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

User:   lacmarco@node249.cluster
Date:   Mon Mar 27 10:47:14 2023
Arch:   x86_64
Pid:    70613
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -9041063.528220

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 35093, 35158
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 40*40*140 grid
  Fine grid: 80*80*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.07 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:49:56  -151.783102
iter:   2 10:50:50  -144.805358  -1.27  -1.20
iter:   3 10:51:36  -158.236967  -1.43  -1.26
iter:   4 10:52:22  -135.735096  -1.54  -1.21
iter:   5 10:53:08  -125.176955  -0.73  -1.32
iter:   6 10:53:55  -121.202124  -1.62  -1.64
iter:   7 10:54:42  -119.947958  -2.16  -1.78
iter:   8 10:55:29  -120.648809  -1.91  -1.84
iter:   9 10:56:15  -117.793574  -2.60  -1.89
iter:  10 10:57:02  -117.585584  -2.82  -2.02
iter:  11 10:57:49  -117.458452  -2.68  -2.08
iter:  12 10:58:36  -117.241761  -2.78  -2.20
iter:  13 10:59:22  -117.268881c -3.18  -2.32
iter:  14 11:00:09  -117.710958  -3.05  -2.41
iter:  15 11:00:56  -117.097135  -3.45  -2.24
iter:  16 11:01:42  -117.050015  -3.62  -2.59
iter:  17 11:02:29  -117.036364c -4.22  -2.82
iter:  18 11:03:16  -117.028677c -4.01  -2.93
iter:  19 11:04:03  -117.027853c -4.64  -3.10
iter:  20 11:04:49  -117.027512c -4.68  -3.15
iter:  21 11:05:36  -117.025762c -5.09  -3.35
iter:  22 11:06:22  -117.026709c -5.35  -3.49
iter:  23 11:07:09  -117.025993c -5.86  -3.61
iter:  24 11:07:56  -117.025385c -6.11  -3.78
iter:  25 11:08:43  -117.025725c -6.17  -3.84
iter:  26 11:09:30  -117.025576c -6.28  -3.95
iter:  27 11:10:17  -117.025825c -6.46  -4.01c
iter:  28 11:11:03  -117.025512c -7.05  -4.12c
iter:  29 11:11:50  -117.025688c -6.73  -4.09c
iter:  30 11:12:37  -117.025997c -6.77  -4.22c
iter:  31 11:13:24  -117.025652c -7.35  -4.15c
iter:  32 11:14:10  -117.025735c -7.16  -4.42c
iter:  33 11:14:57  -117.025653c -7.31  -4.53c
iter:  34 11:15:44  -117.025765c -7.64c -4.66c

Converged after 34 iterations.

Dipole moment: (-3.903808, -0.269813, 0.072315) |e|*Ang

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

Kinetic:       -182.228788
Potential:      +12.918111
External:        +0.000000
XC:             +56.227893
Entropy (-ST):   -2.172348
Local:           -2.856807
--------------------------
Free energy:   -118.111939
Extrapolated:  -117.025765

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37966    1.50762
  0   304     -0.33851    1.33972
  0   305     -0.32700    1.28784
  0   306     -0.29013    1.11137

  1   303     -0.32471    1.27732
  1   304     -0.30045    1.16204
  1   305     -0.28873    1.10446
  1   306     -0.25903    0.95636


