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

User:   lacmarco@node029.cluster
Date:   Fri Mar 24 22:14:51 2023
Arch:   x86_64
Pid:    64634
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 ...

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

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

Reference energy: -8249978.888572

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): 33971, 34027
  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: 42*35*140 grid
  Fine grid: 84*70*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 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.84 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PAu                         
              Pd             Pd    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                PPd             Pd             
           Pd             Au                   
                   PAu    Pd                   
              Pd    Pd       Pd    Au          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd                                  
                          Au                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:16:52  -141.764950
iter:   2 22:17:26  -132.885493  -1.31  -1.20
iter:   3 22:17:54  -148.173821  -1.33  -1.26
iter:   4 22:18:24  -124.399077  -1.42  -1.21
iter:   5 22:18:53  -116.451449  -0.74  -1.35
iter:   6 22:19:29  -112.658842  -1.81  -1.68
iter:   7 22:20:04  -111.479103  -2.11  -1.78
iter:   8 22:20:39  -111.072967  -1.87  -1.84
iter:   9 22:21:21  -109.688166  -2.61  -1.95
iter:  10 22:22:04  -109.444242  -2.85  -2.03
iter:  11 22:22:52  -109.273683  -2.96  -2.09
iter:  12 22:23:41  -109.159114  -3.19  -2.17
iter:  13 22:24:27  -109.087857c -2.87  -2.26
iter:  14 22:25:15  -109.330348c -3.24  -2.48
iter:  15 22:26:01  -109.015505  -3.47  -2.36
iter:  16 22:26:50  -108.995830  -3.87  -2.68
iter:  17 22:27:36  -108.979861c -3.91  -2.86
iter:  18 22:28:17  -108.977315c -4.16  -2.95
iter:  19 22:29:00  -108.975092c -4.50  -3.05
iter:  20 22:29:36  -108.974624c -4.79  -3.15
iter:  21 22:30:16  -108.975279c -5.02  -3.26
iter:  22 22:30:57  -108.978077c -5.29  -3.41
iter:  23 22:31:46  -108.975048c -5.35  -3.35
iter:  24 22:32:24  -108.975283c -5.81  -3.60
iter:  25 22:33:10  -108.974799c -6.19  -3.80
iter:  26 22:33:47  -108.974751c -6.01  -3.85
iter:  27 22:34:40  -108.974701c -6.16  -4.00
iter:  28 22:35:29  -108.974943c -6.77  -4.08c
iter:  29 22:36:09  -108.974575c -6.80  -4.03c
iter:  30 22:37:06  -108.974803c -6.73  -4.07c
iter:  31 22:38:05  -108.974692c -7.06  -4.27c
iter:  32 22:38:52  -108.974778c -7.33  -4.43c
iter:  33 22:39:35  -108.974780c -7.55c -4.53c

Converged after 33 iterations.

Dipole moment: (0.650047, 0.543578, 0.001022) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -181.025507
Potential:      +20.472065
External:        +0.000000
XC:             +55.338957
Entropy (-ST):   -2.115836
Local:           -2.702377
--------------------------
Free energy:   -110.032699
Extrapolated:  -108.974780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55135    1.40773
  0   283     -0.52761    1.30424
  0   284     -0.50911    1.21813
  0   285     -0.48126    1.08228

  1   282     -0.53044    1.31701
  1   283     -0.50268    1.18733
  1   284     -0.49150    1.13284
  1   285     -0.44753    0.91400


Fermi level: -0.46477

No gap

Forces in eV/Ang:
  0 Au    0.11563   -0.13954    0.01561
  1 Au    0.18345    0.16041   -0.11880
  2 Pd    0.02891    0.14710   -0.06096
  3 Pd    0.04164    0.04485    0.07040
  4 Pd   -0.04028    0.23350   -0.42118
  5 Au   -0.31051   -0.02505   -0.71776
  6 Pd    0.01126   -0.07574    0.00528
  7 Pd    0.10113    0.08617    0.12037
  8 Pd   -0.17382   -0.10920    0.13668
  9 Pd    0.18198    0.16880   -0.06275
 10 Au   -0.06097   -0.06690    0.30472
 11 Pd   -0.17922   -0.05949    0.16331
 12 Pd    0.15217   -0.02564   -0.01476
 13 Pd   -0.09431    0.07618    0.17187
 14 Pd    0.05879    0.17205   -0.01385
 15 Pd   -0.07654   -0.08023    0.10833
 16 Pd   -0.05251   -0.15786    0.01738
 17 Pd    0.17200    0.06526    0.22290
 18 Pd    0.06125   -0.01008    0.27546
 19 Pd    0.08307    0.02239    0.22507
 20 Pd    0.05094    0.01518    0.02896
 21 Pd   -0.17424   -0.04782   -0.14171
 22 Pd   -0.03297   -0.10145   -0.23277
 23 Au   -0.04361   -0.00267    0.02932
 24 Pd   -0.04140   -0.12936    0.10661
 25 Pd    0.27337   -0.14851    0.03991
 26 Pd   -0.20234   -0.07575    0.04032
 27 Pd   -0.22662   -0.22746   -0.27034
 28 Au   -0.03230   -0.12345   -0.19168
 29 Pd    0.06309    0.08920   -0.12406
 30 Au    0.12818    0.18301   -0.02274
 31 Au    0.05243    0.11630    0.21803
 32 Pd   -0.02154   -0.20520    0.20435
 33 Pd    0.05798    0.10639    0.14577
 34 Pd    0.15095    0.10770    0.37846
 35 Pd   -0.02550   -0.10906    0.07522
 36 Pd   -0.00672    0.18106   -0.12941
 37 Pd   -0.17462   -0.04990   -0.55521

