Au   -0.05003   -0.02982   -0.14149
 27 Pd   -0.06359    0.02601    0.06105
 28 Pd    0.02123   -0.10916    0.08611
 29 Pd   -0.03537    0.04387    0.00493
 30 Pd    0.01202    0.01998   -0.00987
 31 Pd   -0.02060    0.03172   -0.08823
 32 Au    0.01707   -0.03802   -0.23941
 33 Au    0.16153    0.06734   -0.08754
 34 Pd   -0.02352    0.01580   -0.02563
 35 Pd   -0.03324   -0.07076    0.00665
 36 Pd   -0.00418   -0.01108   -0.01149
 37 Au    0.04515   -0.05321    0.17877
 38 Pd    0.01899    0.12309    0.24214
 39 Pd    0.11929   -0.02694    0.01504
 40 Au    0.00801   -0.00700    0.18165

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.025334    0.009256    9.999501    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.969302    2.006670    9.998004    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.017306    2.019965   11.986614    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.964321    0.007303   11.997978    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.025740    0.003520   14.012648    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.975846    2.011570   14.027947    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.010064    2.003322   16.045844    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991337    0.038969   16.056216    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.003967    0.027620   18.016092    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992561    1.996094   18.039396    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.004632    3.997933   10.021860    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.970103    6.016041   10.011399    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.013480    6.004349   11.997370    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.959791    4.003243   11.988859    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.013963    4.012063   13.994969    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.974220    6.011158   13.998304    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.005034    6.014661   16.025286    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990871    3.972545   16.026058    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.987486    3.985917   18.054664    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992755    6.023548   18.065339    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993489    4.006717   19.830891    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.972788    0.004320    9.972772    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.003480    2.028670    9.986731    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.968019    2.018087   11.981083    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.011296    0.003841   11.986728    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.968687    0.009133   14.035661    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.996853    2.022717   14.038381    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.979801    2.004121   16.049517    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.985022    0.022169   16.037028    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.983011    0.028120   18.015525    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.984581    2.011786   17.995457    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987970    4.005994    9.980981    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.004874    5.990550    9.893671    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.972185    6.004923   11.998798    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.007802    4.007260   11.993130    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.975881    4.004699   14.027938    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997967    5.999016   14.010516    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.982385    6.013266   16.030160    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984605    3.986276   16.063954    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.000401    3.985229   18.053953    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983870    6.015296   18.118699    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:20:33  -124.188447  -1.90
iter:   2 12:22:00  -178.745194  -1.07  -1.80
iter:   3 12:22:47  -123.924872  -1.67  -1.34
iter:   4 12:23:47  -118.319302  -2.17  -1.94
iter:   5 12:24:49  -117.631238  -2.84  -2.38
iter:   6 12:25:49  -117.599664  -3.76  -2.63
iter:   7 12:26:49  -117.477216c -3.32  -2.67
iter:   8 12:27:36  -117.464528c -4.43  -2.89
iter:   9 12:28:37  -117.453731c -4.26  -2.97
iter:  10 12:29:39  -117.448661c -4.43  -3.12
iter:  11 12:30:41  -117.447369c -4.80  -3.27
iter:  12 12:31:38  -117.445519c -5.26  -3.37
iter:  13 12:32:28  -117.453963c -5.29  -3.51
iter:  14 12:33:29  -117.446045c -5.01  -3.25
iter:  15 12:34:31  -117.445454c -5.74  -3.50
iter:  16 12:35:33  -117.445196c -5.94  -3.66
iter:  17 12:36:30  -117.445031c -5.87  -3.87
iter:  18 12:37:21  -117.445264c -5.99  -3.96
iter:  19 12:38:25  -117.444797c -6.58  -4.04c
iter:  20 12:39:27  -117.445007c -6.85  -4.14c
iter:  21 12:40:30  -117.444782c -6.55  -4.20c
iter:  22 12:41:29  -117.444733c -6.82  -4.38c
iter:  23 12:42:19  -117.444804c -7.33  -4.46c
iter:  24 12:43:20  -117.444808c -7.41c -4.69c

Converged after 24 iterations.