Fermi level: -0.26776

No gap

Forces in eV/Ang:
  0 Pd    0.11347   -0.25868   -0.15831
  1 Au    0.00071   -0.02452   -0.64116
  2 Au    0.17164    0.34399    0.04679
  3 Pd   -0.00008   -0.43278   -0.19365
  4 Au    0.17576   -0.33902    0.19253
  5 Pd    0.13326    0.28796    0.16297
  6 Au   -0.03150    0.12505    0.29129
  7 Pd    0.13253   -0.13592    0.46101
  8 Pd   -0.01788   -0.12539   -0.07678
  9 Pd    0.11581   -0.11774    0.08681
 10 Pd   -0.00444    0.26619    0.02024
 11 Pd   -0.00191    0.00771    0.26416
 12 Pd    0.11652   -0.22549   -0.16977
 13 Pd    0.00100    0.42760    0.02988
 14 Pd    0.01764    0.26004    0.02685
 15 Pd    0.00098   -0.30610   -0.00817
 16 Pd   -0.04643   -0.05922    0.15661
 17 Pd    0.12676    0.14321   -0.01261
 18 Pd   -0.10839    0.10461    0.08212
 19 Pd   -0.00919    0.13482   -0.03331
 20 Au   -0.00119    0.00594   -0.57513
 21 Pd   -0.11243   -0.25203   -0.16188
 22 Au   -0.00264    0.17269   -0.83221
 23 Au   -0.17659    0.34080    0.07713
 24 Au    0.00094   -0.59529   -0.31095
 25 Au   -0.17459   -0.16059    0.36883
 26 Pd   -0.13326    0.39569    0.31352
 27 Pd    0.04675    0.06451    0.21771
 28 Pd   -0.12703   -0.13296    0.37698
 29 Pd    0.01725    0.01593   -0.20492
 30 Pd   -0.13355   -0.00906   -0.12125
 31 Pd    0.00540    0.26178    0.01634
 32 Pd    0.00255   -0.14053    0.11180
 33 Pd   -0.11832   -0.22990   -0.15388
 34 Pd    0.00083    0.42611    0.06965
 35 Pd   -0.01981    0.11863    0.16299
 36 Pd    0.00029   -0.42945    0.12569
 37 Pd    0.04571   -0.06498    0.14346
 38 Pd   -0.12533    0.13229    0.20795
 39 Pd    0.12140   -0.01244   -0.04689
 40 Pd    0.00838    0.01659   -0.24205

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.999556   -0.025868    9.984169    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993728    2.002996    9.935884    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.005373    2.039846   12.010126    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993649   -0.043278   11.986083    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.005785   -0.033902   14.030148    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006982    2.034243   14.027192    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985059    2.017952   16.045471    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006909   -0.013592   16.062443    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986421   -0.012539   18.014111    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.005237    1.993674   18.030471    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987766    4.037514   10.002024    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993466    6.017113   10.026416    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999862    5.993793   11.988471    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993756    4.053655   12.008435    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989974    4.036899   14.013580    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993755    5.985732   14.010078    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983566    6.010420   16.032003    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006332    4.025216   16.015081    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.977370    4.021355   18.030001    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992738    6.029824   18.018458    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993538    4.011489   19.969724    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.987861   -0.025203    9.983812    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982497    2.022716    9.916779    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.981445    2.039528   12.013160    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982856   -0.059529   11.974353    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981645   -0.016059   14.047777    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.969436    2.045017   14.042247    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003779    2.011898   16.038113    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970059   -0.013296   16.054040    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.000829    0.001593   18.001298    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.969407    2.004541   18.009664    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999644    4.037073   10.001634    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983017    6.002289   10.011180    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987272    5.993352   11.990059    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982845    4.053506   12.012413    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997122    4.022758   14.027194    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982791    5.973397   14.023464    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003675    6.009844   16.030688    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970228    4.024124   16.037137    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.011244    4.009651   18.017100    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983600    6.018001   17.997584    ( 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 11:16:49  -138.786337  -1.15
iter:   2 11:17:34  -242.986202  -0.57  -1.55
iter:   3 11:18:18  -129.607508  -1.34  -1.14
iter:   4 11:19:03  -119.037321  -1.79  -1.78
iter:   5 11:19:48  -117.883639  -2.43  -2.13
iter:   6 11:20:33  -118.334031  -2.62  -2.30
iter:   7 11:21:18  -117.442490  -3.05  -2.17
iter:   8 11:22:02  -117.371478  -3.72  -2.56
iter:   9 11:22:49  -117.340278c -3.46  -2.68
iter:  10 11:23:36  -117.336545c -4.10  -2.86
iter:  11 11:24:21  -117.333354c -4.61  -2.92
iter:  12 11:25:06  -117.334903c -4.32  -2.99
iter:  13 11:25:52  -117.328242c -4.61  -2.99
iter:  14 11:26:39  -117.327826c -5.07  -3.28
iter:  15 11:27:25  -117.326740c -4.94  -3.31
iter:  16 11:28:11  -117.326907c -5.12  -3.51
iter:  17 11:28:57  -117.326306c -5.59  -3.65
iter:  18 11:29:43  -117.326824c -5.58  -3.66
iter:  19 11:30:28  -117.326057c -6.15  -3.84
iter:  20 11:31:14  -117.326548c -6.21  -3.95
iter:  21 11:31:58  -117.326189c -6.28  -4.01c
iter:  22 11:32:44  -117.326162c -6.70  -4.23c
iter:  23 11:33:30  -117.326270c -6.74  -4.30c
iter:  24 11:34:15  -117.326086c -7.08  -4.40c
iter:  25 11:35:00  -117.326359c -7.24  -4.41c
iter:  26 11:35:46  -117.326210c -7.34  -4.45c
iter:  27 11:36:33  -117.326303c -7.23  -4.57c
iter:  28 11:37:17  -117.326310c -7.61c -4.60c