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PAu                         
             Pd              Pd    Pd          
              Pd      Pd     Pd                
        Pd      Pd     Pd             Au       
                 Pd             Pd             
           Pd             Au                   
                   PAu    Pd                   
             Pd     Pd      Pd     Au          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd                                  
                          Au                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.291212   -0.013954   10.070575    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.092827    2.214253   10.057134    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590291    4.044766   10.882144    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796732    1.836328   10.895280    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275621    3.687036   11.665347    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.453766    1.462970   11.635689    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973024    3.289744   12.527218    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.187178    1.107723   12.538727    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672602    2.920029   13.359583    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913349    0.749617   13.339640    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.376136    2.557891   14.195612    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569478    0.360420   14.181471    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089698    2.195648   14.982889    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270218    0.007618   15.001552    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798446    1.849048   15.802206    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579746    4.022033   15.814424    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.479566    1.449689   16.624554    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296848    3.670212   16.645106    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183190    1.098098   17.469587    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980205    3.299557   17.464548    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900245    0.734255   18.264163    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672559    2.926167   18.247095    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584103    0.356223   19.057215    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.377872    2.564314   19.083423    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865174    4.383488   10.079675    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691484    6.579785   10.073005    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361999    6.220692   10.892271    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.051819    5.839152   11.680430    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.763500    5.483185   12.507522    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491125    5.138081   13.333509    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.189884    4.781094   14.162866    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.669390    6.606266   15.006169    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867160    4.375904   15.004800    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388030    6.238906   15.818167    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.089576    5.872669   16.660662    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.764180    5.484624   17.449563    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484144    5.147268   18.248325    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159604    4.757803   19.024971    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:41:03  -117.101554  -1.57
iter:   2 22:41:55  -157.604210  -1.07  -1.76
iter:   3 22:42:46  -113.730336  -1.73  -1.38
iter:   4 22:43:28  -109.764670  -2.18  -2.00
iter:   5 22:44:13  -109.383884  -2.94  -2.36
iter:   6 22:44:58  -109.256702  -3.02  -2.50
iter:   7 22:45:49  -109.267514c -3.72  -2.60
iter:   8 22:46:42  -109.194519c -3.78  -2.63
iter:   9 22:47:26  -109.169446c -4.01  -2.81
iter:  10 22:48:12  -109.169959c -4.35  -3.06
iter:  11 22:49:01  -109.166319c -4.90  -3.12
iter:  12 22:49:51  -109.164976c -4.96  -3.21
iter:  13 22:50:34  -109.164612c -4.76  -3.34
iter:  14 22:51:26  -109.166186c -5.29  -3.47
iter:  15 22:52:04  -109.164416c -5.59  -3.51
iter:  16 22:52:44  -109.163990c -5.38  -3.57
iter:  17 22:53:30  -109.163805c -5.65  -3.83
iter:  18 22:54:14  -109.164146c -6.03  -3.90
iter:  19 22:54:56  -109.163753c -6.46  -3.86
iter:  20 22:55:49  -109.163874c -6.34  -4.04c
iter:  21 22:56:32  -109.163540c -6.39  -4.13c
iter:  22 22:57:15  -109.163688c -7.06  -4.31c
iter:  23 22:58:09  -109.163608c -7.17  -4.40c
iter:  24 22:58:55  -109.163627c -7.27  -4.51c
iter:  25 22:59:52  -109.163627c -7.27  -4.62c
iter:  26 23:00:35  -109.163689c -7.67c -4.68c

Converged after 26 iterations.

