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

User:   lacmarco@node506.cluster
Date:   Mon Mar 27 11:14:49 2023
Arch:   x86_64
Pid:    40584
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: 186.57 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 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 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     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 Au     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Au     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:33  -151.937148
iter:   2 11:18:33  -145.536196  -1.28  -1.21
iter:   3 11:19:32  -153.525319  -1.55  -1.25
iter:   4 11:20:31  -140.931480  -1.44  -1.22
iter:   5 11:21:31  -132.519866  -0.65  -1.29
iter:   6 11:22:30  -126.054244  -1.27  -1.59
iter:   7 11:23:29  -120.426057  -1.89  -1.80
iter:   8 11:24:28  -119.130502  -2.34  -1.85
iter:   9 11:25:26  -119.888789  -1.89  -1.91
iter:  10 11:26:24  -117.976996  -2.68  -1.96
iter:  11 11:27:23  -117.732088  -2.83  -2.12
iter:  12 11:28:22  -117.876550c -3.08  -2.23
iter:  13 11:29:21  -117.691928c -3.00  -2.26
iter:  14 11:30:20  -117.463148  -3.29  -2.29
iter:  15 11:31:18  -117.378749  -3.25  -2.46
iter:  16 11:32:16  -117.372060c -3.98  -2.70
iter:  17 11:33:13  -117.382483c -3.86  -2.77
iter:  18 11:34:11  -117.396710c -4.26  -2.77
iter:  19 11:35:09  -117.358110c -4.23  -2.75
iter:  20 11:36:07  -117.356806c -4.65  -3.00
iter:  21 11:37:06  -117.355501c -4.75  -3.08
iter:  22 11:38:05  -117.354823c -4.88  -3.17
iter:  23 11:39:03  -117.354658c -5.02  -3.29
iter:  24 11:40:00  -117.361705c -5.13  -3.53
iter:  25 11:40:58  -117.353991c -5.16  -3.14
iter:  26 11:41:55  -117.353635c -6.27  -3.91
iter:  27 11:42:53  -117.353296c -6.06  -4.01c
iter:  28 11:43:51  -117.353156c -6.26  -4.09c
iter:  29 11:44:49  -117.353187c -6.89  -4.18c
iter:  30 11:45:47  -117.353357c -6.87  -4.25c
iter:  31 11:46:44  -117.353397c -7.13  -4.47c
iter:  32 11:47:41  -117.353506c -7.51c -4.60c

Converged after 32 iterations.

Dipole moment: (-5.320184, 0.176447, 0.232690) |e|*Ang

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

Kinetic:       -187.107207
Potential:      +14.728208
External:        +0.000000
XC:             +59.248162
Entropy (-ST):   -2.282308
Local:           -3.081514
--------------------------
Free energy:   -118.494660
Extrapolated:  -117.353506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25053    1.38141
  0   307     -0.21423    1.21675
  0   308     -0.20544    1.17449
  0   309     -0.17837    1.04089

  1   306     -0.19513    1.12409
  1   307     -0.17803    1.03921
  1   308     -0.16637    0.98095
  1   309     -0.14989    0.89886


Fermi level: -0.17018

No gap

Forces in eV/Ang:
  0 Pd    0.01166    0.13811    0.11870
  1 Pd    0.08017   -0.08626    0.18525
  2 Pd   -0.01157   -0.16957    0.05778
  3 Pd    0.13104    0.23316   -0.19970
  4 Pd    0.14329    0.41697    0.00826
  5 Pd   -0.00194    0.03794   -0.03974
  6 Pd    0.05782   -0.03496   -0.05862
  7 Pd    0.00722   -0.01291    0.15631
  8 Pd    0.03294   -0.09550   -0.07277
  9 Au   -0.16930   -0.26259    0.56988
 10 Au    0.00350   -0.17723   -0.47907
 11 Pd    0.20386    0.06742    0.01783
 12 Au   -0.00529    0.23177   -0.28907
 13 Pd    0.28957   -0.22913   -0.11003
 14 Pd    0.11972   -0.41071    0.00298
 15 Au    0.17005   -0.01054    0.17846
 16 Pd    0.22564    0.03883    0.33091
 17 Pd   -0.14061    0.04202   -0.16905
 18 Pd    0.03532    0.12131    0.21567
 19 Pd   -0.13540    0.06670    0.11983
 20 Pd   -0.04471    0.05200   -0.96282
 21 Pd   -0.00888    0.00288    0.24502
 22 Pd   -0.07729   -0.07664    0.18824
 23 Pd    0.00901   -0.01784   -0.05949
 24 Pd   -0.12694    0.22305   -0.25092
 25 Pd   -0.14240    0.27857   -0.20111
 26 Pd    0.00983    0.01181   -0.29827
 27 Pd   -0.06380   -0.18975   -0.21254
 28 Au   -0.00054    0.14800    0.29532
 29 Pd   -0.02588   -0.11367   -0.06931
 30 Pd    0.11259   -0.09158    0.03617
 31 Pd   -0.00529    0.00448    0.25826
 32 Pd   -0.20755    0.07032    0.02611
 33 Pd    0.01127    0.00889   -0.33997
 34 Pd   -0.28835   -0.22592   -0.11372
 35 Pd   -0.14858   -0.27591   -0.16271
 36 Au   -0.16983   -0.00546   -0.16785
 37 Pd   -0.22012    0.20176    0.17547
 38 Au    0.16937   -0.16294    0.18759
 39 Au    0.08651    0.17291    0.77040
 40 Pd    0.09759    0.07765    0.07675