Converged after 28 iterations.

Dipole moment: (-4.772494, 10.694997, 0.085918) |e|*Ang

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

Kinetic:       -191.087994
Potential:      +20.556460
External:        +0.000000
XC:             +57.181102
Entropy (-ST):   -2.190014
Local:           -2.880872
--------------------------
Free energy:   -118.421317
Extrapolated:  -117.326310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36908    1.44716
  0   304     -0.34767    1.35755
  0   305     -0.32667    1.26278
  0   306     -0.29581    1.11428

  1   303     -0.32529    1.25636
  1   304     -0.30061    1.13791
  1   305     -0.28402    1.05578
  1   306     -0.25962    0.93394


Fermi level: -0.27285

No gap

Forces in eV/Ang:
  0 Pd    0.03666   -0.04123   -0.06601
  1 Au    0.00488    0.00630   -0.27620
  2 Au   -0.08029   -0.08618   -0.03996
  3 Pd    0.02164    0.04430   -0.01634
  4 Au   -0.02651    0.06218    0.03351
  5 Pd   -0.03355    0.01989    0.12131
  6 Au    0.04229    0.01302    0.01956
  7 Pd   -0.03283   -0.01958    0.14602
  8 Pd   -0.02396   -0.06896    0.02520
  9 Pd    0.05589   -0.08425    0.03915
 10 Pd    0.01066    0.08967   -0.06607
 11 Pd    0.00198   -0.02868   -0.04682
 12 Pd    0.02099   -0.02171    0.00460
 13 Pd    0.01082    0.00512   -0.08606
 14 Pd    0.01076    0.03159    0.13985
 15 Pd    0.03455   -0.06418    0.11118
 16 Pd    0.01749   -0.04961    0.09441
 17 Pd    0.01029    0.04773    0.12917
 18 Pd   -0.10032    0.06974    0.04666
 19 Pd    0.00785    0.06984    0.02603
 20 Au    0.01300    0.02115   -0.33848
 21 Pd   -0.03584   -0.03616   -0.06238
 22 Au   -0.00577    0.03373   -0.22459
 23 Au    0.08385   -0.08454   -0.11294
 24 Au   -0.02359    0.18254    0.03610
 25 Au    0.03939   -0.00158   -0.04056
 26 Pd    0.01648   -0.04443    0.00648
 27 Pd   -0.02266    0.03754    0.08230
 28 Pd    0.02970   -0.01803   -0.00333
 29 Pd    0.02480   -0.00746    0.01926
 30 Pd   -0.07502    0.00864    0.02213
 31 Pd   -0.01021    0.08588   -0.06293
 32 Pd   -0.00127   -0.14731   -0.14304
 33 Pd   -0.02068   -0.00949    0.06848
 34 Pd   -0.01259   -0.03870   -0.05274
 35 Pd   -0.00669    0.06255    0.12353
 36 Pd   -0.03232   -0.02494    0.10262
 37 Pd   -0.01902   -0.05343    0.09295
 38 Pd   -0.00920    0.03231    0.15038
 39 Pd    0.09008    0.01812    0.01880
 40 Pd   -0.00344   -0.01057   -0.00508

