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

User:   lacmarco@node505.cluster
Date:   Mon Mar 27 10:27:11 2023
Arch:   x86_64
Pid:    34833
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.62 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 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 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 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 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 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 Au     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 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 10:29:31  -152.856866
iter:   2 10:30:21  -142.817144  -1.28  -1.20
iter:   3 10:31:12  -144.983204  -1.47  -1.27
iter:   4 10:32:03  -165.860925  -0.96  -1.27
iter:   5 10:32:54  -144.721828  -0.56  -1.25
iter:   6 10:33:44  -128.298903  -1.73  -1.65
iter:   7 10:34:34  -119.979423  -1.50  -1.76
iter:   8 10:35:26  -120.247021  -2.39  -1.81
iter:   9 10:36:17  -119.663841  -2.16  -1.90
iter:  10 10:37:07  -118.230483  -2.70  -2.00
iter:  11 10:37:57  -118.041541  -2.70  -2.14
iter:  12 10:38:49  -118.087943c -3.05  -2.23
iter:  13 10:39:40  -117.817795c -2.97  -2.23
iter:  14 10:40:33  -117.787943c -3.21  -2.32
iter:  15 10:41:25  -118.049771c -3.41  -2.37
iter:  16 10:42:16  -117.750557c -3.53  -2.27
iter:  17 10:43:09  -117.736016  -3.70  -2.46
iter:  18 10:44:01  -117.760578c -3.72  -2.52
iter:  19 10:44:52  -117.725770c -3.62  -2.64
iter:  20 10:45:44  -117.714114c -4.13  -2.79
iter:  21 10:46:37  -117.729696c -4.35  -3.15
iter:  22 10:47:29  -117.709054c -4.75  -2.99
iter:  23 10:48:20  -117.707631c -5.10  -3.35
iter:  24 10:49:11  -117.706191c -4.81  -3.46
iter:  25 10:50:04  -117.706223c -5.50  -3.72
iter:  26 10:50:55  -117.706202c -6.27  -3.79
iter:  27 10:51:46  -117.706391c -6.12  -3.86
iter:  28 10:52:39  -117.706403c -6.62  -3.77
iter:  29 10:53:31  -117.706430c -6.83  -3.93
iter:  30 10:54:22  -117.706669c -6.27  -4.03c
iter:  31 10:55:13  -117.706704c -6.95  -4.18c
iter:  32 10:56:06  -117.706541c -6.66  -4.25c
iter:  33 10:57:00  -117.706597c -7.30  -4.40c
iter:  34 10:57:52  -117.706578c -7.64c -4.40c

Converged after 34 iterations.

Dipole moment: (-3.827419, -0.018179, 0.059587) |e|*Ang

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

Kinetic:       -190.145483
Potential:      +16.258457
External:        +0.000000
XC:             +60.380896
Entropy (-ST):   -2.274506
Local:           -3.063195
--------------------------
Free energy:   -118.843831
Extrapolated:  -117.706578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33162    1.36971
  0   307     -0.28761    1.16646
  0   308     -0.26129    1.03640
  0   309     -0.24813    0.97063

  1   306     -0.26935    1.07656
  1   307     -0.26208    1.04036
  1   308     -0.25510    1.00545
  1   309     -0.24812    0.97057