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989375    0.013811   10.011870    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001674    1.996822   10.018525    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987052    1.988491   12.011225    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006760    0.023316   11.985478    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002538    0.041697   14.011721    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993463    2.009241   14.006921    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.993991    2.001952   16.010480    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994378   -0.001291   16.031973    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991503   -0.009550   18.014512    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.976727    1.979188   18.078777    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988560    3.993172    9.952093    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014042    6.023084   10.001783    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.987680    6.039519   11.976540    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.022613    3.987982   11.994445    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.000181    3.969824   14.011193    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.010661    6.015288   14.028741    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.010774    6.020225   16.049433    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979596    4.015096   15.999438    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.991741    4.023026   18.043356    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980117    6.023012   18.033772    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.989186    4.016095   19.930955    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998216    0.000288   10.024502    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.975033    1.997784   10.018824    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000005    2.003664   11.999499    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.970067    0.022305   11.980355    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984864    0.027857   13.990784    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983745    2.006629   13.981068    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.992724    1.986473   15.995088    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982708    0.014800   16.045875    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996516   -0.011367   18.014858    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.994021    1.996289   18.025406    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998575    4.011343   10.025826    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.962007    6.023374   10.002611    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000231    6.017232   11.971451    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.953927    3.988303   11.994076    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.984245    3.983304   13.994624    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.965779    6.015796   13.994110    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.977092    6.036518   16.033889    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.999699    3.994601   16.035101    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.007755    4.028185   18.098830    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.992521    6.024108   18.029464    ( 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 11:49:10  -124.482656  -1.39
iter:   2 11:50:10  -153.363513  -1.28  -1.83
iter:   3 11:51:12  -121.051860  -1.77  -1.47
iter:   4 11:52:13  -118.108135  -2.24  -1.99
iter:   5 11:53:14  -117.810360  -3.02  -2.35
iter:   6 11:54:14  -117.699045  -2.85  -2.52
iter:   7 11:55:14  -117.758003c -3.67  -2.69
iter:   8 11:56:14  -117.645220c -3.82  -2.55
iter:   9 11:57:14  -117.640289c -3.94  -2.89
iter:  10 11:58:15  -117.644326c -4.51  -3.00
iter:  11 11:59:17  -117.636382c -4.80  -3.02
iter:  12 12:00:19  -117.632810c -4.35  -3.13
iter:  13 12:01:20  -117.633626c -4.77  -3.33
iter:  14 12:02:21  -117.638300c -5.13  -3.32
iter:  15 12:03:22  -117.631783c -5.06  -3.30
iter:  16 12:04:22  -117.631848c -5.32  -3.70
iter:  17 12:05:23  -117.632602c -5.74  -3.86
iter:  18 12:06:25  -117.631806c -6.26  -3.84
iter:  19 12:07:27  -117.631775c -6.39  -4.04c
iter:  20 12:08:28  -117.631568c -6.36  -4.18c
iter:  21 12:09:28  -117.631771c -6.88  -4.30c
iter:  22 12:10:28  -117.631549c -7.02  -4.31c
iter:  23 12:11:28  -117.631730c -6.96  -4.32c
iter:  24 12:12:28  -117.631862c -7.34  -4.53c
iter:  25 12:13:29  -117.631743c -7.65c -4.45c

Converged after 25 iterations.

Dipole moment: (-6.217992, -5.443165, 0.218798) |e|*Ang

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

Kinetic:       -192.063557
Potential:      +18.842120
External:        +0.000000
XC:             +59.801067
Entropy (-ST):   -2.292227
Local:           -3.065261
--------------------------
Free energy:   -118.777857
Extrapolated:  -117.631743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25259    1.35690
  0   307     -0.22575    1.23468
  0   308     -0.20688    1.14382
  0   309     -0.18621    1.04142

  1   306     -0.20149    1.11731
  1   307     -0.17837    1.00222
  1   308     -0.16880    0.95444
  1   309     -0.15467    0.88428