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005280   -0.034103    9.974495    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.994292    2.003375    9.895695    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.998604    2.034774   12.006227    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996107   -0.044183   11.981567    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.005185   -0.031488   14.036598    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.004998    2.040456   14.043215    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.989433    2.021148   16.051692    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004997   -0.017683   16.085364    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.983452   -0.022097   18.015921    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.013178    1.982483   18.036111    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988917    4.051357    9.994793    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993665    6.013960   10.024721    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003846    5.988231   11.986663    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995000    4.060105   11.999064    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991439    4.044058   14.029842    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.997695    5.974238   14.022601    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984917    6.003969   16.044882    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009242    4.032606   16.029588    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.964481    4.030717   18.036431    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993504    6.039612   18.020959    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994998    4.013974   19.923363    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.982244   -0.032771    9.974501    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.981805    2.028920    9.879833    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.988551    2.034597   12.001384    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.980188   -0.046953   11.974188    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.983726   -0.018442   14.048230    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.969480    2.045398   14.047286    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001846    2.017050   16.050453    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971690   -0.017170   16.058836    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.003884    0.000964   18.000674    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.959049    2.005398   18.010515    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998557    4.050425    9.994706    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982907    5.983620    9.996459    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.983298    5.989119   11.995730    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981425    4.054955   12.007375    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996090    4.031495   14.043469    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.979122    5.964669   14.036852    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002141    6.002879   16.043220    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.967463    4.029612   16.057081    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.023147    4.011540   18.018593    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983325    6.017027   17.993685    ( 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 11:38:26  -125.883870  -1.93
iter:   2 11:39:12  -182.270694  -1.03  -1.76
iter:   3 11:39:58  -123.527997  -1.70  -1.33
iter:   4 11:40:45  -117.852243  -2.17  -1.96
iter:   5 11:41:31  -117.497609  -2.97  -2.46
iter:   6 11:42:17  -117.454944  -3.34  -2.66
iter:   7 11:43:04  -117.407039c -3.93  -2.73
iter:   8 11:43:50  -117.395763c -4.38  -2.90
iter:   9 11:44:37  -117.387791c -4.32  -2.98
iter:  10 11:45:23  -117.383479c -4.62  -3.15
iter:  11 11:46:10  -117.381685c -5.21  -3.28
iter:  12 11:46:57  -117.378909c -4.95  -3.39
iter:  13 11:47:44  -117.382906c -5.63  -3.66
iter:  14 11:48:33  -117.378683c -5.47  -3.46
iter:  15 11:49:15  -117.378266c -5.65  -3.58
iter:  16 11:49:57  -117.378353c -6.09  -3.90
iter:  17 11:50:39  -117.378421c -6.36  -4.10c
iter:  18 11:51:20  -117.378447c -6.71  -4.21c
iter:  19 11:52:03  -117.378489c -6.75  -4.30c
iter:  20 11:52:45  -117.378475c -7.01  -4.46c
iter:  21 11:53:27  -117.378729c -7.19  -4.59c
iter:  22 11:54:09  -117.378499c -7.53c -4.38c

Converged after 22 iterations.

Dipole moment: (-4.877727, 11.710265, 0.090935) |e|*Ang

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

Kinetic:       -194.180653
Potential:      +23.067431
External:        +0.000000
XC:             +57.715801
Entropy (-ST):   -2.193228
Local:           -2.884465
--------------------------
Free energy:   -118.475113
Extrapolated:  -117.378499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36917    1.43719
  0   304     -0.34793    1.34745
  0   305     -0.32292    1.23311
  0   306     -0.29816    1.11320

  1   303     -0.32453    1.24073
  1   304     -0.30323    1.13814
  1   305     -0.27754    1.01059
  1   306     -0.26219    0.93392