Fermi level: -0.25401

No gap

Forces in eV/Ang:
  0 Pd   -0.11918   -0.00331    0.12372
  1 Pd    0.07398   -0.08679   -0.03844
  2 Pd   -0.24275   -0.17598    0.02432
  3 Au    0.01353   -0.00583   -0.12297
  4 Pd    0.01363    0.00739    0.01305
  5 Pd   -0.00533   -0.11754    0.13598
  6 Au   -0.03287   -0.22746   -0.09026
  7 Pd    0.12988   -0.13237    0.22205
  8 Pd   -0.03510   -0.13253   -0.13420
  9 Pd    0.22319   -0.21556    0.08330
 10 Au   -0.18304    0.00559   -0.45668
 11 Pd    0.06381    0.08354   -0.06326
 12 Pd   -0.11888    0.17726   -0.09426
 13 Au    0.05736    0.00403   -0.14859
 14 Pd    0.03304   -0.00959   -0.01298
 15 Pd   -0.15379    0.12813    0.28137
 16 Pd    0.08456    0.18752    0.04012
 17 Pd    0.17953    0.12592    0.01274
 18 Au   -0.29678    0.16713    0.57050
 19 Pd    0.09535    0.21730   -0.02512
 20 Au    0.11218    0.00253   -0.46747
 21 Pd    0.11330    0.00553    0.10310
 22 Pd   -0.08412   -0.07861    0.18382
 23 Pd    0.24241   -0.14345   -0.19989
 24 Pd   -0.01113    0.11338   -0.19890
 25 Pd   -0.01231    0.14797    0.12376
 26 Pd    0.01052   -0.13210   -0.14636
 27 Pd    0.04427   -0.16090    0.17200
 28 Pd   -0.12801   -0.01221    0.18839
 29 Pd    0.02530    0.00663   -0.24174
 30 Pd   -0.22624   -0.12175   -0.07423
 31 Pd    0.12760   -0.00324    0.08441
 32 Pd   -0.08394    0.07978    0.15745
 33 Pd    0.13625    0.13579   -0.31619
 34 Pd   -0.04118   -0.11054   -0.20989
 35 Au    0.00241   -0.17692    0.17735
 36 Au    0.18347    0.17367   -0.00516
 37 Pd   -0.07076    0.16520    0.28950
 38 Pd   -0.15074    0.00467    0.31819
 39 Pd    0.13453   -0.01467   -0.01697
 40 Pd   -0.09410    0.12256   -0.17839

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.976291   -0.000331   10.012372    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001055    1.996768    9.996156    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.963934    1.987849   12.007880    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.995010   -0.000583   11.993150    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989573    0.000739   14.012200    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993123    1.993694   14.024493    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.984922    1.982702   16.007316    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006645   -0.013237   16.038547    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.984699   -0.013253   18.008369    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.015976    1.983892   18.030120    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.969906    4.011454    9.954332    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000038    6.024696    9.993674    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976321    6.034069   11.996021    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.999392    4.011298   11.990588    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991514    4.009935   14.009597    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978277    6.029155   14.039031    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.996665    6.035094   16.020354    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.011609    4.023487   16.017616    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.958531    4.027607   18.078840    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.003192    6.038072   18.019278    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.004875    4.011148   19.980490    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.010433    0.000553   10.010310    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974350    1.997586   10.018382    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.023345    1.991102   11.985458    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981649    0.011338   11.985558    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997873    0.014797   14.023270    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983814    1.992238   13.996259    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003531    1.989358   16.033542    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.969960   -0.001221   16.035181    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001634    0.000663   17.997615    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.960138    1.993272   18.014366    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.011864    4.010571   10.008441    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974368    6.024320   10.015745    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012729    6.029921   11.973829    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.978644    3.999841   11.984458    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.999344    3.993203   14.028630    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.001109    6.033709   14.010379    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.992028    6.032862   16.045292    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.967688    4.011362   16.048161    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.012557    4.009428   18.020092    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.973352    6.028598   18.003951    ( 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 10:59:09  -122.439610  -1.60
iter:   2 10:59:58  -135.154124  -1.53  -1.90
iter:   3 11:00:50  -121.351957  -1.84  -1.64
iter:   4 11:01:40  -118.387947  -2.61  -2.00
iter:   5 11:02:32  -118.164164  -3.02  -2.38
iter:   6 11:03:22  -117.948122  -3.77  -2.41
iter:   7 11:04:14  -117.903689c -3.51  -2.70
iter:   8 11:05:08  -117.885243c -4.13  -2.81
iter:   9 11:06:04  -117.878771c -3.89  -2.96
iter:  10 11:07:00  -117.876155c -4.61  -3.13
iter:  11 11:07:56  -117.877537c -4.93  -3.23
iter:  12 11:08:52  -117.877209c -4.94  -3.24
iter:  13 11:09:48  -117.877060c -5.16  -3.25
iter:  14 11:10:44  -117.874811c -5.09  -3.35
iter:  15 11:11:40  -117.874510c -5.38  -3.53
iter:  16 11:12:35  -117.874339c -5.55  -3.77
iter:  17 11:13:30  -117.874087c -5.73  -3.90
iter:  18 11:14:25  -117.874376c -6.17  -4.04c
iter:  19 11:15:16  -117.873948c -6.57  -3.92
iter:  20 11:16:09  -117.874037c -6.90  -4.15c
iter:  21 11:17:01  -117.873925c -6.55  -4.21c
iter:  22 11:17:54  -117.873933c -7.00  -4.38c
iter:  23 11:18:48  -117.873952c -7.23  -4.49c
iter:  24 11:19:40  -117.873957c -7.16  -4.60c
iter:  25 11:20:33  -117.874036c -7.58c -4.64c