Dipole moment: (-5.018673, -6.972555, 0.175190) |e|*Ang

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

Kinetic:       -193.574761
Potential:      +19.999507
External:        +0.000000
XC:             +60.354649
Entropy (-ST):   -2.251621
Local:           -3.098393
--------------------------
Free energy:   -118.570618
Extrapolated:  -117.444808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27695    1.33250
  0   307     -0.26753    1.28999
  0   308     -0.23526    1.13634
  0   309     -0.21374    1.02956

  1   306     -0.24597    1.18847
  1   307     -0.21014    1.01158
  1   308     -0.18904    0.90638
  1   309     -0.18138    0.86857


Fermi level: -0.20782

No gap

Forces in eV/Ang:
  0 Pd   -0.00176   -0.00645   -0.03897
  1 Pd    0.01103    0.00531   -0.07973
  2 Pd   -0.06559   -0.05151    0.03463
  3 Pd    0.04742   -0.00197    0.00833
  4 Pd   -0.04010   -0.00554    0.04605
  5 Pd    0.01391   -0.00792    0.00021
  6 Pd   -0.07332    0.02434   -0.03976
  7 Pd    0.01599   -0.07162   -0.00328
  8 Pd   -0.03468   -0.00022    0.07148
  9 Pd    0.00054   -0.13902    0.02904
 10 Pd    0.01006   -0.00175   -0.06721
 11 Pd   -0.01436   -0.00706   -0.02466
 12 Pd   -0.10292    0.04626   -0.04671
 13 Pd    0.10568    0.01116   -0.01394
 14 Pd   -0.05177   -0.00177    0.08000
 15 Pd    0.05625    0.01732    0.05715
 16 Au   -0.03032   -0.01083    0.07765
 17 Pd   -0.00429    0.05708    0.09394
 18 Pd   -0.15749    0.00446   -0.04512
 19 Pd   -0.00387    0.15719   -0.07406
 20 Pd    0.00093   -0.03261   -0.06453
 21 Pd   -0.01396   -0.00974   -0.01222
 22 Pd    0.01996    0.01590   -0.01012
 23 Au    0.01783    0.00509   -0.05160
 24 Au   -0.00008   -0.05406   -0.08999
 25 Pd   -0.00499   -0.03512    0.03258
 26 Au    0.02092    0.01475    0.06471
 27 Pd    0.05125    0.01128   -0.03286
 28 Pd    0.00293   -0.06369    0.00419
 29 Pd    0.03305    0.00446    0.05728
 30 Pd    0.00612   -0.04359    0.04254
 31 Pd   -0.02969    0.00113   -0.02036
 32 Au    0.02325    0.00521   -0.11265
 33 Au    0.06188   -0.00351   -0.04367
 34 Pd   -0.04628    0.04233   -0.03587
 35 Pd    0.00474    0.02582    0.01430
 36 Pd   -0.01114   -0.00293    0.04543
 37 Au    0.01311    0.00492    0.03118
 38 Pd    0.01226    0.04224    0.00962
 39 Pd    0.15759   -0.00055   -0.05030
 40 Au    0.00428    0.05605    0.13744

