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

User:   lacmarco@node062.cluster
Date:   Mon Mar 27 08:13:23 2023
Arch:   x86_64
Pid:    82779
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: -8524450.570200

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: 181.83 MiB
  Calculator: 496.29 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: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 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: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Pd  |  
 |    PdAu      PdPd      |  
 |    |Pd Au     Au Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Pd Au    |  
 | Pd |    PdPd      Au   |  
 |   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 Au     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     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     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 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 08:14:57  -148.814577
iter:   2 08:15:27  -139.630025  -1.28  -1.20
iter:   3 08:15:56  -148.726416  -1.42  -1.27
iter:   4 08:16:28  -137.091283  -1.28  -1.24
iter:   5 08:17:05  -128.654276  -0.59  -1.32
iter:   6 08:17:42  -119.911107  -1.72  -1.70
iter:   7 08:18:20  -116.712016  -1.95  -1.80
iter:   8 08:18:58  -117.102364  -2.32  -1.85
iter:   9 08:19:41  -116.132616  -2.29  -1.92
iter:  10 08:20:20  -115.227753  -2.47  -2.00
iter:  11 08:20:57  -115.158784  -2.71  -2.13
iter:  12 08:21:34  -115.033511c -3.18  -2.22
iter:  13 08:22:11  -114.923911c -3.27  -2.29
iter:  14 08:22:48  -114.880701c -3.20  -2.47
iter:  15 08:23:25  -114.836954c -3.50  -2.54
iter:  16 08:24:03  -114.803628c -3.90  -2.70
iter:  17 08:24:40  -114.811455c -4.30  -2.87
iter:  18 08:25:18  -114.793106c -4.01  -2.85
iter:  19 08:25:55  -114.789659c -4.79  -3.02
iter:  20 08:26:33  -114.789215c -5.21  -3.08
iter:  21 08:27:10  -114.788911c -4.65  -3.11
iter:  22 08:27:47  -114.791259c -4.98  -3.20
iter:  23 08:28:24  -114.788793c -5.51  -3.24
iter:  24 08:29:01  -114.788971c -5.26  -3.40
iter:  25 08:29:38  -114.788180c -5.39  -3.71
iter:  26 08:30:12  -114.788158c -6.42  -3.97
iter:  27 08:30:42  -114.787925c -6.16  -4.10c
iter:  28 08:31:12  -114.787853c -6.57  -4.21c
iter:  29 08:31:42  -114.787958c -7.19  -4.28c
iter:  30 08:32:11  -114.787937c -7.06  -4.32c
iter:  31 08:32:41  -114.787975c -7.24  -4.49c
iter:  32 08:33:11  -114.787974c -7.73c -4.62c

Converged after 32 iterations.

Dipole moment: (-3.938150, -0.012968, 0.012211) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -183.879789
Potential:      +15.603707
External:        +0.000000
XC:             +57.521869
Entropy (-ST):   -2.224015
Local:           -2.921754
--------------------------
Free energy:   -115.899982
Extrapolated:  -114.787974

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50275    1.46283
  0   299     -0.46380    1.29692
  0   300     -0.42891    1.13094
  0   301     -0.39853    0.97979

  1   298     -0.44091    1.18937
  1   299     -0.41349    1.05455
  1   300     -0.38683    0.92147
  1   301     -0.35532    0.76804