Converged after 25 iterations.

Dipole moment: (-3.745983, -0.007631, 0.061286) |e|*Ang

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

Kinetic:       -191.294548
Potential:      +17.044503
External:        +0.000000
XC:             +60.603186
Entropy (-ST):   -2.283003
Local:           -3.085676
--------------------------
Free energy:   -119.015538
Extrapolated:  -117.874036

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33335    1.36631
  0   307     -0.29070    1.16925
  0   308     -0.26423    1.03856
  0   309     -0.25118    0.97332

  1   306     -0.27392    1.08681
  1   307     -0.26544    1.04457
  1   308     -0.24956    0.96521
  1   309     -0.24388    0.93687


Fermi level: -0.25652

No gap

Forces in eV/Ang:
  0 Pd   -0.05769    0.00796   -0.01473
  1 Pd    0.00058   -0.02196   -0.02160
  2 Pd    0.01881    0.03985   -0.02585
  3 Au    0.03126    0.00301    0.03418
  4 Pd    0.03524    0.01051   -0.00932
  5 Pd    0.01535   -0.04052   -0.00078
  6 Au    0.01889    0.11360    0.13605
  7 Pd    0.02385    0.01156    0.07629
  8 Pd   -0.03345   -0.04871   -0.00742
  9 Pd    0.03022   -0.08992   -0.01311
 10 Au   -0.04467   -0.00673   -0.23008
 11 Pd   -0.00413    0.02170   -0.07739
 12 Pd    0.01107   -0.03990   -0.08029
 13 Au   -0.04873    0.00191   -0.03867
 14 Pd   -0.01146   -0.01385    0.01064
 15 Pd    0.03118    0.02433   -0.00541
 16 Pd   -0.00262   -0.04742    0.08367
 17 Pd   -0.08348   -0.01866    0.18383
 18 Au   -0.17683    0.00634    0.16609
 19 Pd    0.01840    0.09568    0.03899
 20 Au    0.13388    0.00740   -0.26951
 21 Pd    0.05040    0.01333   -0.07584
 22 Pd   -0.01980   -0.04239   -0.04081
 23 Pd   -0.01783   -0.02159   -0.00177
 24 Pd   -0.02707   -0.02324    0.00331
 25 Pd   -0.01393   -0.00524    0.00491
 26 Pd    0.00067   -0.01989    0.01288
 27 Pd    0.00113   -0.02674    0.03310
 28 Pd   -0.02920   -0.00994   -0.00103
 29 Pd    0.03017    0.00671    0.03573
 30 Pd   -0.07097   -0.08232    0.01744
 31 Pd    0.06211   -0.01314   -0.02065
 32 Pd   -0.02000    0.04512    0.00242
 33 Pd    0.02583    0.00093    0.07769
 34 Pd    0.01995    0.03401    0.01046
 35 Au    0.06980    0.05719   -0.01669
 36 Au   -0.07727   -0.03524    0.01308
 37 Pd    0.03829    0.00177   -0.01560
 38 Pd    0.04094    0.00630    0.08185
 39 Pd    0.09263   -0.00901    0.01694
 40 Pd   -0.05331    0.10487   -0.03450