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.031327    0.009577    9.993232    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.965862    2.007514    9.985230    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.012431    2.015401   11.989562    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.967164    0.008900   11.998386    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.025705    0.004222   14.018708    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.975429    2.011566   14.029921    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.005394    2.006613   16.046085    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992448    0.035606   16.063719    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.002222    0.031437   18.024204    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992278    1.975429   18.046216    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008793    3.995737   10.015704    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.964206    6.015112   10.008746    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.002166    6.008708   11.989134    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.967968    4.002828   11.984798    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.011643    4.011742   14.003433    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978140    6.012383   14.004698    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.001980    6.012061   16.039909    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989419    3.974406   16.040385    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.965529    3.983309   18.052828    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992016    6.046027   18.061599    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993565    4.001677   19.790918    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.967663    0.002704    9.967940    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.009285    2.034417    9.983195    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.969215    2.018365   11.974818    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.011604   -0.002914   11.973463    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.965172    0.008077   14.039949    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.999572    2.025505   14.045498    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.982499    2.005990   16.050373    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.986125    0.014020   16.041724    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.984523    0.032560   18.021942    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.985799    2.007642   17.997713    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.982755    4.006416    9.974446    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.010326    5.987657    9.863498    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.980922    6.005002   11.990703    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.004145    4.012400   11.986927    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.973306    4.005464   14.031543    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.998045    5.996649   14.015689    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.983397    6.012247   16.039701    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.986739    3.991928   16.075838    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.022511    3.981923   18.051471    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.984695    6.021796   18.149508    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 12:44:44  -120.154688  -2.26
iter:   2 12:45:45  -149.143305  -1.46  -2.00
iter:   3 12:46:47  -120.706283  -2.06  -1.50
iter:   4 12:47:47  -117.718423  -2.51  -2.09
iter:   5 12:48:46  -117.517058  -3.28  -2.58
iter:   6 12:49:44  -117.556506c -3.99  -2.88
iter:   7 12:50:49  -117.487188c -4.25  -2.75
iter:   8 12:51:45  -117.481326c -4.46  -3.11
iter:   9 12:52:45  -117.480317c -4.78  -3.22
iter:  10 12:53:44  -117.476886c -4.98  -3.30
iter:  11 12:54:35  -117.476844c -5.45  -3.51
iter:  12 12:55:32  -117.475742c -5.35  -3.58
iter:  13 12:56:28  -117.475772c -5.70  -3.77
iter:  14 12:57:14  -117.475393c -6.12  -3.88
iter:  15 12:58:12  -117.475382c -6.20  -3.86
iter:  16 12:59:11  -117.475437c -6.35  -4.15c
iter:  17 13:00:10  -117.475296c -6.87  -4.37c
iter:  18 13:00:57  -117.475545c -6.84  -4.21c
iter:  19 13:01:58  -117.475547c -7.35  -4.55c
iter:  20 13:02:58  -117.475595c -7.36  -4.61c
iter:  21 13:03:54  -117.475526c -7.63c -4.65c

Converged after 21 iterations.

Dipole moment: (-4.637549, -6.510174, 0.166601) |e|*Ang

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

Kinetic:       -196.356875
Potential:      +22.261886
External:        +0.000000
XC:             +60.841433
Entropy (-ST):   -2.245691
Local:           -3.099125
--------------------------
Free energy:   -118.598372
Extrapolated:  -117.475526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28289    1.32546
  0   307     -0.27456    1.28772
  0   308     -0.24282    1.13652
  0   309     -0.22005    1.02350

  1   306     -0.25498    1.19559
  1   307     -0.21728    1.00969
  1   308     -0.19913    0.91907
  1   309     -0.18751    0.86171