Fermi level: -0.27542

No gap

Forces in eV/Ang:
  0 Pd   -0.00675   -0.01422   -0.01278
  1 Au   -0.00936    0.02127   -0.10419
  2 Au    0.01838    0.00026   -0.08482
  3 Pd   -0.00535    0.08647    0.01585
  4 Au    0.01399   -0.01050    0.00961
  5 Pd    0.01971    0.00216   -0.00404
  6 Au   -0.00300    0.00644    0.06472
  7 Pd   -0.00709   -0.00026   -0.02716
  8 Pd   -0.04782   -0.01308    0.04797
  9 Pd    0.00634   -0.06875    0.00980
 10 Pd    0.02033   -0.01203   -0.04113
 11 Pd    0.01068   -0.00141   -0.06748
 12 Pd   -0.05098    0.05916    0.05814
 13 Pd    0.00098   -0.14777   -0.03218
 14 Pd   -0.01080   -0.04369    0.03244
 15 Pd   -0.01085    0.05391    0.06453
 16 Pd    0.01734    0.01820    0.01709
 17 Pd   -0.02043   -0.01621    0.15761
 18 Pd   -0.08688    0.00421    0.01967
 19 Pd    0.01423    0.06312    0.04097
 20 Au    0.01656    0.01801   -0.12992
 21 Pd    0.00512   -0.02858   -0.02642
 22 Au    0.00877    0.01862   -0.11611
 23 Au   -0.02638    0.00801   -0.07884
 24 Au    0.01368    0.01536   -0.06164
 25 Au   -0.02229    0.02355    0.02111
 26 Pd   -0.00439    0.01175    0.02468
 27 Pd   -0.01011   -0.01955   -0.01319
 28 Pd    0.01745    0.01825   -0.03713
 29 Pd    0.04819   -0.01826    0.05610
 30 Pd   -0.00784   -0.02051    0.03472
 31 Pd   -0.02067    0.01009   -0.04484
 32 Pd   -0.00849   -0.00748   -0.03644
 33 Pd    0.05023    0.04232    0.03982
 34 Pd   -0.00050   -0.07231   -0.01368
 35 Pd    0.00976   -0.07349    0.00855
 36 Pd    0.01264    0.04311    0.01848
 37 Pd   -0.01679    0.04913    0.04551
 38 Pd    0.02711   -0.05044    0.03084
 39 Pd    0.06783    0.01647    0.04342
 40 Pd   -0.01488    0.02911    0.07617

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.007114   -0.040439    9.968326    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993254    2.006242    9.863303    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999395    2.034661   11.993635    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996317   -0.035160   11.980996    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.007733   -0.033724   14.041304    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007574    2.044564   14.049549    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.990518    2.023856   16.064199    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004007   -0.019957   16.092730    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.975836   -0.028095   18.022635    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.017615    1.968451   18.039994    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.992051    4.056329    9.986662    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995161    6.012622   10.016397    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999117    5.992903   11.992900    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995606    4.044934   11.991375    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990635    4.042237   14.040455    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.997732    5.975558   14.035924    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987511    6.003671   16.052829    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.008252    4.033955   16.056103    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.947430    4.035345   18.041911    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995652    6.052448   18.027220    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.997760    4.017354   19.885538    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.980237   -0.040745    9.966622    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982705    2.034637    9.846088    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.986791    2.035558   11.986780    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.981020   -0.043209   11.964274    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.980630   -0.017009   14.053120    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968225    2.049145   14.054099    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.000003    2.016703   16.054455    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.973991   -0.016867   16.057603    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.011579   -0.001638   18.006903    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.953410    2.002927   18.014865    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.995406    4.058152    9.986173    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981742    5.974860    9.986603    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987922    5.992013   12.002412    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.980827    4.048000   12.004002    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996906    4.025553   14.051585    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.979433    5.964952   14.045018    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999548    6.006502   16.054775    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969409    4.025603   16.069795    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.037342    4.014394   18.024733    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.981270    6.020645   18.001179    ( 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 11:55:10  -122.975916  -2.13
iter:   2 11:55:48  -165.763884  -1.21  -1.86
iter:   3 11:56:28  -121.913795  -1.85  -1.40
iter:   4 11:57:07  -117.694155  -2.32  -2.02
iter:   5 11:57:46  -117.476050  -3.16  -2.56
iter:   6 11:58:39  -117.446820c -3.53  -2.77
iter:   7 11:59:35  -117.418360c -4.34  -2.87
iter:   8 12:00:30  -117.421335c -4.40  -3.07
iter:   9 12:01:24  -117.411103c -4.53  -3.02
iter:  10 12:02:18  -117.407783c -4.94  -3.25
iter:  11 12:03:10  -117.405651c -5.33  -3.39
iter:  12 12:03:55  -117.404290c -5.21  -3.59
iter:  13 12:04:40  -117.407557c -5.59  -3.67
iter:  14 12:05:24  -117.404024c -5.61  -3.58
iter:  15 12:06:09  -117.403951c -5.97  -3.61
iter:  16 12:06:55  -117.404183c -6.10  -3.97
iter:  17 12:07:40  -117.404383c -6.66  -4.21c
iter:  18 12:08:25  -117.404251c -6.69  -4.23c
iter:  19 12:09:11  -117.403982c -6.77  -4.39c
iter:  20 12:09:57  -117.404152c -7.25  -4.52c
iter:  21 12:10:43  -117.404025c -7.42c -4.63c

Converged after 21 iterations.