Fermi level: -0.40257

No gap

Forces in eV/Ang:
  0 Pd    0.08546    0.09341    0.20234
  1 Pd   -0.19968   -0.07633    0.05104
  2 Pd    0.00708   -0.00360   -0.10890
  3 Pd   -0.12118   -0.00036   -0.19990
  4 Pd   -0.01628    0.14698   -0.47306
  5 Pd   -0.00576   -0.00660   -0.01416
  6 Au    0.17603    0.38332   -0.04869
  7 Pd    0.41223    0.12566    0.09207
  8 Au    0.17750   -0.00173    0.83612
  9 Pd    0.18941    0.06838   -0.03151
 10 Pd    0.08571   -0.10790    0.19382
 11 Pd   -0.08221    0.09969    0.15952
 12 Pd    0.04203    0.00923   -0.10052
 13 Pd   -0.28607   -0.00763   -0.05494
 14 Pd   -0.13495   -0.14049   -0.24728
 15 Au    0.16755    0.00267   -0.17523
 16 Au    0.01005   -0.38910    0.11663
 17 Pd    0.23396   -0.12234    0.19135
 18 Pd   -0.01245    0.00086    0.03313
 19 Pd    0.20685   -0.07368   -0.00220
 20 Pd   -0.08665   -0.03851    0.06057
 21 Pd    0.22510   -0.08015    0.07616
 22 Au   -0.01256   -0.21143    0.07164
 23 Pd    0.13047    0.03646    0.03097
 24 Pd    0.01139    0.01467    0.00953
 25 Pd   -0.00189    0.11965   -0.11998
 26 Pd   -0.12208    0.12047    0.09919
 27 Au   -0.56630    0.00372   -0.05122
 28 Pd   -0.12999   -0.00779   -0.10467
 29 Pd   -0.18741    0.20302    0.08141
 30 Au   -0.12488    0.05108   -0.51374
 31 Au    0.11890    0.11740   -0.32667
 32 Pd   -0.04109    0.14677    0.06242
 33 Pd    0.27743   -0.03106    0.17281
 34 Pd    0.15235   -0.00573    0.21983
 35 Pd   -0.13720   -0.13339   -0.26395
 36 Pd   -0.01555   -0.11599    0.20132
 37 Pd   -0.24426   -0.00446    0.07321
 38 Pd    0.00863    0.00520   -0.25046
 39 Pd   -0.17811   -0.19036    0.09951

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996756    0.009341   10.020234    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.973688    1.997814   10.005104    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988917    2.005087   11.994558    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981539   -0.000036   11.985457    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.986581    0.014698   13.963589    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993081    2.004787   14.009479    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.005812    2.043779   16.011473    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.034879    0.012566   16.025549    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.005960   -0.000173   18.105402    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.012598    2.012285   18.018639    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996780    4.000105   10.019382    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985436    6.026311   10.015952    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.992412    6.017265   11.995395    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.965049    4.010132   11.999953    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974714    3.996846   13.986167    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.010411    6.016609   13.993371    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.989214    5.977433   16.028005    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.017053    3.998660   16.035477    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986964    4.010981   18.025102    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.014341    6.008974   18.021570    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.990438   -0.003851   10.006057    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.005272    1.997432   10.007616    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.997848    1.984304   12.012611    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.995809    0.003646   12.008544    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.000243    0.001467   14.011848    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982573    2.017412   13.998897    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.986896    2.017494   16.026261    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.926132    0.000372   16.011220    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.986105   -0.000779   18.011322    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.964021    2.025750   18.029930    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.986615    4.016003    9.948626    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.994651    6.028083    9.967333    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.994995    6.031019   12.011689    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.010505    4.007788   12.022729    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.014339    4.010322   14.032878    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.969041    6.003003   13.984499    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.997549    6.004743   16.036474    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.958336    4.010449   16.023664    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999967    4.011414   17.996744    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.964951    5.997306   18.031741    ( 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 08:34:03  -118.886889  -1.51
iter:   2 08:34:33  -136.604270  -1.55  -1.93
iter:   3 08:35:03  -116.874294  -2.07  -1.56
iter:   4 08:35:32  -115.357806  -2.44  -2.10
iter:   5 08:36:02  -115.122382  -3.09  -2.38
iter:   6 08:36:43  -115.017895  -2.99  -2.55
iter:   7 08:37:22  -115.040403c -3.35  -2.73
iter:   8 08:37:59  -114.992733c -3.92  -2.67
iter:   9 08:38:37  -114.975407c -4.52  -2.89
iter:  10 08:39:16  -114.973336c -4.76  -3.01
iter:  11 08:39:55  -114.968343c -4.35  -3.09
iter:  12 08:40:26  -114.969113c -4.74  -3.28
iter:  13 08:40:56  -114.969425c -5.25  -3.38
iter:  14 08:41:26  -114.970449c -5.36  -3.49
iter:  15 08:41:57  -114.969090c -5.17  -3.33
iter:  16 08:42:27  -114.967962c -5.48  -3.64
iter:  17 08:42:57  -114.967914c -5.79  -3.72
iter:  18 08:43:27  -114.967831c -6.15  -3.83
iter:  19 08:43:58  -114.967670c -5.99  -3.91
iter:  20 08:44:28  -114.967968c -6.53  -4.07c
iter:  21 08:44:58  -114.967629c -6.80  -3.99
iter:  22 08:45:28  -114.967707c -6.98  -4.14c
iter:  23 08:45:58  -114.967644c -6.51  -4.19c
iter:  24 08:46:33  -114.967688c -6.94  -4.37c
iter:  25 08:47:16  -114.967707c -7.11  -4.52c
iter:  26 08:48:09  -114.967652c -7.23  -4.58c
iter:  27 08:48:58  -114.967737c -7.62c -4.57c