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.967440    0.000544   10.012812    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002418    1.992674    9.992950    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.961888    1.989440   12.005274    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.998913   -0.000332   11.995004    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.993943    0.002102   14.011336    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994830    1.986884   14.026783    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.986562    1.992038   16.021687    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.011716   -0.014199   16.051380    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.980162   -0.021284   18.005148    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.023428    1.969573   18.030042    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.961463    4.010763    9.919357    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000671    6.028704    9.983493    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975537    6.032495   11.984956    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994683    4.011593   11.983452    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990749    4.008143   14.010617    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979239    6.034252   14.043325    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997838    6.032818   16.030867    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004965    4.023504   16.039393    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.932600    4.031278   18.108305    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.007019    6.053097   18.023409    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.022537    4.012060   19.940703    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.018327    0.002213   10.003224    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.970555    1.991239   10.016817    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.025499    1.986058   11.981750    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978280    0.010599   11.982462    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996024    0.016774   14.026014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.984076    1.987592   13.995206    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004439    1.983405   16.040436    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.964295   -0.002600   16.038360    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.005614    0.001566   17.997571    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.947855    1.981488   18.015111    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.021382    4.008973   10.007498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.970552    6.031008   10.018786    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.018144    6.032409   11.977400    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.980262    4.001893   11.982009    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.007571    3.996810   14.029779    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.995262    6.032620   14.011822    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.995278    6.035963   16.048533    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969848    4.012182   16.063331    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.025773    4.008114   18.021782    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.965453    6.043041   17.996781    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:21:52  -119.980691  -2.30
iter:   2 11:22:45  -140.294182  -1.62  -2.05
iter:   3 11:23:39  -119.564100  -2.13  -1.58
iter:   4 11:24:32  -118.017005  -2.67  -2.20
iter:   5 11:25:26  -117.952414  -3.49  -2.75
iter:   6 11:26:18  -117.949748c -4.16  -2.88
iter:   7 11:27:12  -117.923831c -4.42  -2.91
iter:   8 11:28:04  -117.922339c -4.73  -3.19
iter:   9 11:28:58  -117.919248c -4.59  -3.24
iter:  10 11:29:52  -117.918006c -5.34  -3.45
iter:  11 11:30:45  -117.917811c -5.72  -3.57
iter:  12 11:31:38  -117.917287c -5.38  -3.63
iter:  13 11:32:32  -117.917402c -5.89  -3.72
iter:  14 11:33:25  -117.917282c -6.19  -3.92
iter:  15 11:34:19  -117.917180c -6.06  -3.87
iter:  16 11:35:13  -117.917196c -6.39  -4.08c
iter:  17 11:36:07  -117.917107c -6.69  -4.19c
iter:  18 11:37:01  -117.917043c -6.75  -4.26c
iter:  19 11:37:56  -117.916903c -6.83  -4.41c
iter:  20 11:38:50  -117.916962c -7.53c -4.46c

Converged after 20 iterations.

Dipole moment: (-3.651005, 0.176622, 0.059393) |e|*Ang

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

Kinetic:       -193.062308
Potential:      +18.451066
External:        +0.000000
XC:             +60.924000
Entropy (-ST):   -2.281169
Local:           -3.089137
--------------------------
Free energy:   -119.057546
Extrapolated:  -117.916962

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33579    1.36066
  0   307     -0.29369    1.16561
  0   308     -0.26687    1.03303
  0   309     -0.25659    0.98163

  1   306     -0.27874    1.09212
  1   307     -0.26891    1.04323
  1   308     -0.24927    0.94507
  1   309     -0.24297    0.91375