Fermi level: -0.17792

No gap

Forces in eV/Ang:
  0 Pd    0.01729    0.12549   -0.02406
  1 Pd    0.03891   -0.03029    0.02090
  2 Pd    0.01586    0.04838   -0.08250
  3 Pd    0.03243    0.00665    0.00014
  4 Pd    0.02595    0.00161    0.01742
  5 Pd    0.01608   -0.01779   -0.01579
  6 Pd    0.10739   -0.01826    0.09030
  7 Pd   -0.01136    0.07850    0.09662
  8 Pd    0.02164   -0.04315    0.05977
  9 Au   -0.02168   -0.20456    0.15725
 10 Au    0.00597   -0.06982   -0.16956
 11 Pd    0.07509    0.00405   -0.02285
 12 Au    0.04845   -0.08781    0.00071
 13 Pd   -0.07188    0.01302   -0.07826
 14 Pd   -0.00601    0.01741   -0.16285
 15 Au   -0.05386    0.04798   -0.16827
 16 Pd   -0.03094    0.02744   -0.02691
 17 Pd    0.08028   -0.12457    0.18161
 18 Pd   -0.06362    0.02248    0.06324
 19 Pd   -0.04858    0.12337    0.05869
 20 Pd   -0.13058    0.09502   -0.32435
 21 Pd   -0.01497    0.04042    0.02162
 22 Pd   -0.03675   -0.02027    0.01680
 23 Pd   -0.01449   -0.03963   -0.03528
 24 Pd   -0.03724    0.01595   -0.02808
 25 Pd   -0.00508    0.05817   -0.10281
 26 Pd   -0.02457   -0.02165   -0.05945
 27 Pd   -0.10499    0.08673    0.09388
 28 Au    0.01804   -0.05279   -0.11441
 29 Pd   -0.04458   -0.03500    0.05871
 30 Pd    0.03999   -0.00873    0.09497
 31 Pd   -0.00754   -0.04097    0.03469
 32 Pd   -0.07714    0.00163   -0.02886
 33 Pd   -0.04190    0.03339   -0.01618
 34 Pd    0.06584   -0.00177   -0.07803
 35 Pd    0.01568   -0.06005    0.03972
 36 Au    0.01664    0.01589    0.03232
 37 Pd    0.04385   -0.05648    0.10097
 38 Au   -0.10588    0.03656    0.07294
 39 Au    0.22728    0.01582    0.14820
 40 Pd    0.04775    0.01949    0.06044

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.991562    0.030548   10.011022    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.007470    1.991921   10.023950    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988696    1.991320   12.002637    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.012635    0.027875   11.982247    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.007864    0.048663   14.013867    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995288    2.007804   14.004452    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.007333    1.999275   16.019955    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993184    0.007564   16.045673    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.994538   -0.016085   18.020231    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.971471    1.951295   18.106202    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.989306    3.982227    9.924723    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.026029    6.024648    9.999434    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.993189    6.033147   11.971922    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.019020    3.985760   11.983618    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001433    3.965157   13.992435    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.007206    6.020658   14.012211    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.010869    6.024026   16.051706    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.986581    4.001393   16.017661    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.984969    4.027594   18.054166    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.972306    6.038344   18.042498    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.973379    4.027914   19.877843    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.996343    0.005003   10.030983    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.969533    1.994197   10.023825    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998478    1.998797   11.994456    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.963702    0.027774   11.973033    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981962    0.039105   13.975641    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981068    2.004321   13.969353    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.979563    1.993403   16.002475    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.984782    0.011110   16.037464    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.990947   -0.017257   18.020511    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.000470    1.993792   18.036962    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997618    4.006684   10.034031    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.949724    6.024706    9.999703    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.995575    6.021232   11.964054    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.956843    3.984425   11.983216    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.983640    3.971883   13.996565    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.964939    6.017542   13.995114    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.978577    6.033276   16.048402    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.990226    3.996173   16.046574    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.035409    4.032823   18.128471    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.999622    6.027621   18.037692    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:15:00  -119.398154  -2.06
iter:   2 12:16:01  -125.667457  -1.94  -2.10
iter:   3 12:17:02  -119.286033  -2.26  -1.84
iter:   4 12:18:03  -117.767520  -3.00  -2.18
iter:   5 12:19:05  -117.755725  -3.42  -2.75
iter:   6 12:20:06  -117.697402c -4.11  -2.69
iter:   7 12:21:08  -117.692017c -4.34  -3.05
iter:   8 12:22:10  -117.687160c -4.34  -3.15
iter:   9 12:23:12  -117.688402c -4.99  -3.34
iter:  10 12:24:14  -117.686074c -5.33  -3.36
iter:  11 12:25:16  -117.688002c -5.37  -3.51
iter:  12 12:26:19  -117.686226c -5.28  -3.54
iter:  13 12:27:21  -117.686224c -5.98  -3.67
iter:  14 12:28:24  -117.686140c -6.12  -3.83
iter:  15 12:29:28  -117.685979c -5.83  -3.94
iter:  16 12:30:30  -117.686300c -6.22  -4.02c
iter:  17 12:31:33  -117.685961c -6.84  -4.00c
iter:  18 12:32:36  -117.686055c -6.83  -4.16c
iter:  19 12:33:39  -117.685790c -6.42  -4.18c
iter:  20 12:34:43  -117.685794c -7.24  -4.40c
iter:  21 12:35:47  -117.685804c -7.58c -4.51c

Converged after 21 iterations.