Dipole moment: (-0.098099, 0.995877, -0.052158) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -186.357923
Potential:      +25.051745
External:        +0.000000
XC:             +55.903034
Entropy (-ST):   -2.112134
Local:           -2.704478
--------------------------
Free energy:   -110.219756
Extrapolated:  -109.163689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55673    1.40591
  0   283     -0.53448    1.30902
  0   284     -0.51200    1.20412
  0   285     -0.48802    1.08693

  1   282     -0.53441    1.30870
  1   283     -0.51112    1.19994
  1   284     -0.49464    1.11968
  1   285     -0.45792    0.93673


Fermi level: -0.47059

No gap

Forces in eV/Ang:
  0 Au    0.21896   -0.05841    0.07379
  1 Au    0.06779   -0.02391   -0.04389
  2 Pd    0.00879    0.01838   -0.04432
  3 Pd   -0.03029    0.04105   -0.01498
  4 Pd   -0.07301   -0.03944   -0.16044
  5 Au   -0.01323    0.00881   -0.24673
  6 Pd   -0.07552   -0.00292    0.03859
  7 Pd   -0.11267    0.05351   -0.00501
  8 Pd    0.08051   -0.00502    0.02463
  9 Pd   -0.00334   -0.00917    0.03907
 10 Au   -0.01849    0.03499   -0.11440
 11 Pd   -0.00011    0.03679   -0.05551
 12 Pd    0.01497    0.00670    0.05798
 13 Pd    0.05787   -0.04268    0.06175
 14 Pd    0.00273    0.01678    0.04367
 15 Pd    0.04328    0.03222    0.02037
 16 Pd    0.02967   -0.02767    0.08143
 17 Pd    0.09041   -0.02302   -0.04075
 18 Pd    0.04436    0.03136    0.20650
 19 Pd    0.03802   -0.04866    0.15851
 20 Pd    0.00383    0.03772    0.06488
 21 Pd   -0.03576   -0.03095   -0.03425
 22 Pd   -0.01777    0.02374   -0.08113
 23 Au   -0.13189   -0.01600    0.00070
 24 Pd    0.00803   -0.06115    0.00126
 25 Pd    0.09017   -0.00127   -0.01758
 26 Pd   -0.07930    0.00686   -0.01488
 27 Pd   -0.13126    0.01997   -0.15194
 28 Au   -0.05655    0.05971    0.13257
 29 Pd   -0.01980   -0.04537    0.05729
 30 Au    0.01858   -0.01989    0.03700
 31 Au   -0.01406   -0.03064   -0.03010
 32 Pd   -0.01237    0.04030    0.07231
 33 Pd    0.02085   -0.04040   -0.00608
 34 Pd    0.18118    0.07645    0.13967
 35 Pd    0.00716   -0.04130    0.08890
 36 Pd   -0.08398    0.05165   -0.06837
 37 Pd   -0.11579   -0.02563   -0.24701

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                                               
                         Pd                    
                   PAu                         
             Pd              Pd    Pd          
              Pd      Pd     Pd                
        Pd      Pd     Pd             Au       
                 Pd             Pd             
           Pd             Au                   
                   PAu    Pd                   
             Pd     Pd      Pd     Au          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd                                  
                          Au                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.322585   -0.025050   10.080562    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.106245    2.215170   10.048446    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592160    4.050847   10.874852    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793838    1.842791   10.895099    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265118    3.687766   11.633917    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.444254    1.463487   11.585596    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963487    3.287464   12.532367    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175065    1.116843   12.541096    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678709    2.916637   13.366215    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917481    0.752661   13.343146    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.372202    2.560762   14.188384    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.564967    0.363711   14.178351    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.095463    2.195876   14.990058    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275376    0.003980   15.013894    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800277    1.855547   15.807538    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583453    4.024210   15.819790    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482106    1.442130   16.635579    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312920    3.668857   16.645400    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190494    1.101922   17.503351    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987234    3.293791   17.490806    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902022    0.739541   18.273326    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663537    2.920943   18.239085    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580965    0.356765   19.040825    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.359628    2.562167   19.084250    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865180    4.372290   10.082513    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.710067    6.575893   10.071721    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.346610    6.219683   10.891348    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.029066    5.836041   11.653890    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.755337    5.487851   12.519950    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490134    5.134420   13.337845    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.195516    4.783100   14.167106    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.668877    6.605201   15.007727    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865011    4.375996   15.019330    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392196    6.236323   15.821035    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.116922    5.885312   16.688320    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.764472    5.476518   17.463010    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473056    5.158526   18.236188    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.140166    4.753218   18.978921    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:01:49  -112.624931  -1.93
iter:   2 23:03:08  -136.127362  -1.41  -1.94
iter:   3 23:04:03  -111.323795  -1.99  -1.53
iter:   4 23:04:49  -109.403609  -2.51  -2.17
iter:   5 23:05:28  -109.296255  -3.36  -2.63
iter:   6 23:06:08  -109.247602c -3.47  -2.76
iter:   7 23:06:44  -109.255089c -4.33  -3.01
iter:   8 23:07:23  -109.239057c -4.48  -2.93
iter:   9 23:07:59  -109.236776c -4.57  -3.13
iter:  10 23:08:31  -109.234847c -4.93  -3.25
iter:  11 23:09:16  -109.233328c -5.22  -3.37
iter:  12 23:09:57  -109.233690c -5.15  -3.45
iter:  13 23:10:37  -109.232928c -5.30  -3.63
iter:  14 23:11:17  -109.232901c -5.84  -3.58
iter:  15 23:11:54  -109.232823c -5.90  -3.79
iter:  16 23:12:39  -109.232839c -5.98  -3.87
iter:  17 23:13:15  -109.232771c -6.16  -4.01c
iter:  18 23:13:51  -109.232400c -6.16  -4.10c
iter:  19 23:14:29  -109.232479c -6.90  -4.34c
iter:  20 23:15:06  -109.232364c -6.98  -4.41c
iter:  21 23:15:43  -109.232492c -7.05  -4.35c
iter:  22 23:16:21  -109.232510c -7.33  -4.65c
iter:  23 23:16:59  -109.232532c -7.61c -4.75c