Dipole moment: (-4.799962, 12.296151, 0.092816) |e|*Ang

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

Kinetic:       -197.894355
Potential:      +26.148634
External:        +0.000000
XC:             +58.316430
Entropy (-ST):   -2.192428
Local:           -2.878520
--------------------------
Free energy:   -118.500239
Extrapolated:  -117.404025

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37396    1.43843
  0   304     -0.35084    1.34052
  0   305     -0.32409    1.21740
  0   306     -0.30321    1.11598

  1   303     -0.32872    1.23934
  1   304     -0.30519    1.12574
  1   305     -0.27639    0.98242
  1   306     -0.26720    0.93657


Fermi level: -0.27991

No gap

Forces in eV/Ang:
  0 Pd   -0.00684   -0.00176   -0.00935
  1 Au   -0.00334   -0.00663   -0.04042
  2 Au   -0.00189   -0.01073   -0.04186
  3 Pd   -0.00345    0.03834   -0.00623
  4 Au   -0.00517    0.05555   -0.02264
  5 Pd   -0.01593    0.00041   -0.01667
  6 Au    0.00525   -0.03838    0.02167
  7 Pd   -0.01092    0.03367   -0.04231
  8 Pd   -0.03911    0.01479    0.05216
  9 Pd   -0.00200   -0.06968    0.00457
 10 Pd    0.01155   -0.00734   -0.01848
 11 Pd    0.00010    0.00468    0.00648
 12 Pd    0.00880   -0.00779    0.02869
 13 Pd   -0.01177   -0.00998    0.01491
 14 Pd    0.01552   -0.04276   -0.02162
 15 Pd    0.00230   -0.01887   -0.01850
 16 Pd   -0.01189    0.01684    0.00755
 17 Pd   -0.00690   -0.02497    0.07875
 18 Pd   -0.06524   -0.00647    0.02923
 19 Pd    0.00175    0.07413    0.03446
 20 Au    0.00502    0.00467    0.03386
 21 Pd    0.00879   -0.00457   -0.01392
 22 Au    0.00137    0.00133   -0.03229
 23 Au    0.00691   -0.02118   -0.05343
 24 Au   -0.00086    0.03289   -0.03378
 25 Au    0.01012    0.03798   -0.02855
 26 Pd    0.01441   -0.02671   -0.03102
 27 Pd   -0.00513   -0.02670   -0.00165
 28 Pd    0.01037    0.02137   -0.02732
 29 Pd    0.04016   -0.00075    0.06160
 30 Pd    0.00775   -0.04182    0.05362
 31 Pd   -0.01114   -0.00484   -0.03086
 32 Pd   -0.00031    0.01986    0.00037
 33 Pd   -0.00499    0.00163    0.02706
 34 Pd    0.00840   -0.04151   -0.00781
 35 Pd   -0.01318   -0.02218   -0.01030
 36 Pd   -0.00415    0.02087   -0.01230
 37 Pd    0.01978    0.01518   -0.00647
 38 Pd    0.00010   -0.00233   -0.03235
 39 Pd    0.06241    0.00188    0.02428
 40 Pd   -0.01029    0.03958    0.07560