Converged after 27 iterations.

Dipole moment: (-4.988392, -1.736276, 0.009476) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -189.322178
Potential:      +20.130413
External:        +0.000000
XC:             +58.300938
Entropy (-ST):   -2.226475
Local:           -2.963671
--------------------------
Free energy:   -116.080974
Extrapolated:  -114.967737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50809    1.45364
  0   299     -0.47592    1.31712
  0   300     -0.43361    1.11638
  0   301     -0.40433    0.97051

  1   298     -0.45021    1.19728
  1   299     -0.41651    1.03137
  1   300     -0.39975    0.94763
  1   301     -0.36273    0.76683


Fermi level: -0.41023

No gap

Forces in eV/Ang:
  0 Pd    0.02636    0.04367    0.03822
  1 Pd   -0.05179   -0.00966   -0.00802
  2 Pd    0.02357   -0.00426   -0.02574
  3 Pd   -0.00971    0.02147   -0.04086
  4 Pd   -0.02824   -0.00946    0.09410
  5 Pd    0.02263    0.01169   -0.05510
  6 Au   -0.08600   -0.20505    0.10124
  7 Pd   -0.11671   -0.02870    0.02811
  8 Au   -0.00069    0.01401    0.16981
  9 Pd    0.06914    0.01963    0.07204
 10 Pd    0.01102   -0.04116    0.04176
 11 Pd   -0.02906    0.03454    0.05429
 12 Pd   -0.04165    0.00567   -0.05381
 13 Pd    0.08601   -0.05485   -0.04314
 14 Pd    0.02792    0.03297   -0.03669
 15 Au   -0.05104   -0.01466    0.08297
 16 Au   -0.01665    0.18150   -0.02055
 17 Pd    0.07014    0.04767   -0.03247
 18 Pd   -0.01388   -0.02269    0.11659
 19 Pd    0.08049   -0.02436    0.02854
 20 Pd   -0.01950   -0.02514    0.01335
 21 Pd    0.05806    0.00089    0.05579
 22 Au   -0.02555    0.13896   -0.10576
 23 Pd    0.00744   -0.04587   -0.04650
 24 Pd   -0.03567    0.01087   -0.05097
 25 Pd    0.01196   -0.01026    0.04816
 26 Pd   -0.00847    0.05865   -0.02433
 27 Au    0.27067    0.01497    0.07704
 28 Pd   -0.06711    0.00375    0.07795
 29 Pd   -0.02585    0.03632    0.00000
 30 Au   -0.01420   -0.00262   -0.12144
 31 Au    0.02043    0.00772   -0.14484
 32 Pd    0.07158   -0.07677   -0.14003
 33 Pd   -0.10496    0.02854   -0.16332
 34 Pd   -0.00496   -0.03453   -0.03780
 35 Pd    0.01992    0.01107   -0.02659
 36 Pd   -0.04602   -0.05970    0.00298
 37 Pd   -0.04198   -0.02041   -0.00829
 38 Pd    0.00847   -0.00538    0.01073
 39 Pd   -0.03867   -0.02931    0.06269