Converged after 23 iterations.

Dipole moment: (-0.326853, 1.765874, -0.142527) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -188.165166
Potential:      +26.484210
External:        +0.000000
XC:             +56.196052
Entropy (-ST):   -2.102693
Local:           -2.696281
--------------------------
Free energy:   -110.283879
Extrapolated:  -109.232532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56682    1.41456
  0   283     -0.54185    1.30615
  0   284     -0.51782    1.19366
  0   285     -0.49678    1.09066

  1   282     -0.54275    1.31023
  1   283     -0.52196    1.21349
  1   284     -0.49922    1.10278
  1   285     -0.46944    0.95423


Fermi level: -0.47860

No gap

Forces in eV/Ang:
  0 Au    0.18880   -0.02843    0.01654
  1 Au    0.01040   -0.05995   -0.01267
  2 Pd   -0.05793    0.00050    0.00141
  3 Pd   -0.03209    0.02870    0.00147
  4 Pd   -0.03444   -0.06301   -0.05404
  5 Au    0.03672   -0.01509   -0.09592
  6 Pd   -0.04451    0.03958    0.02545
  7 Pd   -0.08143    0.00493   -0.01400
  8 Pd    0.03914    0.03658   -0.04581
  9 Pd   -0.06654   -0.01815    0.03585
 10 Au    0.02362   -0.02158   -0.08507
 11 Pd    0.08015    0.01646   -0.06478
 12 Pd   -0.03897   -0.01333    0.07131
 13 Pd   -0.00415    0.02620    0.02200
 14 Pd   -0.00223   -0.05085    0.02354
 15 Pd    0.05804    0.00268   -0.00927
 16 Pd    0.07688    0.03065   -0.06413
 17 Pd   -0.00060   -0.08065   -0.14733
 18 Pd    0.05499    0.03228    0.11709
 19 Pd    0.00925   -0.04168    0.07447
 20 Pd   -0.02497   -0.00374    0.02804
 21 Pd    0.01986    0.00481    0.02972
 22 Pd   -0.03544    0.02388    0.02035
 23 Au   -0.10877    0.03478    0.00205
 24 Pd    0.04946    0.00510    0.03486
 25 Pd   -0.00699    0.02109    0.02822
 26 Pd   -0.00104    0.04154   -0.01478
 27 Pd   -0.06034    0.03169   -0.02079
 28 Au   -0.06473    0.02483    0.01160
 29 Pd    0.00070   -0.02923    0.02672
 30 Au   -0.01285    0.00072   -0.01852
 31 Au    0.00463    0.00465    0.05936
 32 Pd    0.00554    0.02321    0.04999
 33 Pd    0.03002   -0.04038   -0.06712
 34 Pd    0.11516    0.04413   -0.01378
 35 Pd    0.03906    0.01092    0.06667
 36 Pd   -0.07036   -0.01879   -0.01668
 37 Pd   -0.09300   -0.00361   -0.00304