Fermi level: -0.21535

No gap

Forces in eV/Ang:
  0 Pd   -0.01535    0.00489   -0.03541
  1 Pd    0.01858   -0.00065   -0.02609
  2 Pd   -0.02603   -0.00453    0.01821
  3 Pd    0.02483   -0.02460    0.00910
  4 Pd   -0.04739   -0.04271    0.01752
  5 Pd    0.01662    0.00754    0.00616
  6 Pd   -0.02198   -0.02088   -0.01185
  7 Pd   -0.00503   -0.02837   -0.06185
  8 Pd   -0.05667    0.00085    0.06256
  9 Pd   -0.00234   -0.05659   -0.03017
 10 Pd    0.00464   -0.00284   -0.03028
 11 Pd    0.01052   -0.00150   -0.00496
 12 Pd   -0.01287   -0.00709    0.01629
 13 Pd    0.01160    0.02830    0.02574
 14 Pd   -0.00845    0.03953    0.00747
 15 Pd    0.00441   -0.00451    0.00343
 16 Au   -0.02727    0.02251    0.01126
 17 Pd    0.00743    0.02872    0.08635
 18 Pd   -0.05875    0.00301   -0.00927
 19 Pd    0.00471    0.05685   -0.02675
 20 Pd    0.00202    0.00012    0.04239
 21 Pd   -0.00107   -0.00636   -0.01546
 22 Pd    0.00093   -0.00279   -0.00583
 23 Au    0.03967   -0.01356   -0.01771
 24 Au   -0.02246    0.00041   -0.02221
 25 Pd    0.04512   -0.02793   -0.00280
 26 Au   -0.03421   -0.01970   -0.00792
 27 Pd    0.03079   -0.01124   -0.02940
 28 Pd   -0.00934   -0.03492    0.00273
 29 Pd    0.06272   -0.00586    0.05376
 30 Pd    0.00021   -0.07174    0.04677
 31 Pd   -0.00813    0.00536   -0.02568
 32 Au    0.00099    0.00479   -0.05976
 33 Au    0.01205    0.00323   -0.01340
 34 Pd   -0.01508    0.01368   -0.01378
 35 Pd    0.01995    0.02789    0.00367
 36 Pd   -0.01364    0.01647    0.02562
 37 Au    0.04331    0.00995    0.01631
 38 Pd   -0.01969    0.03260   -0.06290
 39 Pd    0.06255    0.00917   -0.02894
 40 Au   -0.01022    0.07259    0.08045

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.032807    0.010698    9.986038    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.965957    2.007713    9.977067    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.008443    2.014091   11.992554    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.970513    0.006496   11.999596    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.020584   -0.001111   14.022932    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976991    2.012938   14.031918    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.002496    2.004685   16.046167    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991744    0.032453   16.059668    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.994608    0.033806   18.034963    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991753    1.960689   18.044879    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.011524    3.994109   10.010426    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.962745    6.014631   10.007402    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.997649    6.008474   11.988356    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.970251    4.006091   11.986574    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.011143    4.017164   14.006355    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978844    6.011780   14.006743    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.997467    6.014075   16.047208    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989755    3.977305   16.057315    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.950438    3.982039   18.052179    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992389    6.061153   18.058517    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993856    3.999991   19.775715    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.965063    0.001197    9.963428    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.012063    2.036803    9.980677    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.974942    2.016328   11.970827    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.008468   -0.004733   11.966097    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.969703    0.004998   14.040655    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.995459    2.023731   14.045818    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.986360    2.005096   16.048046    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.985363    0.006671   16.044761    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.992915    0.034170   18.031031    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.986313    1.996850   18.003973    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.979714    4.007417    9.967735    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.012734    5.986429    9.841726    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.985539    6.005735   11.985697    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.001628    4.015702   11.982750    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.974414    4.008751   14.033591    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996581    5.997707   14.020530    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.989641    6.012801   16.046544    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984761    3.998346   16.073784    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.038223    3.981306   18.047885    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983582    6.033607   18.173539    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 13:05:25  -118.308373  -2.61
iter:   2 13:06:26  -129.775679  -1.99  -2.25
iter:   3 13:07:11  -118.203859  -2.48  -1.72
iter:   4 13:08:08  -117.510553  -3.06  -2.37
iter:   5 13:09:07  -117.498977  -3.94  -3.04
iter:   6 13:10:06  -117.492282c -4.45  -3.17
iter:   7 13:10:53  -117.495288c -4.90  -3.32
iter:   8 13:11:52  -117.489785c -5.01  -3.28
iter:   9 13:12:51  -117.489587c -5.41  -3.58
iter:  10 13:13:51  -117.489132c -5.70  -3.68
iter:  11 13:14:35  -117.489399c -5.81  -3.70
iter:  12 13:15:32  -117.489004c -5.97  -3.87
iter:  13 13:16:31  -117.489010c -6.39  -3.99
iter:  14 13:17:30  -117.488780c -6.57  -4.18c
iter:  15 13:18:17  -117.489047c -6.46  -4.10c
iter:  16 13:19:16  -117.488898c -6.93  -4.40c
iter:  17 13:20:16  -117.488978c -7.26  -4.60c
iter:  18 13:21:16  -117.488894c -7.66c -4.63c

Converged after 18 iterations.