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000306    0.014648   10.026320    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.966332    1.995975   10.004945    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991263    2.004635   11.990786    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.979159    0.002019   11.979148    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.983677    0.015548   13.966962    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995183    2.005830   14.004023    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.999665    2.028688   16.020605    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.028609    0.011315   16.029347    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.008015    0.001150   18.131690    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.021496    2.014986   18.025174    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.998862    3.994866   10.025706    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.981665    6.030817   10.023068    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988918    6.017919   11.989031    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.969882    4.004779   11.995157    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975780    3.998330   13.979690    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.007518    6.015234   13.999237    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.987736    5.990196   16.027428    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.026579    4.001772   16.034649    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.985484    4.008814   18.036685    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.024538    6.005756   18.024281    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.987532   -0.006723   10.008062    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.013534    1.996560   10.013880    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.995246    1.995109   12.003320    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.998083   -0.000319   12.004453    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.996957    0.002685   14.007071    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983698    2.017858   14.002084    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.984624    2.024562   16.025112    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.945332    0.001853   16.017999    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.978112   -0.000512   18.017550    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.959300    2.031662   18.030903    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.983760    4.016363    9.930832    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.998033    6.030227    9.949530    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.001371    6.025408   11.999000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.003752    4.010155   12.009125    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.015684    4.006941   14.031879    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.969312    6.002470   13.978792    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.992947    5.997628   16.039166    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.951387    4.008437   16.023744    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000883    4.010961   17.994779    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.959111    5.992219   18.038945    ( 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 08:50:06  -115.976908  -2.55
iter:   2 08:50:43  -126.815842  -1.92  -2.20
iter:   3 08:51:21  -115.814021  -2.42  -1.72
iter:   4 08:51:59  -115.058409  -3.02  -2.34
iter:   5 08:52:37  -115.013291  -3.70  -2.82
iter:   6 08:53:11  -115.013927c -4.19  -3.05
iter:   7 08:53:40  -115.000794c -4.87  -3.05
iter:   8 08:54:10  -114.999381c -4.68  -3.37
iter:   9 08:54:40  -114.998954c -5.25  -3.50
iter:  10 08:55:10  -114.998367c -5.69  -3.59
iter:  11 08:55:39  -114.998283c -5.61  -3.73
iter:  12 08:56:09  -114.998121c -5.90  -3.88
iter:  13 08:56:38  -114.998753c -6.23  -3.81
iter:  14 08:57:17  -114.998187c -6.43  -3.84
iter:  15 08:58:14  -114.998167c -6.31  -4.10c
iter:  16 08:58:59  -114.998181c -6.66  -4.18c
iter:  17 08:59:45  -114.998024c -6.84  -4.20c
iter:  18 09:00:31  -114.997943c -6.98  -4.37c
iter:  19 09:01:11  -114.997834c -7.21  -4.55c
iter:  20 09:01:51  -114.997904c -7.75c -4.68c

Converged after 20 iterations.

Dipole moment: (-4.990216, -1.932253, 0.009745) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -191.457240
Potential:      +21.853995
External:        +0.000000
XC:             +58.674354
Entropy (-ST):   -2.226367
Local:           -2.955831
--------------------------
Free energy:   -116.111088
Extrapolated:  -114.997904

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50935    1.45314
  0   299     -0.47726    1.31692
  0   300     -0.43416    1.11222
  0   301     -0.40587    0.97125

  1   298     -0.45196    1.19899
  1   299     -0.41928    1.03825
  1   300     -0.40395    0.96165
  1   301     -0.36419    0.76717