Dipole moment: (-6.367372, -7.389584, 0.205750) |e|*Ang

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

Kinetic:       -193.252269
Potential:      +19.665543
External:        +0.000000
XC:             +60.145702
Entropy (-ST):   -2.291208
Local:           -3.099177
--------------------------
Free energy:   -118.831408
Extrapolated:  -117.685804

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25826    1.35522
  0   307     -0.23140    1.23277
  0   308     -0.20820    1.12051
  0   309     -0.19147    1.03744

  1   306     -0.20631    1.11117
  1   307     -0.18183    0.98925
  1   308     -0.17174    0.93888
  1   309     -0.15519    0.85705


Fermi level: -0.18398

No gap

Forces in eV/Ang:
  0 Pd    0.00968    0.02343    0.00077
  1 Pd    0.01992   -0.00078   -0.04648
  2 Pd    0.01256    0.03158   -0.04938
  3 Pd   -0.07153   -0.03783    0.01214
  4 Pd   -0.00614   -0.03707   -0.03124
  5 Pd   -0.01646    0.01444   -0.00447
  6 Pd   -0.02434    0.06215    0.04439
  7 Pd    0.04112   -0.03562   -0.04726
  8 Pd   -0.06710   -0.03258    0.05924
  9 Au    0.03387   -0.07700    0.09227
 10 Au    0.00085    0.00093   -0.09395
 11 Pd   -0.00878   -0.00394   -0.03142
 12 Au   -0.03937   -0.02248   -0.08389
 13 Pd   -0.05723    0.03174   -0.03421
 14 Pd   -0.02411    0.03835    0.02168
 15 Au    0.01946   -0.02610    0.05551
 16 Pd    0.01080   -0.05941   -0.09895
 17 Pd    0.03692    0.01142    0.12585
 18 Pd   -0.10895   -0.00795   -0.07758
 19 Pd    0.00556    0.07898   -0.04423
 20 Pd   -0.09033    0.07676   -0.02783
 21 Pd   -0.00942    0.02423   -0.06601
 22 Pd   -0.01855    0.00431   -0.04825
 23 Pd   -0.01591    0.05213    0.00034
 24 Pd    0.07573   -0.08964    0.03021
 25 Pd    0.00860   -0.04481    0.05629
 26 Pd    0.02008    0.02023    0.06644
 27 Pd    0.00805    0.02109    0.13178
 28 Au   -0.04517    0.04748   -0.03946
 29 Pd    0.04762   -0.00911    0.02831
 30 Pd    0.02384   -0.05644    0.01099
 31 Pd   -0.00339   -0.03414   -0.01264
 32 Pd    0.01055   -0.00752   -0.00182
 33 Pd    0.01728   -0.03178    0.08244
 34 Pd    0.06225    0.07378   -0.02358
 35 Pd    0.00600    0.05552    0.01710
 36 Au    0.00209   -0.02663   -0.01421
 37 Pd   -0.03657   -0.03986   -0.01729
 38 Au    0.01206   -0.02540   -0.04227
 39 Au    0.12500   -0.02208    0.04992
 40 Pd    0.04446    0.05314    0.03997

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.993413    0.039079   10.011323    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.011914    1.989939   10.021056    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990613    1.995164   11.994478    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006779    0.025897   11.981820    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.009415    0.048273   14.010979    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993959    2.009167   14.002998    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.008967    2.005447   16.027816    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997573    0.006201   16.045180    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987900   -0.022283   18.028561    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.973030    1.932577   18.127774    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.989654    3.978169    9.903342    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.029619    6.024960    9.995147    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.990370    6.029486   11.959638    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.012466    3.987790   11.975822    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.999534    3.966444   13.989033    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.009046    6.019303   14.014114    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.013054    6.018538   16.042364    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992466    3.998559   16.037215    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.970430    4.028609   18.049510    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.969937    6.052541   18.040639    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.957814    4.040689   19.854010    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.994632    0.009291   10.026413    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.965351    1.993253   10.020605    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.996201    2.003194   11.992667    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.969904    0.020075   11.973191    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981462    0.038614   13.976539    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982577    2.005971   13.972107    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.976085    1.997249   16.019120    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.980232    0.016013   16.031462    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.994571   -0.020622   18.025273    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.005703    1.986135   18.042016    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.996905    4.001302   10.036205    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.946229    6.024544    9.998683    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.996143    6.018869   11.969844    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.963765    3.990787   11.976618    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.983540    3.973564   13.998489    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.964229    6.015004   13.993115    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.973944    6.028480   16.051694    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.989314    3.993085   16.046080    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.058869    4.032441   18.146673    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.007374    6.035162   18.045198    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:37:24  -118.101652  -2.52
iter:   2 12:38:27  -118.141436  -2.65  -2.39
iter:   3 12:39:29  -118.063429c -3.25  -2.45
iter:   4 12:40:31  -117.727570  -3.80  -2.43
iter:   5 12:41:33  -117.717257  -4.61  -3.00
iter:   6 12:42:35  -117.714956c -4.68  -3.22
iter:   7 12:43:37  -117.713687c -4.79  -3.37
iter:   8 12:44:41  -117.713632c -5.29  -3.59
iter:   9 12:45:43  -117.713342c -5.58  -3.66
iter:  10 12:46:45  -117.717546c -5.62  -3.68
iter:  11 12:47:47  -117.713497c -5.50  -3.46
iter:  12 12:48:50  -117.713597c -6.09  -3.97
iter:  13 12:49:53  -117.713574c -6.32  -4.08c
iter:  14 12:50:55  -117.713483c -6.49  -4.21c
iter:  15 12:51:58  -117.713446c -6.67  -4.37c
iter:  16 12:53:02  -117.713222c -6.92  -4.47c
iter:  17 12:54:04  -117.713435c -7.31  -4.37c
iter:  18 12:55:07  -117.713382c -7.68c -4.61c