Dipole moment: (-4.316091, -5.605196, 0.161807) |e|*Ang

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

Kinetic:       -199.129195
Potential:      +24.578760
External:        +0.000000
XC:             +61.282736
Entropy (-ST):   -2.241850
Local:           -3.100270
--------------------------
Free energy:   -118.609819
Extrapolated:  -117.488894

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28719    1.32164
  0   307     -0.27887    1.28386
  0   308     -0.24854    1.13931
  0   309     -0.22476    1.02137

  1   306     -0.26229    1.20601
  1   307     -0.22235    1.00927
  1   308     -0.20485    0.92195
  1   309     -0.19113    0.85423


Fermi level: -0.22049

No gap

Forces in eV/Ang:
  0 Pd   -0.01548    0.00226   -0.00601
  1 Pd    0.01872    0.00076    0.02228
  2 Pd    0.01147    0.00155    0.00690
  3 Pd   -0.00774    0.00110    0.00357
  4 Pd   -0.03066   -0.01099   -0.02286
  5 Pd    0.00909    0.01162    0.00020
  6 Pd   -0.02005   -0.01343   -0.01351
  7 Pd    0.00799   -0.00866   -0.03381
  8 Pd   -0.02512   -0.00191    0.03707
  9 Pd    0.00596    0.00424   -0.02716
 10 Pd    0.00368    0.00119   -0.00585
 11 Pd    0.00822   -0.00010   -0.00143
 12 Pd   -0.00417    0.00164   -0.00409
 13 Pd    0.00243   -0.01063    0.01015
 14 Pd   -0.00734    0.00124    0.00723
 15 Pd    0.01135   -0.00745    0.01119
 16 Au   -0.00915    0.00934    0.01385
 17 Pd    0.00413    0.01108    0.03520
 18 Pd   -0.01199    0.00352    0.01001
 19 Pd    0.00524    0.00107    0.00962
 20 Pd    0.00692    0.00572    0.01523
 21 Pd    0.00255   -0.00353   -0.02410
 22 Pd   -0.00224   -0.00600   -0.01355
 23 Au   -0.01880    0.01420   -0.01198
 24 Au    0.01469   -0.01094   -0.01598
 25 Pd    0.02123   -0.02356   -0.01296
 26 Au    0.00393   -0.00569   -0.01274
 27 Pd    0.00798   -0.02106   -0.00069
 28 Pd   -0.00415    0.01443   -0.00030
 29 Pd    0.02380    0.00190    0.02994
 30 Pd   -0.00397   -0.02893    0.01318
 31 Pd   -0.00316    0.00058   -0.01308
 32 Au    0.00083    0.00552   -0.01066
 33 Au   -0.00221   -0.00808   -0.00637
 34 Pd    0.00389    0.00833   -0.01161
 35 Pd   -0.00183    0.01535   -0.00617
 36 Pd   -0.00914    0.01561   -0.02049
 37 Au    0.00244    0.02013    0.00731
 38 Pd    0.00531   -0.02021   -0.03228
 39 Pd    0.00167   -0.00148    0.01183
 40 Au   -0.00051    0.03154    0.04108