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.007596   -0.044205    9.963614    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992491    2.006309    9.841194    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999056    2.033284   11.983168    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996159   -0.027642   11.979110    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.008178   -0.027214   14.040819    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006316    2.047222   14.051363    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.992000    2.020042   16.072724    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.002212   -0.016755   16.092616    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.967444   -0.029329   18.032222    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.019899    1.952581   18.042709    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.994845    4.058940    9.980592    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995711    6.012503   10.014743    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999320    5.992453   11.998529    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994313    4.039760   11.989887    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.992687    4.036903   14.042831    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.998461    5.971658   14.039228    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986811    6.005137   16.058229    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.007489    4.031983   16.077643    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.930975    4.037198   18.048665    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996700    6.068411   18.034352    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.999559    4.019435   19.871336    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.979978   -0.045389    9.960714    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.983133    2.037761    9.824595    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.987513    2.033116   11.973276    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.980923   -0.037231   11.955544    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.980831   -0.011800   14.051615    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.969535    2.047543   14.053275    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998548    2.013527   16.057273    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.976147   -0.014447   16.054598    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.020151   -0.002677   18.017138    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.951229    1.996348   18.023653    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.992672    4.062008    9.978273    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981289    5.972423    9.981969    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988207    5.992374   12.008753    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981641    4.040803   12.001377    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995222    4.021528   14.054925    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.978597    5.966238   14.047736    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001321    6.009036   16.059424    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969580    4.024696   16.072133    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.052341    4.015810   18.030284    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.979122    6.027315   18.013391    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:11:54  -118.645972  -2.52
iter:   2 12:12:40  -131.938745  -1.86  -2.17
iter:   3 12:13:26  -118.309196  -2.33  -1.69
iter:   4 12:14:12  -117.450489  -2.95  -2.31
iter:   5 12:14:57  -117.431799  -3.73  -2.97
iter:   6 12:15:44  -117.425442c -4.43  -3.06
iter:   7 12:16:30  -117.420480c -4.96  -3.14
iter:   8 12:17:15  -117.418316c -4.73  -3.31
iter:   9 12:18:00  -117.417326c -5.16  -3.49
iter:  10 12:18:46  -117.416301c -5.76  -3.62
iter:  11 12:19:31  -117.416437c -5.72  -3.73
iter:  12 12:20:17  -117.415885c -6.02  -3.89
iter:  13 12:21:02  -117.416584c -6.10  -3.94
iter:  14 12:21:46  -117.415601c -6.46  -4.08c
iter:  15 12:22:31  -117.415744c -6.48  -3.96
iter:  16 12:23:18  -117.415945c -6.79  -4.38c
iter:  17 12:24:03  -117.415813c -7.32  -4.48c
iter:  18 12:24:49  -117.415916c -7.39  -4.55c
iter:  19 12:25:35  -117.415821c -7.27  -4.62c
iter:  20 12:26:21  -117.415937c -7.76c -4.79c

Converged after 20 iterations.

Dipole moment: (-4.605206, 11.378854, 0.089698) |e|*Ang

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

Kinetic:       -201.288363
Potential:      +28.961024
External:        +0.000000
XC:             +58.892442
Entropy (-ST):   -2.188703
Local:           -2.886688
--------------------------
Free energy:   -118.510289
Extrapolated:  -117.415937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38022    1.44371
  0   304     -0.35619    1.34228
  0   305     -0.32716    1.20844
  0   306     -0.30876    1.11898

  1   303     -0.33461    1.24374
  1   304     -0.30884    1.11933
  1   305     -0.28001    0.97575
  1   306     -0.27072    0.92943


Fermi level: -0.28486

No gap

Forces in eV/Ang:
  0 Pd   -0.00332    0.00136   -0.00321
  1 Au    0.00017   -0.00938    0.00507
  2 Au    0.00605    0.00067   -0.03309
  3 Pd   -0.00241   -0.00045   -0.01154
  4 Au   -0.00341    0.01006   -0.03334
  5 Pd   -0.00429    0.00750   -0.02464
  6 Au   -0.01803   -0.00008    0.01390
  7 Pd    0.01094   -0.00463   -0.03198
  8 Pd   -0.02017    0.01850    0.03792
  9 Pd   -0.00091   -0.01159    0.03566
 10 Pd    0.00546   -0.00757   -0.00091
 11 Pd   -0.00238    0.00804    0.03855
 12 Pd    0.00197   -0.00600    0.00531
 13 Pd    0.00538    0.00922    0.00711
 14 Pd    0.00493   -0.02313   -0.00624
 15 Pd   -0.00517   -0.00315   -0.00635
 16 Pd   -0.00992    0.01251   -0.00522
 17 Pd   -0.00225   -0.00563    0.02892
 18 Pd   -0.01033   -0.01143    0.02480
 19 Pd   -0.00081    0.03018    0.01633
 20 Au   -0.00022   -0.00784    0.04005
 21 Pd    0.00348    0.00130   -0.00719
 22 Au    0.00070    0.00081    0.00286
 23 Au   -0.00697    0.00740   -0.02326
 24 Au    0.00391   -0.00845   -0.01109
 25 Au    0.00238    0.01208   -0.02892
 26 Pd    0.00683   -0.00977   -0.03191
 27 Pd    0.01551   -0.00882    0.01321
 28 Pd   -0.00727    0.00252    0.00167
 29 Pd    0.01655    0.00060    0.02764
 30 Pd    0.01632   -0.02848    0.03134
 31 Pd   -0.00691   -0.01159   -0.00081
 32 Pd    0.00268    0.02182    0.03883
 33 Pd   -0.00369   -0.01079   -0.00572
 34 Pd   -0.00176    0.00109   -0.00668
 35 Pd   -0.00856   -0.01772   -0.01279
 36 Pd    0.00901    0.00774   -0.03771
 37 Pd    0.00650    0.01146   -0.01442
 38 Pd    0.00242   -0.00154   -0.03579
 39 Pd    0.00916   -0.00615    0.01513
 40 Pd   -0.00457    0.03020    0.03382