Converged after 18 iterations.

Dipole moment: (-6.048972, -7.208358, 0.196330) |e|*Ang

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

Kinetic:       -195.969191
Potential:      +21.901801
External:        +0.000000
XC:             +60.581332
Entropy (-ST):   -2.287719
Local:           -3.083464
--------------------------
Free energy:   -118.857242
Extrapolated:  -117.713382

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26748    1.36262
  0   307     -0.23660    1.22174
  0   308     -0.21555    1.11964
  0   309     -0.19917    1.03832

  1   306     -0.21522    1.11803
  1   307     -0.18931    0.98901
  1   308     -0.17866    0.93587
  1   309     -0.15943    0.84099


Fermi level: -0.19150

No gap

Forces in eV/Ang:
  0 Pd    0.00322    0.00147   -0.02798
  1 Pd    0.01128    0.00316   -0.05720
  2 Pd   -0.01614    0.03213   -0.01793
  3 Pd   -0.01681   -0.03483    0.00937
  4 Pd   -0.01097   -0.02008   -0.01250
  5 Pd   -0.00255    0.03047    0.02061
  6 Pd    0.01404   -0.00773    0.02816
  7 Pd   -0.01094    0.00712   -0.02559
  8 Pd   -0.04784   -0.02242    0.00673
  9 Au    0.01323   -0.01823    0.04684
 10 Au    0.00096    0.00655   -0.06644
 11 Pd    0.00079    0.00125   -0.02970
 12 Au    0.00986   -0.01876   -0.04297
 13 Pd   -0.03736    0.03205   -0.00566
 14 Pd    0.01908    0.02195    0.03559
 15 Au   -0.01447   -0.05173    0.02419
 16 Pd   -0.02250   -0.00252   -0.05053
 17 Pd    0.02157   -0.00216    0.09221
 18 Pd   -0.06463   -0.01085   -0.05461
 19 Pd    0.01070    0.03394   -0.03934
 20 Pd   -0.05240    0.06463    0.03188
 21 Pd    0.00016   -0.00312   -0.02385
 22 Pd   -0.01300   -0.00164   -0.03154
 23 Pd    0.02054    0.00675    0.03870
 24 Pd    0.01362   -0.00690    0.01977
 25 Pd    0.00927   -0.00147    0.03133
 26 Pd    0.00057    0.01475    0.00889
 27 Pd   -0.00106    0.00940    0.07463
 28 Au   -0.00248   -0.00518   -0.00935
 29 Pd    0.05963   -0.02198    0.03181
 30 Pd    0.02280   -0.05116    0.02278
 31 Pd    0.00065   -0.00282   -0.02794
 32 Pd   -0.00738   -0.00043   -0.03180
 33 Pd   -0.00750   -0.00538    0.01958
 34 Pd    0.02863    0.00636   -0.01177
 35 Pd   -0.01052    0.00827    0.00582
 36 Au    0.01191   -0.00967    0.01618
 37 Pd    0.02686   -0.02849    0.01230
 38 Au   -0.01114    0.00914   -0.03241
 39 Au    0.03410   -0.00895    0.04530
 40 Pd    0.02746    0.04031   -0.00670