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.031853    0.011279    9.983133    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.967833    2.007915    9.977090    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.008900    2.013817   11.994367    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.970341    0.006439   12.000368    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.015660   -0.003439   14.021163    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.978436    2.014825   14.032510    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999360    2.002793   16.044798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992608    0.030731   16.055492    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989774    0.034452   18.042547    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992375    1.956535   18.041664    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.013045    3.993682   10.008184    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.962873    6.014459   10.006639    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.995284    6.008875   11.986869    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.971266    4.005145   11.987930    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.010193    4.018387   14.008451    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980535    6.010670   14.009138    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.994957    6.015376   16.052160    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990169    3.979250   16.066629    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.944004    3.981980   18.053333    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993086    6.066160   18.059112    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994834    3.999999   19.770073    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.964434    0.000167    9.958921    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.012903    2.037094    9.977983    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.974097    2.017506   11.968523    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.009312   -0.007042   11.961638    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.973284    0.001607   14.038919    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.995053    2.022627   14.043940    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.988069    2.002342   16.047803    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.984813    0.006125   16.046000    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997721    0.035199   18.037248    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.986014    1.990655   18.007088    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.978286    4.007868    9.963854    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.013720    5.986574    9.833067    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.987414    6.005127   11.982975    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.001319    4.017841   11.979893    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.974104    4.011181   14.033425    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995054    5.999813   14.019042    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.991512    6.015284   16.050266    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.985261    3.997862   16.070843    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.043441    3.980676   18.048648    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983367    6.040547   18.186467    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 13:22:40  -117.555599  -3.26
iter:   2 13:23:24  -117.789785  -3.41  -2.82
iter:   3 13:24:23  -117.643881c -3.61  -2.46
iter:   4 13:25:22  -117.494751c -4.30  -2.63
iter:   5 13:26:21  -117.493793c -5.25  -3.43
iter:   6 13:27:17  -117.492766c -5.20  -3.58
iter:   7 13:28:06  -117.492542c -5.64  -3.75
iter:   8 13:29:05  -117.492468c -6.10  -3.87
iter:   9 13:30:02  -117.492170c -6.19  -3.95
iter:  10 13:30:46  -117.493018c -6.40  -3.97
iter:  11 13:31:45  -117.492376c -6.42  -3.95
iter:  12 13:32:46  -117.492397c -6.87  -4.33c
iter:  13 13:33:46  -117.492382c -7.01  -4.41c
iter:  14 13:34:32  -117.492352c -7.22  -4.50c
iter:  15 13:35:30  -117.492372c -7.28  -4.63c
iter:  16 13:36:30  -117.492221c -7.73c -4.68c

Converged after 16 iterations.

Dipole moment: (-4.166880, -5.184357, 0.160277) |e|*Ang

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

Kinetic:       -200.462991
Potential:      +25.686190
External:        +0.000000
XC:             +61.511754
Entropy (-ST):   -2.240225
Local:           -3.107061
--------------------------
Free energy:   -118.612333
Extrapolated:  -117.492221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28881    1.31837
  0   307     -0.28075    1.28170
  0   308     -0.25119    1.14082
  0   309     -0.22717    1.02164

  1   306     -0.26568    1.21097
  1   307     -0.22459    1.00876
  1   308     -0.20632    0.91758
  1   309     -0.19252    0.84956


Fermi level: -0.22284

No gap

Forces in eV/Ang:
  0 Pd   -0.00162    0.00414    0.00151
  1 Pd    0.00295   -0.00339    0.02157
  2 Pd    0.00925    0.00816   -0.01047
  3 Pd   -0.00846   -0.00537   -0.00145
  4 Pd    0.00584   -0.00590   -0.01265
  5 Pd   -0.00170   -0.00099    0.01078
  6 Pd    0.00629   -0.01039   -0.00262
  7 Pd   -0.00686    0.00261   -0.00777
  8 Pd    0.00467   -0.00105    0.00737
  9 Pd   -0.00203    0.01494   -0.01944
 10 Pd    0.00208    0.00082    0.00595
 11 Pd    0.00288    0.00115    0.00405
 12 Pd    0.02238   -0.01192   -0.00432
 13 Pd   -0.01427    0.00795    0.00143
 14 Pd    0.00257    0.00494    0.00081
 15 Pd   -0.00959   -0.00378    0.00132
 16 Au   -0.00572    0.00733   -0.00131
 17 Pd    0.00099    0.00056   -0.00789
 18 Pd   -0.00073    0.00044    0.01012
 19 Pd    0.00172   -0.00490    0.01299
 20 Pd    0.00171    0.00143    0.00799
 21 Pd    0.00377   -0.00011   -0.01105
 22 Pd   -0.00361   -0.00413   -0.00435
 23 Au    0.00164    0.00029   -0.00434
 24 Au   -0.00069    0.01222   -0.02004
 25 Pd    0.00304   -0.00154   -0.01666
 26 Au   -0.00569    0.00176   -0.02286
 27 Pd   -0.00037   -0.00519   -0.00426
 28 Pd    0.00067    0.00947   -0.00529
 29 Pd   -0.00276   -0.00183    0.01172
 30 Pd   -0.00266    0.00511    0.00232
 31 Pd    0.00279    0.00251   -0.00687
 32 Au   -0.00026   -0.00087    0.00182
 33 Au   -0.01932   -0.00597   -0.01215
 34 Pd    0.00904   -0.00786   -0.00967
 35 Pd    0.00255    0.00369    0.00777
 36 Pd    0.00218   -0.00312   -0.00743
 37 Au    0.00911    0.00066    0.00828
 38 Pd   -0.00588   -0.00889   -0.00296
 39 Pd    0.00463    0.00220    0.00577
 40 Au   -0.00327    0.00043    0.01451