Fermi level: -0.26026

No gap

Forces in eV/Ang:
  0 Pd   -0.00998    0.01448   -0.01590
  1 Pd   -0.01324   -0.00367   -0.00448
  2 Pd    0.03602    0.05598   -0.04843
  3 Au    0.00338   -0.02125   -0.02963
  4 Pd   -0.01175   -0.00563    0.03759
  5 Pd    0.01798    0.05635    0.01980
  6 Au   -0.00265    0.04671    0.07584
  7 Pd   -0.03590    0.02163   -0.01657
  8 Pd   -0.03262   -0.00172    0.02265
  9 Pd   -0.01336   -0.05304   -0.00373
 10 Au   -0.01582   -0.01201   -0.11164
 11 Pd    0.00763    0.00687   -0.02557
 12 Pd    0.02602   -0.05376   -0.03006
 13 Au   -0.02411    0.00792   -0.03154
 14 Pd    0.00887    0.00506    0.01808
 15 Pd    0.01963   -0.04718   -0.00807
 16 Pd   -0.01304   -0.05003    0.01536
 17 Pd   -0.02549   -0.01017    0.09683
 18 Au   -0.12080   -0.00121    0.10277
 19 Pd    0.00668    0.04742    0.02492
 20 Au    0.10682    0.00512   -0.11544
 21 Pd   -0.00243   -0.00618   -0.06676
 22 Pd    0.00487   -0.00827   -0.04952
 23 Pd   -0.04452    0.04190    0.03305
 24 Pd    0.00740   -0.02238    0.05814
 25 Pd    0.00189   -0.01044    0.00012
 26 Pd    0.01629    0.00266    0.04821
 27 Pd   -0.01020    0.05673   -0.05009
 28 Pd    0.05525    0.02413   -0.08455
 29 Pd    0.01616   -0.01092    0.10470
 30 Pd   -0.01469   -0.06092    0.05296
 31 Pd    0.01714   -0.00048   -0.00241
 32 Pd   -0.01199    0.01460   -0.03430
 33 Pd   -0.05306   -0.02474    0.03691
 34 Pd    0.05157    0.00616   -0.00810
 35 Au   -0.05295   -0.01264    0.01789
 36 Au    0.03448   -0.00513    0.02268
 37 Pd   -0.01380   -0.05133   -0.04084
 38 Pd    0.03255   -0.01012   -0.00574
 39 Pd    0.09385    0.00539   -0.02049
 40 Pd   -0.03842    0.06854    0.03959

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.959629    0.003332   10.012003    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001906    1.988816    9.990039    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.963638    1.997216   11.996289    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.001700   -0.003744   11.989597    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.994507    0.001995   14.017184    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.998602    1.991011   14.032939    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.986583    2.001748   16.040547    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.010166   -0.012838   16.058253    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.971992   -0.027481   18.005459    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.027993    1.950622   18.030439    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.952110    4.008505    9.876872    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003055    6.032997    9.973133    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977879    6.025107   11.973006    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.988974    4.013093   11.972655    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.992209    4.007901   14.013947    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981022    6.030851   14.047816    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997391    6.025796   16.039441    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.999543    4.023435   16.066895    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.895413    4.035124   18.147857    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.011334    6.071525   18.029351    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.050744    4.013410   19.894916    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.023529    0.002151    9.989863    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.968285    1.985542   10.010208    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.022412    1.988432   11.982675    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.977568    0.007977   11.987824    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.995199    0.017975   14.029041    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.987010    1.983909   14.000687    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003809    1.987502   16.038061    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.968715    0.000461   16.028596    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.010678    0.000342   18.011615    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.936113    1.963770   18.023225    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.030821    4.008008   10.007667    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.965519    6.037935   10.016770    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.014052    6.031390   11.981345    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.989026    4.002595   11.976750    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.003301    3.994429   14.035539    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.000109    6.033388   14.016227    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.993852    6.031292   16.047215    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.974415    4.011022   16.074418    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.049791    4.008116   18.019114    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.953814    6.063421   17.997214    ( 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 11:40:13  -120.033453  -2.26
iter:   2 11:41:08  -143.265087  -1.58  -2.05
iter:   3 11:42:04  -120.011291  -2.12  -1.55
iter:   4 11:43:00  -118.061758  -2.62  -2.17
iter:   5 11:43:54  -117.975779  -3.45  -2.74
iter:   6 11:44:49  -117.974556c -4.15  -2.92
iter:   7 11:45:45  -117.956583c -4.48  -2.95
iter:   8 11:46:39  -117.954547c -4.76  -3.14
iter:   9 11:47:34  -117.949678c -4.55  -3.21
iter:  10 11:48:30  -117.949051c -5.33  -3.48
iter:  11 11:49:25  -117.948619c -5.51  -3.57
iter:  12 11:50:21  -117.948403c -5.40  -3.69
iter:  13 11:51:15  -117.949154c -5.88  -3.77
iter:  14 11:52:11  -117.948390c -6.22  -3.82
iter:  15 11:53:07  -117.948297c -6.13  -3.83
iter:  16 11:54:00  -117.948332c -6.43  -4.05c
iter:  17 11:54:56  -117.948300c -6.57  -4.12c
iter:  18 11:55:52  -117.948096c -6.44  -4.14c
iter:  19 11:56:47  -117.947978c -6.92  -4.44c
iter:  20 11:57:43  -117.948074c -7.43c -4.56c

Converged after 20 iterations.