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                                               
                         Pd                    
                   PAu             Pd          
             Pd              Pd                
              Pd      Pd     Pd                
        Pd      Pd     Pd             Au       
                 Pd             Pd             
           Pd             Au                   
                   PAu    Pd                   
             Pd     Pd      Pd     Au          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd                                  
                          Au                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.364499   -0.035692   10.087035    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.115750    2.209073   10.041401    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584633    4.055539   10.871360    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788602    1.850232   10.896369    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255374    3.682301   11.607335    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.441260    1.461021   11.541022    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953414    3.291340   12.538199    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159917    1.122372   12.541797    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684107    2.919114   13.364004    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911944    0.753762   13.348839    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373299    2.557540   14.177756    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572448    0.366468   14.170060    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.094198    2.193555   15.003206    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275190    0.007754   15.024552    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801562    1.853093   15.812847    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592331    4.024153   15.822134    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493754    1.441384   16.630374    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321590    3.657291   16.626958    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202454    1.108037   17.537949    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992577    3.285734   17.515396    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899753    0.741203   18.281428    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.660362    2.918946   18.238287    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573951    0.358937   19.034032    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.335783    2.566535   19.085333    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871941    4.366800   10.090498    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.720331    6.575236   10.076105    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.337469    6.224330   10.889426    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.007883    5.836014   11.636524    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.742055    5.491363   12.523305    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490869    5.130081   13.341507    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.197738    4.786867   14.165559    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.670213    6.607347   15.020676    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.864695    4.376251   15.035521    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.399180    6.230989   15.814361    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.146845    5.898382   16.702639    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.770033    5.473382   17.479246    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458239    5.162807   18.227079    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.116156    4.750164   18.952374    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:17:54  -110.203331  -2.11
iter:   2 23:18:33  -115.091424  -2.09  -2.22
iter:   3 23:19:15  -109.717684  -2.46  -1.87
iter:   4 23:19:55  -109.292563  -3.27  -2.42
iter:   5 23:20:35  -109.297447  -3.74  -2.96
iter:   6 23:21:21  -109.278420c -4.28  -2.90
iter:   7 23:21:58  -109.273643c -4.58  -3.12
iter:   8 23:22:38  -109.272103c -4.58  -3.25
iter:   9 23:23:23  -109.271528c -4.92  -3.40
iter:  10 23:24:03  -109.272789c -5.18  -3.48
iter:  11 23:24:40  -109.270723c -5.51  -3.51
iter:  12 23:25:13  -109.270537c -5.67  -3.71
iter:  13 23:25:44  -109.270861c -5.74  -3.82
iter:  14 23:26:16  -109.270437c -6.19  -3.99
iter:  15 23:26:48  -109.270652c -6.32  -4.05c
iter:  16 23:27:22  -109.270515c -6.49  -4.13c
iter:  17 23:27:57  -109.270435c -6.63  -4.24c
iter:  18 23:28:32  -109.270467c -6.98  -4.36c
iter:  19 23:29:08  -109.270367c -7.25  -4.38c
iter:  20 23:29:46  -109.270449c -7.35  -4.44c
iter:  21 23:30:25  -109.270436c -7.31  -4.57c
iter:  22 23:30:59  -109.270476c -7.67c -4.64c

Converged after 22 iterations.

Dipole moment: (-0.465815, 2.172212, -0.190743) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -189.512644
Potential:      +27.553465
External:        +0.000000
XC:             +56.424604
Entropy (-ST):   -2.091181
Local:           -2.690311
--------------------------
Free energy:   -110.316066
Extrapolated:  -109.270476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.57730    1.42353
  0   283     -0.54888    1.30036
  0   284     -0.52444    1.18552
  0   285     -0.50586    1.09452

  1   282     -0.55249    1.31668
  1   283     -0.53179    1.22075
  1   284     -0.50367    1.08367
  1   285     -0.47981    0.96455


Fermi level: -0.48690

No gap

Forces in eV/Ang:
  0 Au    0.06469   -0.01842   -0.03551
  1 Au   -0.00083   -0.01571    0.01502
  2 Pd   -0.03381   -0.01169    0.02771
  3 Pd   -0.01797   -0.00685    0.02661
  4 Pd   -0.00663   -0.04153    0.01720
  5 Au    0.05025   -0.02245   -0.00771
  6 Pd   -0.02984    0.01303    0.02045
  7 Pd   -0.01527   -0.01317    0.00110
  8 Pd   -0.01084    0.01804   -0.03516
  9 Pd   -0.05779   -0.00984    0.04658
 10 Au    0.01290    0.00258   -0.11678
 11 Pd    0.03287    0.02263   -0.07211
 12 Pd   -0.01541   -0.00889    0.01814
 13 Pd    0.02943    0.00411   -0.01358
 14 Pd    0.02971   -0.04743   -0.01916
 15 Pd    0.01027   -0.02878   -0.04646
 16 Pd    0.02898    0.02600   -0.04340
 17 Pd   -0.02029   -0.02319   -0.05799
 18 Pd    0.00280    0.04143    0.05493
 19 Pd   -0.02601    0.02241    0.00110
 20 Pd    0.01684   -0.01852    0.03194
 21 Pd    0.02894    0.00292    0.03216
 22 Pd   -0.02692   -0.00767    0.01294
 23 Au   -0.04364    0.04886   -0.02232
 24 Pd    0.01507    0.00761    0.01444
 25 Pd   -0.00917    0.03217    0.04490
 26 Pd    0.02956    0.03618    0.00448
 27 Pd    0.01195    0.02504    0.03116
 28 Au   -0.03164    0.03805    0.05789
 29 Pd   -0.01865    0.01715   -0.02158
 30 Au    0.00585   -0.01041   -0.04507
 31 Au   -0.01846   -0.03541    0.01436
 32 Pd    0.02452   -0.00250    0.00192
 33 Pd    0.05422   -0.00163   -0.03004
 34 Pd   -0.02744   -0.01776   -0.05060
 35 Pd    0.02199    0.01347    0.04547
 36 Pd    0.01008   -0.04075    0.00598
 37 Pd   -0.06799    0.00811    0.06614