Fermi level: -0.41162

No gap

Forces in eV/Ang:
  0 Pd    0.00126    0.01528   -0.00966
  1 Pd   -0.01261    0.00098   -0.04370
  2 Pd   -0.00939    0.00399    0.05532
  3 Pd    0.02359   -0.01009    0.04791
  4 Pd    0.00756   -0.00567    0.01773
  5 Pd   -0.02254   -0.00206   -0.00024
  6 Au    0.02834   -0.01862    0.07538
  7 Pd   -0.05861    0.00029    0.03346
  8 Au    0.01372   -0.00910    0.13345
  9 Pd    0.02751    0.02150    0.03457
 10 Pd    0.00741   -0.01057    0.00595
 11 Pd   -0.02141    0.00531    0.02474
 12 Pd   -0.01755   -0.00832   -0.01017
 13 Pd    0.06704    0.01899   -0.01672
 14 Pd    0.00641   -0.00198    0.02812
 15 Au   -0.00932    0.00081   -0.03082
 16 Au   -0.01438    0.02933    0.06518
 17 Pd   -0.09891   -0.01031   -0.01428
 18 Pd    0.00417    0.00251    0.00647
 19 Pd    0.01387   -0.01959    0.02146
 20 Pd   -0.00104   -0.00106    0.00646
 21 Pd    0.01819   -0.00451    0.02153
 22 Au    0.02376    0.04872   -0.06987
 23 Pd   -0.03380   -0.00826   -0.02210
 24 Pd    0.01079   -0.00166   -0.00688
 25 Pd   -0.00428   -0.00855   -0.01166
 26 Pd    0.01325   -0.06919   -0.02370
 27 Au    0.02442   -0.02945    0.07881
 28 Pd   -0.00859    0.00805    0.00395
 29 Pd   -0.02931    0.01020    0.01438
 30 Au   -0.01406   -0.00092   -0.10917
 31 Au    0.02266    0.00399   -0.11894
 32 Pd    0.01345   -0.05521   -0.06322
 33 Pd   -0.06529    0.02059   -0.10147
 34 Pd   -0.00039    0.00741   -0.07044
 35 Pd   -0.00652    0.00992    0.00896
 36 Pd    0.04186    0.06652   -0.03233
 37 Pd    0.07269    0.01928   -0.01744
 38 Pd    0.00718   -0.00973    0.05302
 39 Pd   -0.01332   -0.00597    0.02226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.002704    0.019937   10.029051    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.959856    1.994806    9.999008    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991179    2.004944   11.996065    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980655    0.001654   11.981658    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.983176    0.015902   13.968858    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993077    2.006041   14.001144    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.001350    2.020268   16.035546    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.019235    0.011329   16.036401    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.011840    0.000544   18.167769    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.030787    2.019695   18.033176    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001373    3.990201   10.030697    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.976356    6.034336   10.030920    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.984893    6.017134   11.983884    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980316    4.004669   11.990113    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976562    3.998127   13.979121    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.005557    6.014660   13.997065    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.985025    5.998897   16.036804    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.018748    4.001320   16.033162    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.985253    4.008066   18.043644    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.032668    6.001024   18.028648    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.985487   -0.008521   10.010279    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.021372    1.995096   10.020445    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.997181    2.006386   11.989182    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.995153   -0.003314   11.999435    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.996847    0.003144   14.003726    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983663    2.017472   14.001494    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.984726    2.019081   16.021699    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.955763   -0.001489   16.032209    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.972214    0.000710   18.020762    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.951893    2.037081   18.033802    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.979737    4.016666    9.904033    ( 0.0000,  0.0000,  0.0000)
  31 Au     1.003496    6.032445    9.922271    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.006294    6.015554   11.984016    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.992542    4.014084   11.988868    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.017054    4.006227   14.022600    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.967873    6.002936   13.975857    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.996377    6.002737   16.036998    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.956818    4.010085   16.021705    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.002393    4.009395   17.999969    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.953415    5.987871   18.046205    ( 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 09:02:51  -115.940042  -2.50
iter:   2 09:03:31  -124.196934  -2.01  -2.22
iter:   3 09:04:09  -115.667343  -2.44  -1.78
iter:   4 09:04:43  -115.075140  -3.13  -2.37
iter:   5 09:05:13  -115.031297  -3.87  -2.85
iter:   6 09:05:44  -115.031785c -4.37  -3.10
iter:   7 09:06:14  -115.022100c -4.87  -3.10
iter:   8 09:06:45  -115.019594c -4.71  -3.32
iter:   9 09:07:16  -115.019295c -5.41  -3.50
iter:  10 09:07:47  -115.018258c -5.66  -3.58
iter:  11 09:08:17  -115.019125c -5.81  -3.77
iter:  12 09:08:47  -115.018294c -5.80  -3.75
iter:  13 09:09:18  -115.018357c -6.40  -3.94
iter:  14 09:09:49  -115.018281c -6.51  -4.09c
iter:  15 09:10:27  -115.018295c -6.24  -4.10c
iter:  16 09:11:06  -115.018379c -6.82  -4.31c
iter:  17 09:11:44  -115.018267c -7.33  -4.32c
iter:  18 09:12:23  -115.018291c -7.21  -4.42c
iter:  19 09:13:02  -115.018174c -7.02  -4.43c
iter:  20 09:13:41  -115.018201c -7.76c -4.67c

Converged after 20 iterations.