Dipole moment: (-3.438837, 0.410793, 0.053565) |e|*Ang

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

Kinetic:       -196.168955
Potential:      +20.983233
External:        +0.000000
XC:             +61.461824
Entropy (-ST):   -2.274976
Local:           -3.086687
--------------------------
Free energy:   -119.085562
Extrapolated:  -117.948074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.34032    1.35211
  0   307     -0.29967    1.16311
  0   308     -0.27094    1.02092
  0   309     -0.26475    0.99000

  1   306     -0.28582    1.09503
  1   307     -0.27507    1.04158
  1   308     -0.25115    0.92216
  1   309     -0.24533    0.89332


Fermi level: -0.26675

No gap

Forces in eV/Ang:
  0 Pd    0.01375    0.00439   -0.00937
  1 Pd   -0.00888    0.01215   -0.00996
  2 Pd    0.03239    0.01102   -0.00637
  3 Au   -0.03319    0.00461    0.01231
  4 Pd    0.04448    0.01620   -0.00608
  5 Pd   -0.05180    0.02997   -0.00233
  6 Au    0.00412    0.01975    0.02192
  7 Pd   -0.02124    0.00669   -0.06505
  8 Pd   -0.02384    0.02070    0.04315
  9 Pd   -0.02194   -0.00642    0.00354
 10 Au    0.01442    0.00363   -0.00741
 11 Pd    0.00097   -0.01611   -0.01292
 12 Pd    0.01977   -0.02381    0.00368
 13 Au   -0.01767    0.00504   -0.02913
 14 Pd    0.02299   -0.00814    0.01938
 15 Pd   -0.01627   -0.03692   -0.01297
 16 Pd    0.00188   -0.04531    0.02450
 17 Pd   -0.02749    0.00018    0.06427
 18 Au   -0.02992    0.00474    0.03171
 19 Pd   -0.01576    0.00384   -0.00957
 20 Au    0.04784   -0.00327    0.03081
 21 Pd   -0.02174   -0.00203   -0.00486
 22 Pd    0.00038    0.00050   -0.01769
 23 Pd   -0.01148    0.02466    0.02420
 24 Pd    0.00732    0.00402    0.03852
 25 Pd   -0.01325   -0.02219   -0.01497
 26 Pd    0.02445    0.05333    0.00531
 27 Pd    0.00078    0.00820   -0.00113
 28 Pd    0.00815    0.01741   -0.03270
 29 Pd    0.00071   -0.00727    0.03476
 30 Pd    0.01609   -0.03524    0.04649
 31 Pd   -0.01441    0.00413    0.00170
 32 Pd   -0.00183   -0.00515   -0.02734
 33 Pd   -0.01897   -0.03117    0.02415
 34 Pd    0.01571    0.00008    0.01884
 35 Au   -0.01067    0.01484   -0.01702
 36 Au    0.01007   -0.05705   -0.01696
 37 Pd   -0.00868   -0.00053   -0.02301
 38 Pd    0.02631   -0.00078   -0.05887
 39 Pd    0.07266    0.00289   -0.03915
 40 Pd   -0.01336    0.02944    0.04617