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                                               
                         Pd                    
                   PAu             Pd          
             Pd              Pd                
              Pd      Pd     Pd                
        Pd      Pd     Pd             Au       
                 Pd             Pd             
           Pd             Au                   
                   PAu    Pd                   
             Pd     Pd      Pd     Au          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd                                  
                          Au                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.383669   -0.041496   10.084658    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.119268    2.206632   10.040761    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579160    4.056060   10.873357    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785277    1.851505   10.900236    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251683    3.677043   11.600185    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.444976    1.457653   11.524593    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947035    3.293260   12.542312    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154546    1.122839   12.542748    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683535    2.921165   13.360211    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904665    0.753673   13.355795    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374594    2.557152   14.161771    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576975    0.369839   14.159840    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.093068    2.191890   15.008542    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278818    0.009073   15.026576    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805917    1.847853   15.811828    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595326    4.020358   15.817620    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499659    1.443287   16.624773    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.322648    3.652266   16.616987    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205961    1.114674   17.555284    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991234    3.286620   17.523251    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901754    0.739658   18.287820    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.661978    2.918339   18.240986    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568823    0.358023   19.032149    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.324085    2.573356   19.082933    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874998    4.365314   10.094542    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.723704    6.578234   10.082674    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.337400    6.229395   10.889708    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.002586    5.837970   11.633934    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.734732    5.496648   12.531319    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488871    5.131477   13.339325    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.199854    4.787222   14.159816    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.668348    6.603747   15.026068    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867459    4.375138   15.040878    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407901    6.229984   15.810090    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.151952    5.900114   16.702721    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.773806    5.473406   17.489449    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.455733    5.160122   18.224603    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.100741    4.750034   18.949745    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:31:46  -109.371766  -2.81
iter:   2 23:32:18  -110.546664  -3.00  -2.71
iter:   3 23:32:50  -109.302112  -3.32  -2.18
iter:   4 23:33:21  -109.287169  -4.18  -3.05
iter:   5 23:34:00  -109.286536c -4.74  -3.35
iter:   6 23:34:31  -109.285680c -4.97  -3.38
iter:   7 23:35:03  -109.285090c -4.94  -3.55
iter:   8 23:35:39  -109.284519c -5.60  -3.64
iter:   9 23:36:17  -109.284946c -5.64  -3.85
iter:  10 23:36:49  -109.284141c -5.99  -3.90
iter:  11 23:37:29  -109.284502c -6.22  -3.95
iter:  12 23:38:05  -109.284311c -6.44  -4.11c
iter:  13 23:38:46  -109.284219c -6.60  -4.30c
iter:  14 23:39:18  -109.284202c -6.93  -4.51c
iter:  15 23:39:59  -109.284183c -7.15  -4.59c
iter:  16 23:40:31  -109.284281c -7.46c -4.62c

Converged after 16 iterations.

Dipole moment: (-0.321914, 2.462400, -0.226908) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -189.890709
Potential:      +27.847943
External:        +0.000000
XC:             +56.478074
Entropy (-ST):   -2.086124
Local:           -2.676527
--------------------------
Free energy:   -110.327343
Extrapolated:  -109.284281

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.58121    1.42790
  0   283     -0.55108    1.29739
  0   284     -0.52623    1.18040
  0   285     -0.50939    1.09791

  1   282     -0.55621    1.32058
  1   283     -0.53467    1.22091
  1   284     -0.50458    1.07406
  1   285     -0.48296    0.96606


Fermi level: -0.48975

No gap

Forces in eV/Ang:
  0 Au    0.00989   -0.01550   -0.03643
  1 Au   -0.00336    0.00368    0.02002
  2 Pd   -0.01457   -0.00070    0.03074
  3 Pd    0.00452   -0.01284    0.03169
  4 Pd   -0.00084    0.00043    0.00877
  5 Au    0.02859   -0.01047   -0.00815
  6 Pd   -0.00363   -0.00170   -0.00157
  7 Pd    0.01725   -0.02197   -0.02137
  8 Pd   -0.02171    0.00273   -0.02960
  9 Pd   -0.02452    0.00236    0.02942
 10 Au    0.00025    0.01706   -0.05545
 11 Pd    0.01311    0.01064   -0.03784
 12 Pd   -0.00491   -0.00629    0.02191
 13 Pd    0.00295    0.01822    0.01249
 14 Pd    0.00709   -0.03164    0.01093
 15 Pd    0.00792   -0.01367   -0.02314
 16 Pd    0.01982    0.01373   -0.03162
 17 Pd   -0.01942   -0.00001   -0.02803
 18 Pd   -0.00150    0.00718    0.02446
 19 Pd   -0.00483    0.02080   -0.01124
 20 Pd    0.00755   -0.01091   -0.00111
 21 Pd   -0.01061    0.00137   -0.00086
 22 Pd   -0.00403    0.00306    0.00081
 23 Au   -0.01782    0.01604   -0.01457
 24 Pd    0.00706    0.00931    0.02700
 25 Pd    0.00314    0.00938    0.05210
 26 Pd    0.01240    0.00641    0.00543
 27 Pd    0.03912    0.00734    0.00850
 28 Au   -0.01490   -0.00150    0.01136
 29 Pd   -0.00073    0.02585   -0.01909
 30 Au   -0.00385    0.00297   -0.02582
 31 Au    0.00453   -0.00985    0.06340
 32 Pd    0.00575   -0.01822    0.01997
 33 Pd    0.01286    0.00242   -0.02314
 34 Pd   -0.03115   -0.02365   -0.03108
 35 Pd    0.00583    0.01223    0.01912
 36 Pd   -0.00318   -0.01875   -0.01800
 37 Pd   -0.02180    0.01018    0.04652