Dipole moment: (-4.939636, -1.850021, 0.010296) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -194.607036
Potential:      +24.436943
External:        +0.000000
XC:             +59.224215
Entropy (-ST):   -2.225389
Local:           -2.959629
--------------------------
Free energy:   -116.130895
Extrapolated:  -115.018201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51101    1.44668
  0   299     -0.48089    1.31844
  0   300     -0.43594    1.10478
  0   301     -0.40922    0.97157

  1   298     -0.45599    1.20258
  1   299     -0.42434    1.04712
  1   300     -0.41100    0.98046
  1   301     -0.36749    0.76727


Fermi level: -0.41491

No gap

Forces in eV/Ang:
  0 Pd   -0.00900   -0.00703   -0.01587
  1 Pd    0.01032   -0.00082   -0.02360
  2 Pd   -0.00522    0.01723    0.05296
  3 Pd    0.03767    0.01024    0.04802
  4 Pd   -0.00917   -0.01230    0.00463
  5 Pd    0.00020   -0.00481    0.01816
  6 Au    0.01336    0.02390    0.02787
  7 Pd   -0.00947   -0.01033    0.01665
  8 Au    0.01472   -0.00852    0.06997
  9 Pd    0.00239    0.01407    0.01375
 10 Pd    0.00526    0.00756   -0.01327
 11 Pd   -0.00935   -0.00543   -0.01701
 12 Pd   -0.03069   -0.01514    0.01738
 13 Pd    0.00341    0.02015   -0.00333
 14 Pd   -0.02629    0.00089    0.01893
 15 Au    0.01121    0.00286   -0.01997
 16 Au    0.01705   -0.02178    0.05451
 17 Pd   -0.03118   -0.00113   -0.00938
 18 Pd    0.00497    0.01217   -0.01326
 19 Pd   -0.01047   -0.01481    0.00222
 20 Pd    0.00487    0.00276   -0.00780
 21 Pd   -0.00044   -0.00668   -0.03195
 22 Au   -0.00058   -0.03783   -0.00705
 23 Pd   -0.03249   -0.01617   -0.00430
 24 Pd    0.02417    0.00112   -0.00032
 25 Pd   -0.00211   -0.00916   -0.00664
 26 Pd    0.00945   -0.02712   -0.02415
 27 Au   -0.04338    0.00581    0.02720
 28 Pd    0.01344    0.00268   -0.00994
 29 Pd   -0.01035   -0.00758    0.01284
 30 Au   -0.00910    0.00702   -0.09624
 31 Au    0.01582    0.00628   -0.06628
 32 Pd    0.00303    0.00154   -0.01465
 33 Pd    0.01553    0.02968   -0.01261
 34 Pd   -0.00396    0.01397    0.00614
 35 Pd    0.00511    0.00481    0.00971
 36 Pd    0.00783    0.01994   -0.03413
 37 Pd    0.03418    0.00325   -0.01379
 38 Pd   -0.00248    0.00010   -0.00968
 39 Pd   -0.00063    0.00086    0.01806