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    12.464    12.464   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     67.795    67.795   1.1% |
Hamiltonian:                                10.593     0.056   0.0% |
 Atomic:                                     1.987     0.900   0.0% |
  XC Correction:                             1.088     1.088   0.0% |
 Calculate atomic Hamiltonians:              5.309     5.309   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.041     0.041   0.0% |
 XC 3D grid:                                 3.197     3.197   0.1% |
LCAO initialization:                        90.414     0.540   0.0% |
 LCAO eigensolver:                           8.888     0.003   0.0% |
  Calculate projections:                     0.087     0.087   0.0% |
  DenseAtomicCorrection:                     0.040     0.040   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.788     0.788   0.0% |
  Potential matrix:                          7.908     7.908   0.1% |
  Sum over cells:                            0.052     0.052   0.0% |
 LCAO to grid:                              79.065    79.065   1.3% ||
 Set positions (LCAO WFS):                   1.920     0.390   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.066     1.066   0.0% |
  ST tci:                                    0.355     0.355   0.0% |
  mktci:                                     0.107     0.107   0.0% |
PWDescriptor:                                0.754     0.754   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                5744.894   156.737   2.6% ||
 Davidson:                                4926.372  1044.087  17.5% |------|
  Apply H:                                 435.417   426.053   7.1% |--|
   HMM T:                                    9.364     9.364   0.2% |
  Subspace diag:                           816.076     0.034   0.0% |
   calc_h_matrix:                          571.005   144.303   2.4% ||
    Apply H:                               426.703   417.122   7.0% |--|
     HMM T:                                  9.581     9.581   0.2% |
   diagonalize:                             16.474    16.474   0.3% |
   rotate_psi:                             228.562   228.562   3.8% |-|
  calc. matrices:                         1759.737   892.021  15.0% |-----|
   Apply H:                                867.716   848.984  14.2% |-----|
    HMM T:                                  18.732    18.732   0.3% |
  diagonalize:                             423.948   423.948   7.1% |--|
  rotate_psi:                              447.107   447.107   7.5% |--|
 Density:                                  395.553     0.007   0.0% |
  Atomic density matrices:                   1.545     1.545   0.0% |
  Mix:                                     152.303   152.303   2.6% ||
  Multipole moments:                         0.124     0.124   0.0% |
  Pseudo density:                          241.574   241.568   4.1% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              248.326     1.358   0.0% |
  Atomic:                                   48.697    22.998   0.4% |
   XC Correction:                           25.699    25.699   0.4% |
  Calculate atomic Hamiltonians:           122.323   122.323   2.1% ||
  Communicate:                               0.032     0.032   0.0% |
  Poisson:                                   0.871     0.871   0.0% |
  XC 3D grid:                               75.045    75.045   1.3% ||
 Orthonormalize:                            17.907     0.002   0.0% |
  calc_s_matrix:                             2.932     2.932   0.0% |
  inverse-cholesky:                          0.261     0.261   0.0% |
  projections:                              10.079    10.079   0.2% |
  rotate_psi_s:                              4.633     4.633   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.493    33.493   0.6% |
-------------------------------------------------------------------
Total:                                              5960.434 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 12:26:35 2023