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                                               
                         Pd                    
                   PAu             Pd          
             Pd              Pd                
              Pd      Pd     Pd                
        Pd      Pd     Pd             Au       
                 Pd             Pd             
           Pd             Au                   
                   PAu    Pd                   
             Pd     Pd      Pd     Au          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd                                  
                          Au                   
                     Au                        
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.398287   -0.047960   10.078710    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.121692    2.205834   10.042802    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574066    4.056862   10.878609    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784092    1.850827   10.907202    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248621    3.674552   11.594800    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.450534    1.454386   11.510089    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942433    3.293896   12.544500    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153299    1.120333   12.539713    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680518    2.922434   13.353944    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897403    0.754267   13.364260    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374984    2.559868   14.144538    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581299    0.373455   14.148432    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.092047    2.190014   15.015846    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281184    0.012659   15.031066    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.809088    1.840612   15.814007    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598795    4.016684   15.812384    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506423    1.445845   16.617572    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321497    3.649281   16.606844    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208474    1.119297   17.571206    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990715    3.289503   17.528073    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903791    0.737676   18.291452    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.660052    2.917829   18.241372    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565348    0.358391   19.029961    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.313356    2.578999   19.079624    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877923    4.365142   10.101463    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.727551    6.580770   10.094331    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.337801    6.232825   10.890523    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.003991    5.839864   11.631305    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.727733    5.499176   12.537691    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487891    5.135805   13.335827    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.200579    4.788208   14.153322    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.668387    6.600650   15.039886    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869390    4.371713   15.048521    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.414394    6.229388   15.804133    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.152775    5.898614   16.700350    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.776749    5.474720   17.498902    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.452351    5.156900   18.219108    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.087774    4.751173   18.951577    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:41:26  -109.591936  -2.79
iter:   2 23:42:26  -114.677095  -2.33  -2.42
iter:   3 23:43:21  -109.485734  -2.80  -1.88
iter:   4 23:44:06  -109.302654  -3.58  -2.62
iter:   5 23:44:49  -109.294654c -4.26  -3.21
iter:   6 23:45:34  -109.294040c -5.06  -3.36
iter:   7 23:46:19  -109.292928c -4.99  -3.49
iter:   8 23:47:06  -109.292506c -5.35  -3.67
iter:   9 23:47:56  -109.293154c -5.80  -3.81
iter:  10 23:48:46  -109.292500c -6.02  -3.86
iter:  11 23:49:40  -109.292646c -6.03  -4.00c
iter:  12 23:50:30  -109.292436c -6.34  -4.09c
iter:  13 23:51:14  -109.292448c -6.66  -4.34c
iter:  14 23:51:57  -109.292329c -6.83  -4.34c
iter:  15 23:52:51  -109.292342c -7.22  -4.60c
iter:  16 23:53:39  -109.292419c -7.43c -4.67c

Converged after 16 iterations.

Dipole moment: (-0.320465, 2.609720, -0.244998) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -189.726313
Potential:      +27.690869
External:        +0.000000
XC:             +56.461766
Entropy (-ST):   -2.081938
Local:           -2.677772
--------------------------
Free energy:   -110.333388
Extrapolated:  -109.292419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.58416    1.43269
  0   283     -0.55167    1.29199
  0   284     -0.52631    1.17219
  0   285     -0.51158    1.09996

  1   282     -0.55910    1.32559
  1   283     -0.53584    1.21807
  1   284     -0.50423    1.06344
  1   285     -0.48433    0.96409