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.003017    0.021730   10.029195    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.957658    1.993874    9.994169    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991101    2.007363   12.003816    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985729    0.003648   11.987303    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.980884    0.014460   13.970984    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993232    2.005707   14.001471    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.001849    2.017263   16.045760    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.013803    0.009472   16.041569    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.015456   -0.000434   18.194028    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.035930    2.023620   18.038963    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.003330    3.988652   10.031818    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.972655    6.035705   10.032410    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978500    6.014964   11.983303    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.984695    4.005964   11.987037    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973284    3.998650   13.979811    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.005849    6.014532   13.995419    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.986404    6.001588   16.046674    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.015221    4.001974   16.031211    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.985478    4.009003   18.046785    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.036070    5.996835   18.030793    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.984853   -0.009392   10.010266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.025578    1.993537   10.019235    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.996786    2.006788   11.982103    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.990455   -0.007515   11.996430    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999329    0.003771   14.001485    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983683    2.016191   14.001344    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.985445    2.015970   16.017080    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.957658   -0.001002   16.041462    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.970409    0.001463   18.021928    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.947279    2.038998   18.036614    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.976645    4.017851    9.878665    ( 0.0000,  0.0000,  0.0000)
  31 Au     1.008048    6.034497    9.901095    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.009768    6.011800   11.974643    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.990139    4.019976   11.978276    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.017196    4.007073   14.021000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.968355    6.003586   13.974892    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.996953    6.004714   16.032364    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.960973    4.010346   16.019262    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.002660    4.008907   17.999228    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.950272    5.985480   18.052629    ( 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 09:14:39  -115.175788  -2.94
iter:   2 09:15:18  -115.246883  -3.07  -2.56
iter:   3 09:15:55  -115.304799c -3.46  -2.60
iter:   4 09:16:27  -115.030929c -4.04  -2.46
iter:   5 09:16:57  -115.027815c -4.88  -3.31
iter:   6 09:17:27  -115.025970c -4.91  -3.40
iter:   7 09:17:58  -115.025760c -5.38  -3.62
iter:   8 09:18:28  -115.025794c -5.90  -3.72
iter:   9 09:18:58  -115.025912c -5.74  -3.82
iter:  10 09:19:28  -115.026514c -6.14  -4.00c
iter:  11 09:19:58  -115.025759c -6.27  -3.89
iter:  12 09:20:28  -115.025832c -6.80  -3.99
iter:  13 09:20:59  -115.025740c -6.65  -4.27c
iter:  14 09:21:28  -115.025678c -6.70  -4.41c
iter:  15 09:21:59  -115.025663c -7.24  -4.56c
iter:  16 09:22:29  -115.025608c -7.41c -4.65c

Converged after 16 iterations.

Dipole moment: (-4.917641, -1.681011, 0.010220) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -197.323879
Potential:      +26.698106
External:        +0.000000
XC:             +59.682875
Entropy (-ST):   -2.224059
Local:           -2.970680
--------------------------
Free energy:   -116.137638
Extrapolated:  -115.025608

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51405    1.44359
  0   299     -0.48490    1.31939
  0   300     -0.43955    1.10383
  0   301     -0.41272    0.97006

  1   298     -0.46106    1.20862
  1   299     -0.42878    1.05030
  1   300     -0.41668    0.98987
  1   301     -0.37102    0.76598


Fermi level: -0.41871

No gap

Forces in eV/Ang:
  0 Pd    0.00349   -0.00490    0.00633
  1 Pd    0.00994   -0.00230   -0.00445
  2 Pd   -0.00681   -0.00382    0.00777
  3 Pd   -0.00957   -0.00742    0.01276
  4 Pd   -0.00722   -0.01060    0.00397
  5 Pd   -0.00576    0.00072    0.02946
  6 Au    0.01444    0.02135    0.00149
  7 Pd    0.01262    0.00224    0.01003
  8 Au    0.00758   -0.00353    0.02019
  9 Pd   -0.00632    0.00537    0.00244
 10 Pd    0.00567    0.00372   -0.02349
 11 Pd   -0.00767    0.00297   -0.01789
 12 Pd    0.00668    0.01098    0.01108
 13 Pd   -0.00433    0.01047    0.00044
 14 Pd   -0.00951    0.00303    0.02614
 15 Au   -0.00124    0.00620   -0.01964
 16 Au    0.00041   -0.01638    0.02437
 17 Pd   -0.00991   -0.01362   -0.00238
 18 Pd    0.00177    0.00532   -0.00091
 19 Pd   -0.00567   -0.00659    0.01323
 20 Pd    0.00042    0.00193   -0.02766
 21 Pd   -0.00827    0.00097   -0.02733
 22 Au    0.01751    0.00525    0.00500
 23 Pd    0.00098    0.00272   -0.00603
 24 Pd    0.01756   -0.01055    0.01919
 25 Pd   -0.00486   -0.00110   -0.01343
 26 Pd   -0.00530   -0.00543    0.00022
 27 Au   -0.03298   -0.00736    0.00650
 28 Pd    0.01106   -0.00380   -0.00399
 29 Pd    0.00055   -0.00818    0.02125
 30 Au   -0.00005   -0.00283   -0.03499
 31 Au    0.00402    0.00136   -0.02755
 32 Pd   -0.00855    0.00014    0.00015
 33 Pd   -0.00384   -0.00943    0.00874
 34 Pd    0.00769    0.00167    0.00001
 35 Pd    0.00174    0.00613    0.03256
 36 Pd    0.01155    0.01070   -0.00585
 37 Pd    0.00954    0.00550    0.00603
 38 Pd   -0.00009    0.00353   -0.02196
 39 Pd    0.00105    0.00588    0.00787