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995358    0.047215   10.006743    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.017513    1.988285   10.011097    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988940    2.002720   11.985835    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.002466    0.020404   11.981943    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.009748    0.047335   14.007751    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993184    2.015160   14.005355    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.015010    2.006482   16.038305    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997587    0.008420   16.043512    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.976754   -0.030938   18.034690    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.974556    1.913852   18.154069    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.990151    3.974624    9.873978    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.034541    6.025881    9.987340    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.991758    6.023974   11.943949    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.002934    3.993265   11.968515    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002686    3.968618   13.990198    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.007342    6.010350   14.016928    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.010957    6.016234   16.030353    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.000031    3.994349   16.066180    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.950540    4.028475   18.040268    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.968714    6.068757   18.034767    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.937609    4.060979   19.834400    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.993431    0.011749   10.022010    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.959640    1.991536   10.015005    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998496    2.005592   11.997537    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.973741    0.016887   11.974505    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981804    0.041250   13.978997    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982958    2.009035   13.971756    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.971465    2.001437   16.041303    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.977930    0.017359   16.026328    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.005886   -0.027744   18.034125    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.013994    1.972393   18.050895    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.996470    3.997278   10.034776    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.940108    6.024896    9.992038    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.994248    6.017524   11.973564    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.971795    3.993508   11.968791    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.980949    3.972708   14.000246    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.965225    6.012328   13.994593    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.975930    6.021144   16.058898    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.985711    3.992892   16.042887    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.082084    4.032160   18.172183    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.017812    6.047045   18.049539    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:56:39  -118.573572  -2.33
iter:   2 12:57:41  -126.158235  -2.06  -2.24
iter:   3 12:58:42  -118.395420  -2.41  -1.82
iter:   4 12:59:45  -117.811815  -3.11  -2.35
iter:   5 13:00:47  -117.751066  -3.70  -2.78
iter:   6 13:01:51  -117.736630c -4.60  -2.90
iter:   7 13:02:54  -117.734897c -4.76  -3.19
iter:   8 13:03:57  -117.730392c -4.57  -3.30
iter:   9 13:05:01  -117.730553c -5.27  -3.52
iter:  10 13:06:04  -117.730045c -5.56  -3.62
iter:  11 13:07:07  -117.730741c -5.64  -3.67
iter:  12 13:08:11  -117.730668c -5.83  -3.80
iter:  13 13:09:14  -117.730129c -6.13  -3.87
iter:  14 13:10:17  -117.730314c -6.49  -4.03c
iter:  15 13:11:20  -117.729986c -6.32  -4.08c
iter:  16 13:12:24  -117.729966c -6.64  -4.24c
iter:  17 13:13:27  -117.729757c -6.78  -4.35c
iter:  18 13:14:32  -117.729832c -7.26  -4.31c
iter:  19 13:15:35  -117.729892c -7.32  -4.61c
iter:  20 13:16:39  -117.729812c -7.77c -4.70c

Converged after 20 iterations.

Dipole moment: (-5.604313, -6.813974, 0.186536) |e|*Ang

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

Kinetic:       -199.111359
Potential:      +24.451793
External:        +0.000000
XC:             +61.166079
Entropy (-ST):   -2.282673
Local:           -3.094988
--------------------------
Free energy:   -118.871148
Extrapolated:  -117.729812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27666    1.36960
  0   307     -0.24021    1.20287
  0   308     -0.22281    1.11817
  0   309     -0.20574    1.03336

  1   306     -0.22533    1.13057
  1   307     -0.19708    0.99004
  1   308     -0.18412    0.92538
  1   309     -0.16443    0.82853


Fermi level: -0.19907

No gap

Forces in eV/Ang:
  0 Pd   -0.00558   -0.02082   -0.01850
  1 Pd    0.00566    0.01083   -0.00639
  2 Pd    0.00678    0.00680    0.00197
  3 Pd    0.01034    0.01498    0.00972
  4 Pd    0.00001    0.00603   -0.02066
  5 Pd   -0.00080    0.01175    0.02069
  6 Pd   -0.00500   -0.02392   -0.00753
  7 Pd    0.00056    0.00296   -0.00621
  8 Pd    0.01049    0.00573   -0.01934
  9 Au   -0.00132    0.03367    0.01048
 10 Au   -0.00145    0.00995   -0.01621
 11 Pd   -0.00093   -0.00011   -0.02655
 12 Au   -0.01189    0.00495   -0.00680
 13 Pd    0.00954   -0.01894   -0.01238
 14 Pd    0.01286   -0.01119    0.04810
 15 Au    0.00830   -0.01309    0.03257
 16 Pd   -0.00415    0.01489    0.00823
 17 Pd    0.00086    0.00958    0.04229
 18 Pd    0.00628   -0.00860   -0.01881
 19 Pd    0.00577   -0.01596   -0.03848
 20 Pd   -0.01668    0.03603    0.04277
 21 Pd    0.00563   -0.01041    0.02014
 22 Pd   -0.00376    0.00034   -0.01293
 23 Pd   -0.01482   -0.00451    0.00734
 24 Pd   -0.00278    0.00568    0.00006
 25 Pd   -0.01837   -0.00970    0.03220
 26 Pd    0.01160    0.01371    0.01955
 27 Pd    0.02115   -0.01384    0.02113
 28 Au    0.00495    0.01085   -0.01109
 29 Pd    0.03490   -0.00972    0.01504
 30 Pd    0.00045   -0.01298    0.00150
 31 Pd   -0.00140    0.00973   -0.01128
 32 Pd   -0.00128    0.00372   -0.01808
 33 Pd    0.00592   -0.00037   -0.00497
 34 Pd   -0.00375    0.00190    0.00176
 35 Pd   -0.00775   -0.00472    0.00621
 36 Au    0.00347   -0.00167   -0.03502
 37 Pd    0.01510    0.00344    0.00352
 38 Au   -0.02239   -0.02820    0.00145
 39 Au   -0.03451   -0.00198    0.02528
 40 Pd   -0.00907   -0.01499   -0.02347