Fermi level: -0.49152

No gap

Forces in eV/Ang:
  0 Au   -0.02475   -0.01079   -0.03814
  1 Au   -0.00205    0.01390    0.00943
  2 Pd    0.00848   -0.00194    0.01597
  3 Pd    0.01533   -0.01391    0.01634
  4 Pd    0.01357    0.02778   -0.00272
  5 Au    0.00933   -0.00572   -0.01072
  6 Pd    0.00305   -0.01380    0.00724
  7 Pd    0.02181   -0.00933   -0.00910
  8 Pd   -0.01687   -0.00801    0.01100
  9 Pd    0.00251    0.00304    0.03364
 10 Au   -0.00198    0.00578   -0.00666
 11 Pd    0.00260    0.01061   -0.00773
 12 Pd   -0.00362   -0.00274    0.00280
 13 Pd    0.00031    0.01417    0.00708
 14 Pd    0.00657   -0.00188   -0.00261
 15 Pd   -0.00863   -0.01501   -0.02100
 16 Pd   -0.00253   -0.00100   -0.01763
 17 Pd   -0.00261    0.01738    0.01722
 18 Pd   -0.01764   -0.00402    0.00662
 19 Pd   -0.01197    0.01576   -0.00863
 20 Pd    0.00625    0.00774    0.00833
 21 Pd   -0.02007   -0.00150   -0.02024
 22 Pd    0.01099   -0.00032   -0.01664
 23 Au    0.00896   -0.00654   -0.00710
 24 Pd   -0.00108   -0.00422    0.00959
 25 Pd    0.00146   -0.00343    0.02843
 26 Pd    0.01685   -0.00802    0.00222
 27 Pd    0.02671   -0.00186   -0.00640
 28 Au    0.00992   -0.01206    0.03681
 29 Pd   -0.00915    0.02995   -0.00487
 30 Au    0.00918    0.01244   -0.01162
 31 Au   -0.00750   -0.00746    0.01673
 32 Pd   -0.00441   -0.01990    0.00363
 33 Pd    0.00588    0.01102   -0.01184
 34 Pd   -0.03271   -0.01954   -0.00506
 35 Pd   -0.02234    0.00191    0.00969
 36 Pd    0.00754    0.00010   -0.02191
 37 Pd    0.00422    0.00502    0.00476

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.587    17.587   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     88.458    88.458   1.5% ||
Hamiltonian:                                17.164     0.062   0.0% |
 Atomic:                                     8.039     7.103   0.1% |
  XC Correction:                             0.936     0.936   0.0% |
 Calculate atomic Hamiltonians:              4.827     4.827   0.1% |
 Communicate:                                0.129     0.129   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.039     0.039   0.0% |
 XC 3D grid:                                 4.067     4.067   0.1% |
LCAO initialization:                        47.491     0.306   0.0% |
 LCAO eigensolver:                           4.698     0.001   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.257     0.257   0.0% |
  Potential matrix:                          4.366     4.366   0.1% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              41.411    41.411   0.7% |
 Set positions (LCAO WFS):                   1.076     0.242   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.591     0.591   0.0% |
  ST tci:                                    0.197     0.197   0.0% |
  mktci:                                     0.045     0.045   0.0% |
PWDescriptor:                                0.621     0.621   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                5737.967   500.641   8.4% |--|
 Davidson:                                4464.405   867.656  14.6% |-----|
  Apply H:                                 469.828   460.027   7.7% |--|
   HMM T:                                    9.801     9.801   0.2% |
  Subspace diag:                           807.749     0.039   0.0% |
   calc_h_matrix:                          599.308   125.404   2.1% ||
    Apply H:                               473.905   463.282   7.8% |--|
     HMM T:                                 10.623    10.623   0.2% |
   diagonalize:                             25.537    25.537   0.4% |
   rotate_psi:                             182.865   182.865   3.1% ||
  calc. matrices:                         1681.563   757.589  12.8% |----|
   Apply H:                                923.974   904.225  15.2% |-----|
    HMM T:                                  19.750    19.750   0.3% |
  diagonalize:                             305.352   305.352   5.1% |-|
  rotate_psi:                              332.255   332.255   5.6% |-|
 Density:                                  464.043     0.007   0.0% |
  Atomic density matrices:                   1.243     1.243   0.0% |
  Mix:                                     174.345   174.345   2.9% ||
  Multipole moments:                         0.104     0.104   0.0% |
  Pseudo density:                          288.344   288.336   4.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              293.847     1.730   0.0% |
  Atomic:                                   56.348    32.598   0.5% |
   XC Correction:                           23.750    23.750   0.4% |
  Calculate atomic Hamiltonians:           130.750   130.750   2.2% ||
  Communicate:                               1.907     1.907   0.0% |
  Poisson:                                   1.023     1.023   0.0% |
  XC 3D grid:                              102.089   102.089   1.7% ||
 Orthonormalize:                            15.031     0.002   0.0% |
  calc_s_matrix:                             2.380     2.380   0.0% |
  inverse-cholesky:                          0.595     0.595   0.0% |
  projections:                               8.497     8.497   0.1% |
  rotate_psi_s:                              3.557     3.557   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      32.410    32.410   0.5% |
-------------------------------------------------------------------
Total:                                              5941.724 100.0%

Memory usage: 893.71 MiB
Date: Fri Mar 24 23:53:53 2023