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.168    32.168   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    104.380   104.380   1.2% |
Hamiltonian:                                26.053     0.105   0.0% |
 Atomic:                                     7.565     6.741   0.1% |
  XC Correction:                             0.825     0.825   0.0% |
 Calculate atomic Hamiltonians:             11.032    11.032   0.1% |
 Communicate:                                0.015     0.015   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.092     0.092   0.0% |
 XC 3D grid:                                 7.243     7.243   0.1% |
LCAO initialization:                       188.808     0.337   0.0% |
 LCAO eigensolver:                          20.583     0.001   0.0% |
  Calculate projections:                     0.026     0.026   0.0% |
  DenseAtomicCorrection:                     0.029     0.029   0.0% |
  Distribute overlap matrix:                14.315    14.315   0.2% |
  Orbital Layouts:                           0.292     0.292   0.0% |
  Potential matrix:                          5.897     5.897   0.1% |
  Sum over cells:                            0.023     0.023   0.0% |
 LCAO to grid:                             159.955   159.955   1.9% ||
 Set positions (LCAO WFS):                   7.933     6.964   0.1% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.671     0.671   0.0% |
  ST tci:                                    0.229     0.229   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.739     0.739   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                8015.905   245.433   2.9% ||
 Davidson:                                6793.763  1296.674  15.3% |-----|
  Apply H:                                 649.648   635.840   7.5% |--|
   HMM T:                                   13.808    13.808   0.2% |
  Subspace diag:                          1157.337     0.043   0.0% |
   calc_h_matrix:                          841.251   193.418   2.3% ||
    Apply H:                               647.833   632.373   7.5% |--|
     HMM T:                                 15.460    15.460   0.2% |
   diagonalize:                             61.546    61.546   0.7% |
   rotate_psi:                             254.497   254.497   3.0% ||
  calc. matrices:                         2584.471  1199.405  14.1% |-----|
   Apply H:                               1385.066  1357.079  16.0% |-----|
    HMM T:                                  27.988    27.988   0.3% |
  diagonalize:                             630.283   630.283   7.4% |--|
  rotate_psi:                              475.348   475.348   5.6% |-|
 Density:                                  609.242     0.009   0.0% |
  Atomic density matrices:                   3.308     3.308   0.0% |
  Mix:                                     230.558   230.558   2.7% ||
  Multipole moments:                         0.160     0.160   0.0% |
  Pseudo density:                          375.207   375.200   4.4% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              344.155     2.085   0.0% |
  Atomic:                                   56.729    35.903   0.4% |
   XC Correction:                           20.825    20.825   0.2% |
  Calculate atomic Hamiltonians:           181.672   181.672   2.1% ||
  Communicate:                               0.153     0.153   0.0% |
  Poisson:                                   1.395     1.395   0.0% |
  XC 3D grid:                              102.122   102.122   1.2% |
 Orthonormalize:                            23.311     0.003   0.0% |
  calc_s_matrix:                             3.392     3.392   0.0% |
  inverse-cholesky:                          1.256     1.256   0.0% |
  projections:                              13.691    13.691   0.2% |
  rotate_psi_s:                              4.969     4.969   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     113.839   113.839   1.3% ||
-------------------------------------------------------------------
Total:                                              8481.930 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:36:45 2023