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.958475    0.004546   10.011077    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001043    1.988869    9.987720    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.967149    1.999840   11.993427    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.998503   -0.003857   11.989849    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000771    0.004195   14.017574    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992958    1.994606   14.034579    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.987178    2.006521   16.048437    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008073   -0.012218   16.053423    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.966693   -0.027374   18.010257    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.027615    1.943733   18.031223    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.950565    4.008446    9.862102    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003937    6.032512    9.968099    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.980425    6.020943   11.969565    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.985240    4.014088   11.965517    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.995458    4.006601   14.017165    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978941    6.026380   14.048419    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997923    6.018933   16.045540    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994802    4.023838   16.083043    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.880310    4.037423   18.164896    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.010917    6.078056   18.029712    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.064836    4.013376   19.883792    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.023010    0.002069    9.986071    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.967209    1.983527   10.007004    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.021294    1.991090   11.984937    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.977969    0.008222   11.992891    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.993114    0.016068   14.028435    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.990785    1.989034   14.001930    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004010    1.988276   16.038673    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.969683    0.003128   16.023333    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.012306   -0.000722   18.018181    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.933755    1.954027   18.030659    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.032324    4.008158   10.008085    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.963590    6.039653   10.013683    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011777    6.027897   11.984612    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.992875    4.002617   11.977148    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.001916    3.995641   14.035240    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.002364    6.026726   14.015115    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.992568    6.031093   16.045256    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.978456    4.010782   16.071788    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.065782    4.008302   18.013706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.948597    6.073254   18.001877    ( 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 11:59:05  -118.036255  -2.92
iter:   2 11:59:59  -118.755980  -3.17  -2.73
iter:   3 12:00:53  -118.023269  -3.43  -2.27
iter:   4 12:01:47  -117.961895  -4.25  -2.79
iter:   5 12:02:41  -117.958825c -4.90  -3.29
iter:   6 12:03:35  -117.958111c -5.09  -3.42
iter:   7 12:04:30  -117.956919c -5.19  -3.55
iter:   8 12:05:25  -117.956849c -5.69  -3.76
iter:   9 12:06:18  -117.957217c -5.93  -3.85
iter:  10 12:07:13  -117.956771c -6.00  -3.87
iter:  11 12:08:08  -117.956716c -6.01  -3.73
iter:  12 12:09:01  -117.956708c -6.40  -4.17c
iter:  13 12:09:55  -117.956724c -6.89  -4.29c
iter:  14 12:10:50  -117.956692c -6.73  -4.36c
iter:  15 12:11:44  -117.956651c -7.05  -4.45c
iter:  16 12:12:38  -117.956725c -7.51c -4.55c

Converged after 16 iterations.

Dipole moment: (-3.280656, 0.228468, 0.050094) |e|*Ang

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

Kinetic:       -198.247042
Potential:      +22.733158
External:        +0.000000
XC:             +61.777011
Entropy (-ST):   -2.271270
Local:           -3.084217
--------------------------
Free energy:   -119.092360
Extrapolated:  -117.956725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.34460    1.35116
  0   307     -0.30444    1.16443
  0   308     -0.27556    1.02156
  0   309     -0.26846    0.98602

  1   306     -0.29022    1.09455
  1   307     -0.27999    1.04367
  1   308     -0.25443    0.91608
  1   309     -0.24871    0.88775


Fermi level: -0.27125

No gap

Forces in eV/Ang:
  0 Pd    0.01104   -0.00373   -0.00989
  1 Pd   -0.00019    0.00646   -0.01974
  2 Pd   -0.00259    0.00416   -0.00714
  3 Au    0.00197   -0.00031   -0.00416
  4 Pd   -0.01558   -0.01184    0.00637
  5 Pd   -0.00517    0.03191   -0.00083
  6 Au   -0.01067   -0.00900    0.01687
  7 Pd   -0.01170   -0.00026   -0.02290
  8 Pd   -0.00145    0.01622    0.02744
  9 Pd   -0.01153    0.00714    0.01815
 10 Au    0.00519    0.00364    0.01628
 11 Pd    0.00172   -0.00500   -0.01259
 12 Pd   -0.00742    0.00061    0.00677
 13 Au   -0.00173   -0.00541   -0.00624
 14 Pd    0.02201   -0.00230    0.00368
 15 Pd   -0.01562   -0.02914   -0.00377
 16 Pd   -0.01642    0.00736    0.01044
 17 Pd    0.01074   -0.00450    0.01219
 18 Au    0.00185    0.00134    0.02347
 19 Pd   -0.01080   -0.00757    0.00148
 20 Au    0.02704   -0.00288    0.03816
 21 Pd   -0.02274   -0.00217    0.02630
 22 Pd    0.00260    0.00611    0.00114
 23 Pd   -0.00724    0.00238    0.01143
 24 Pd    0.00790    0.00078    0.01304
 25 Pd   -0.00180   -0.00349   -0.01519
 26 Pd    0.01306    0.02255   -0.00493
 27 Pd   -0.00299   -0.00244   -0.00504
 28 Pd    0.01008   -0.00864   -0.02427
 29 Pd   -0.02361   -0.00308   -0.00003
 30 Pd    0.02683   -0.00352    0.02776
 31 Pd   -0.01101    0.00210   -0.00846
 32 Pd    0.00288   -0.00689   -0.00756
 33 Pd   -0.00519    0.00032   -0.00653
 34 Pd    0.01046   -0.00726   -0.01013
 35 Au   -0.03810   -0.00805    0.00400
 36 Au    0.02821    0.00069   -0.00587
 37 Pd    0.00222    0.01140   -0.00817
 38 Pd    0.01660    0.00014   -0.02580
 39 Pd    0.02107    0.00312   -0.00626
 40 Pd    0.00460   -0.00058    0.02611