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.325    15.325   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     61.773    61.773   1.5% ||
Hamiltonian:                                12.825     0.044   0.0% |
 Atomic:                                     6.161     5.532   0.1% |
  XC Correction:                             0.629     0.629   0.0% |
 Calculate atomic Hamiltonians:              4.167     4.167   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.033     0.033   0.0% |
 XC 3D grid:                                 2.406     2.406   0.1% |
LCAO initialization:                        48.539     0.241   0.0% |
 LCAO eigensolver:                           3.142     0.001   0.0% |
  Calculate projections:                     0.017     0.017   0.0% |
  DenseAtomicCorrection:                     0.017     0.017   0.0% |
  Distribute overlap matrix:                 0.212     0.212   0.0% |
  Orbital Layouts:                           0.177     0.177   0.0% |
  Potential matrix:                          2.698     2.698   0.1% |
  Sum over cells:                            0.021     0.021   0.0% |
 LCAO to grid:                              44.153    44.153   1.1% |
 Set positions (LCAO WFS):                   1.003     0.487   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.373     0.373   0.0% |
  ST tci:                                    0.109     0.109   0.0% |
  mktci:                                     0.033     0.033   0.0% |
PWDescriptor:                                0.570     0.570   0.0% |
Redistribute:                                0.021     0.021   0.0% |
SCF-cycle:                                3992.399   149.726   3.6% ||
 Davidson:                                3366.017   714.400  17.2% |------|
  Apply H:                                 305.515   298.447   7.2% |--|
   HMM T:                                    7.068     7.068   0.2% |
  Subspace diag:                           566.760     0.033   0.0% |
   calc_h_matrix:                          398.777    97.072   2.3% ||
    Apply H:                               301.704   294.464   7.1% |--|
     HMM T:                                  7.241     7.241   0.2% |
   diagonalize:                             11.805    11.805   0.3% |
   rotate_psi:                             156.146   156.146   3.8% |-|
  calc. matrices:                         1198.530   599.766  14.4% |-----|
   Apply H:                                598.764   584.628  14.1% |-----|
    HMM T:                                  14.136    14.136   0.3% |
  diagonalize:                             274.298   274.298   6.6% |--|
  rotate_psi:                              306.513   306.513   7.4% |--|
 Density:                                  283.725     0.005   0.0% |
  Atomic density matrices:                   3.024     3.024   0.1% |
  Mix:                                     113.458   113.458   2.7% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          167.135   167.130   4.0% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              180.015     1.076   0.0% |
  Atomic:                                   35.421    19.815   0.5% |
   XC Correction:                           15.606    15.606   0.4% |
  Calculate atomic Hamiltonians:            90.294    90.294   2.2% ||
  Communicate:                               0.100     0.100   0.0% |
  Poisson:                                   0.671     0.671   0.0% |
  XC 3D grid:                               52.453    52.453   1.3% ||
 Orthonormalize:                            12.916     0.002   0.0% |
  calc_s_matrix:                             2.040     2.040   0.0% |
  inverse-cholesky:                          0.190     0.190   0.0% |
  projections:                               7.220     7.220   0.2% |
  rotate_psi_s:                              3.463     3.463   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      25.580    25.580   0.6% |
-------------------------------------------------------------------
Total:                                              4157.034 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 09:22:40 2023