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995054    0.046310   10.004063    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.018945    1.989214   10.009093    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989596    2.004669   11.984591    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.002917    0.021223   11.983145    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.009799    0.047607   14.005059    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993004    2.017112   14.007843    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.015406    2.004141   16.039160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997752    0.009144   16.042740    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.976457   -0.031521   18.033702    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.974696    1.914552   18.158862    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.990070    3.975147    9.868123    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.035146    6.025948    9.983337    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.990638    6.023425   11.941228    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.002340    3.992053   11.965979    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004308    3.967987   13.995142    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.007881    6.007962   14.020387    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.010109    6.017477   16.029320    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.001443    3.994524   16.075253    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.948348    4.027516   18.037004    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.969115    6.069524   18.029866    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.932728    4.067826   19.836034    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.993832    0.011106   10.023468    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.958414    1.991354   10.012760    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.997023    2.005427   11.998806    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.974062    0.016802   11.974768    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.979892    0.040419   13.982742    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.984259    2.010884   13.974009    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.972958    2.000834   16.047018    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.978114    0.018636   16.023887    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.011040   -0.029733   18.037113    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.015167    1.969204   18.052420    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.996232    3.997628   10.033347    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.939123    6.025298    9.989178    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.994597    6.017328   11.973807    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.972850    3.994366   11.967787    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.979932    3.972189   14.001385    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.965849    6.011801   13.991040    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.977920    6.020277   16.060321    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982460    3.989869   16.042707    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.082116    4.031820   18.178257    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.018288    6.046979   18.047770    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:18:12  -117.755036  -3.50
iter:   2 13:19:15  -117.886835  -3.78  -2.98
iter:   3 13:20:16  -117.778901c -3.99  -2.64
iter:   4 13:21:20  -117.733413c -4.70  -2.82
iter:   5 13:22:25  -117.732852c -5.39  -3.61
iter:   6 13:23:31  -117.732516c -5.43  -3.64
iter:   7 13:24:36  -117.732379c -5.87  -3.86
iter:   8 13:25:38  -117.732474c -6.30  -3.96
iter:   9 13:26:40  -117.732460c -6.38  -4.13c
iter:  10 13:27:43  -117.732921c -6.49  -4.29c
iter:  11 13:28:47  -117.732574c -7.01  -4.13c
iter:  12 13:29:48  -117.732608c -7.24  -4.50c
iter:  13 13:30:48  -117.732562c -7.25  -4.56c
iter:  14 13:31:50  -117.732509c -7.32  -4.73c
iter:  15 13:32:52  -117.732515c -7.62c -4.75c

Converged after 15 iterations.

Dipole moment: (-5.573482, -6.728217, 0.187229) |e|*Ang

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

Kinetic:       -200.028099
Potential:      +25.235056
External:        +0.000000
XC:             +61.302058
Entropy (-ST):   -2.282377
Local:           -3.100341
--------------------------
Free energy:   -118.873703
Extrapolated:  -117.732515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27844    1.37251
  0   307     -0.24119    1.20226
  0   308     -0.22396    1.11838
  0   309     -0.20653    1.03179

  1   306     -0.22654    1.13112
  1   307     -0.19785    0.98841
  1   308     -0.18441    0.92136
  1   309     -0.16622    0.83187