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.309    14.309   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     80.389    80.389   1.3% ||
Hamiltonian:                                10.117     0.051   0.0% |
 Atomic:                                     1.686     0.886   0.0% |
  XC Correction:                             0.800     0.800   0.0% |
 Calculate atomic Hamiltonians:              5.346     5.346   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.042     0.042   0.0% |
 XC 3D grid:                                 2.991     2.991   0.0% |
LCAO initialization:                        77.747     0.408   0.0% |
 LCAO eigensolver:                           6.939     0.001   0.0% |
  Calculate projections:                     0.065     0.065   0.0% |
  DenseAtomicCorrection:                     0.054     0.054   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.363     0.363   0.0% |
  Potential matrix:                          6.415     6.415   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              68.735    68.735   1.1% |
 Set positions (LCAO WFS):                   1.665     0.343   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.900     0.900   0.0% |
  ST tci:                                    0.329     0.329   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.534     0.534   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                6127.420   118.708   1.9% ||
 Davidson:                                5374.162  1177.001  18.6% |------|
  Apply H:                                 422.689   414.309   6.5% |--|
   HMM T:                                    8.380     8.380   0.1% |
  Subspace diag:                           894.159     0.029   0.0% |
   calc_h_matrix:                          606.364   175.225   2.8% ||
    Apply H:                               431.139   422.120   6.7% |--|
     HMM T:                                  9.019     9.019   0.1% |
   diagonalize:                             15.516    15.516   0.2% |
   rotate_psi:                             272.249   272.249   4.3% |-|
  calc. matrices:                         1939.111  1099.192  17.3% |------|
   Apply H:                                839.919   823.282  13.0% |----|
    HMM T:                                  16.637    16.637   0.3% |
  diagonalize:                             384.869   384.869   6.1% |-|
  rotate_psi:                              556.334   556.334   8.8% |---|
 Density:                                  378.174     0.005   0.0% |
  Atomic density matrices:                   1.267     1.267   0.0% |
  Mix:                                     146.457   146.457   2.3% ||
  Multipole moments:                         0.104     0.104   0.0% |
  Pseudo density:                          230.340   230.323   3.6% ||
   Symmetrize density:                       0.017     0.017   0.0% |
 Hamiltonian:                              234.164     1.185   0.0% |
  Atomic:                                   38.686    20.754   0.3% |
   XC Correction:                           17.932    17.932   0.3% |
  Calculate atomic Hamiltonians:           126.643   126.643   2.0% ||
  Communicate:                               0.169     0.169   0.0% |
  Poisson:                                   0.915     0.915   0.0% |
  XC 3D grid:                               66.566    66.566   1.0% |
 Orthonormalize:                            22.212     0.002   0.0% |
  calc_s_matrix:                             3.848     3.848   0.1% |
  inverse-cholesky:                          0.300     0.300   0.0% |
  projections:                              11.923    11.923   0.2% |
  rotate_psi_s:                              6.138     6.138   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.167    34.167   0.5% |
-------------------------------------------------------------------
Total:                                              6344.713 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 12:12:56 2023