Fermi level: -0.20017

No gap

Forces in eV/Ang:
  0 Pd   -0.00059   -0.01293   -0.01142
  1 Pd   -0.00185    0.00246   -0.00899
  2 Pd    0.00049    0.00090   -0.00207
  3 Pd    0.00104    0.00179    0.00064
  4 Pd    0.00604    0.00246   -0.01511
  5 Pd    0.00476    0.00615    0.02000
  6 Pd   -0.00005   -0.01107   -0.00563
  7 Pd    0.00770    0.00621    0.00925
  8 Pd    0.01470    0.00829   -0.01064
  9 Au    0.00037    0.02098    0.00698
 10 Au   -0.00340    0.00655   -0.00885
 11 Pd   -0.00394    0.00210   -0.01351
 12 Au    0.01542   -0.00059    0.00024
 13 Pd    0.00488    0.00127    0.00179
 14 Pd    0.00920   -0.00039    0.02412
 15 Au   -0.00019   -0.00969    0.00588
 16 Pd   -0.01434    0.00629    0.00359
 17 Pd    0.00147   -0.00026    0.00391
 18 Pd    0.00953   -0.00652   -0.00063
 19 Pd    0.00426   -0.01134   -0.01410
 20 Pd   -0.01732    0.02906    0.02728
 21 Pd    0.00143   -0.00609    0.01237
 22 Pd    0.00036    0.00347   -0.00540
 23 Pd    0.00321   -0.00192    0.00552
 24 Pd   -0.00653    0.02042   -0.00174
 25 Pd   -0.00598   -0.00045    0.00982
 26 Pd   -0.00090    0.00253   -0.00801
 27 Pd    0.00134   -0.01277    0.00360
 28 Au    0.00699   -0.00629   -0.00902
 29 Pd    0.01106   -0.00121    0.01276
 30 Pd   -0.00222   -0.00274    0.00935
 31 Pd    0.00317    0.00798   -0.01188
 32 Pd    0.00034    0.00109   -0.01675
 33 Pd   -0.00892   -0.00288   -0.00808
 34 Pd   -0.00689   -0.01234   -0.00128
 35 Pd   -0.00577   -0.00531    0.00488
 36 Au    0.00080   -0.00548   -0.00819
 37 Pd    0.01603    0.00599   -0.00388
 38 Au   -0.00826   -0.00694    0.00824
 39 Au   -0.02586   -0.00123    0.02204
 40 Pd   -0.00864   -0.01862   -0.01734

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.853    20.852   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    111.195   111.195   1.3% ||
Hamiltonian:                                15.866     0.107   0.0% |
 Atomic:                                     3.120     2.084   0.0% |
  XC Correction:                             1.036     1.036   0.0% |
 Calculate atomic Hamiltonians:              8.487     8.487   0.1% |
 Communicate:                                0.049     0.049   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.076     0.076   0.0% |
 XC 3D grid:                                 4.026     4.026   0.0% |
LCAO initialization:                        94.402     0.398   0.0% |
 LCAO eigensolver:                           7.037     0.001   0.0% |
  Calculate projections:                     0.062     0.062   0.0% |
  DenseAtomicCorrection:                     0.052     0.052   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.324     0.324   0.0% |
  Potential matrix:                          6.567     6.567   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              85.308    85.308   1.0% |
 Set positions (LCAO WFS):                   1.659     0.342   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.887     0.887   0.0% |
  ST tci:                                    0.332     0.332   0.0% |
  mktci:                                     0.096     0.096   0.0% |
PWDescriptor:                                0.523     0.523   0.0% |
Redistribute:                                0.043     0.043   0.0% |
SCF-cycle:                                8015.530    97.481   1.2% |
 Davidson:                                7050.445  1435.894  17.3% |------|
  Apply H:                                 605.681   593.471   7.1% |--|
   HMM T:                                   12.210    12.210   0.1% |
  Subspace diag:                          1184.199     0.037   0.0% |
   calc_h_matrix:                          835.383   211.665   2.5% ||
    Apply H:                               623.719   610.382   7.4% |--|
     HMM T:                                 13.337    13.337   0.2% |
   diagonalize:                             24.347    24.347   0.3% |
   rotate_psi:                             324.431   324.431   3.9% |-|
  calc. matrices:                         2566.494  1353.695  16.3% |------|
   Apply H:                               1212.799  1188.223  14.3% |-----|
    HMM T:                                  24.575    24.575   0.3% |
  diagonalize:                             623.081   623.081   7.5% |--|
  rotate_psi:                              635.097   635.097   7.6% |--|
 Density:                                  512.953     0.007   0.0% |
  Atomic density matrices:                   1.718     1.718   0.0% |
  Mix:                                     197.249   197.249   2.4% ||
  Multipole moments:                         0.136     0.136   0.0% |
  Pseudo density:                          313.843   313.837   3.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              322.092     1.843   0.0% |
  Atomic:                                   61.798    39.371   0.5% |
   XC Correction:                           22.427    22.427   0.3% |
  Calculate atomic Hamiltonians:           172.757   172.757   2.1% ||
  Communicate:                               1.045     1.045   0.0% |
  Poisson:                                   1.521     1.521   0.0% |
  XC 3D grid:                               83.128    83.128   1.0% |
 Orthonormalize:                            32.559     0.003   0.0% |
  calc_s_matrix:                             4.900     4.900   0.1% |
  inverse-cholesky:                          4.602     4.602   0.1% |
  projections:                              15.387    15.387   0.2% |
  rotate_psi_s:                              7.666     7.666   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      45.377    45.377   0.5% |
-------------------------------------------------------------------
Total:                                              8303.789 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:33:13 2023
