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

User:   lacmarco@node059.cluster
Date:   Sat Mar 25 16:46:13 2023
Arch:   x86_64
Pid:    67648
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: -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: 176.33 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                   
                   PPd                         
              Pd             Pd    Pd          
              Pd      Pd     Au                
        Au             Pd             Au       
                PPd             Pd             
           Pd             Pd                   
                   APd    Pd                   
              Au    Pd       Pd    Au          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                PPd             Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     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 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     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 Au     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 Pd     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 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     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 Pd     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 Au    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 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     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 16:48:10  -140.345034
iter:   2 16:48:53  -132.017643  -1.31  -1.21
iter:   3 16:49:37  -139.315040  -1.47  -1.26
iter:   4 16:50:21  -129.938120  -1.28  -1.24
iter:   5 16:51:03  -120.653301  -0.63  -1.32
iter:   6 16:51:52  -114.056257  -1.62  -1.69
iter:   7 16:52:33  -110.253597  -1.92  -1.80
iter:   8 16:53:17  -109.521404  -2.37  -1.85
iter:   9 16:54:00  -109.312975  -2.01  -1.95
iter:  10 16:54:41  -109.897370  -2.65  -2.07
iter:  11 16:55:25  -109.159293  -2.70  -2.02
iter:  12 16:56:09  -108.713377  -3.01  -2.15
iter:  13 16:56:52  -108.561104  -2.92  -2.23
iter:  14 16:57:37  -108.489520c -3.12  -2.32
iter:  15 16:58:21  -108.485169c -3.34  -2.42
iter:  16 16:59:10  -109.002030  -3.31  -2.50
iter:  17 17:00:00  -108.409442  -3.22  -2.25
iter:  18 17:00:46  -108.404607  -3.81  -2.79
iter:  19 17:01:32  -108.402704c -4.40  -2.88
iter:  20 17:02:19  -108.399726c -4.50  -2.90
iter:  21 17:03:16  -108.398106c -4.63  -2.96
iter:  22 17:04:04  -108.397857c -4.43  -3.06
iter:  23 17:04:50  -108.395771c -4.83  -3.22
iter:  24 17:05:47  -108.399124c -5.57  -3.35
iter:  25 17:06:37  -108.394771c -5.20  -3.28
iter:  26 17:07:33  -108.395040c -5.52  -3.62
iter:  27 17:08:18  -108.394983c -5.82  -3.81
iter:  28 17:09:07  -108.395154c -6.04  -3.93
iter:  29 17:09:53  -108.395223c -6.30  -4.10c
iter:  30 17:10:31  -108.395493c -6.71  -4.13c
iter:  31 17:11:06  -108.395199c -6.80  -4.06c
iter:  32 17:11:50  -108.395281c -6.81  -4.20c
iter:  33 17:12:35  -108.395269c -7.75c -4.53c

Converged after 33 iterations.

Dipole moment: (-0.389959, 0.209865, -0.022385) |e|*Ang

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

Kinetic:       -176.974650
Potential:      +18.617503
External:        +0.000000
XC:             +53.722710
Entropy (-ST):   -2.094558
Local:           -2.713554
--------------------------
Free energy:   -109.442548
Extrapolated:  -108.395269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.48442    1.47724
  0   283     -0.44936    1.33114
  0   284     -0.43204    1.25195
  0   285     -0.40385    1.11601

  1   282     -0.45488    1.35549
  1   283     -0.41749    1.18269
  1   284     -0.39112    1.05286
  1   285     -0.38237    1.00915


Fermi level: -0.38054

No gap

Forces in eV/Ang:
  0 Pd    0.12687    0.07180    0.53694
  1 Pd    0.14538    0.01884    0.32205
  2 Pd    0.01166   -0.14978   -0.31297
  3 Pd    0.00727    0.10558   -0.05109
  4 Au    0.14568   -0.11754   -0.72339
  5 Pd   -0.06438   -0.24138   -0.31039
  6 Pd   -0.20086   -0.11270   -0.01684
  7 Pd   -0.21377    0.16282    0.00307
  8 Au   -0.08237   -0.45705    0.04701
  9 Pd    0.09249    0.33497    0.02472
 10 Pd    0.16698   -0.25909    0.39703
 11 Pd    0.21997   -0.01306    0.10289
 12 Pd   -0.17037    0.08997   -0.30602
 13 Pd   -0.30602    0.10478    0.10699
 14 Pd    0.21345    0.11448   -0.11934
 15 Pd    0.07855   -0.16752    0.32097
 16 Pd    0.11858   -0.03285    0.04928
 17 Pd   -0.05613   -0.02801    0.03768
 18 Pd   -0.33595   -0.00646    0.25511
 19 Au   -0.02486    0.22807    0.57939
 20 Au    0.02182   -0.05428    0.65948
 21 Pd    0.25989   -0.01390   -0.04358
 22 Pd    0.16948   -0.00470   -0.23156
 23 Pd   -0.16448    0.01019   -0.46310
 24 Pd   -0.15911   -0.16596    0.09424
 25 Au    0.16267    0.01744   -0.61190
 26 Pd    0.13565    0.19638   -0.15274
 27 Pd   -0.21107    0.07126   -0.28916
 28 Au   -0.47392    0.02578   -0.15240
 29 Au    0.42430    0.14273    0.07578
 30 Pd    0.22697    0.05696    0.16265
 31 Au   -0.20357    0.10401    0.11561
 32 Pd   -0.25652   -0.03527    0.07977
 33 Pd    0.38103   -0.04634    0.06399
 34 Pd    0.03604    0.24036    0.19677
 35 Pd    0.01728   -0.08208    0.10469
 36 Pd    0.11595   -0.11803   -0.05692
 37 Pd   -0.35686    0.00900   -0.51371

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PPd             Pd          
              Pd             Pd                
              Pd      Pd     Au                
        Au      Pd     Pd             Au       
                 Pd             Pd             
           Pd             Pd                   
                   APd    Pd                   
             Au     Pd      Pd     Au          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                PPd             Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.292335    0.007180   10.122708    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089019    2.200096   10.101219    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588566    4.015078   10.856942    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793294    1.842402   10.883130    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.294217    3.651933   11.635125    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478379    1.441337   11.676426    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951812    3.286048   12.525006    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155688    1.115388   12.526996    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.681747    2.885244   13.350616    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904400    0.766234   13.348387    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398931    2.538672   14.204843    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609397    0.365062   14.175429    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057445    2.207209   14.953763    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.249047    0.010478   14.995064    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813912    1.843292   15.791657    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595255    4.013303   15.835688    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496674    1.462189   16.627744    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.274036    3.660886   16.626584    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.143470    1.098460   17.467552    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.969412    3.320125   17.499980    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.897333    0.727309   18.327215    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715973    2.929559   18.256908    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.604348    0.365899   19.057335    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365784    2.565600   19.034181    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853403    4.379828   10.078438    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.680413    6.596380   10.007824    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.395797    6.247905   10.872965    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.053375    5.869025   11.678549    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.719338    5.498108   12.511450    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.527247    5.143435   13.353493    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199763    4.768488   14.181405    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.643789    6.605037   14.995926    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.843662    4.392897   14.992342    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.420335    6.223633   15.809990    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.078085    5.885935   16.642492    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.768458    5.487322   17.452510    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.496411    5.117358   18.255575    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.141379    4.763693   19.029121    ( 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 17:13:47  -118.704898  -1.27
iter:   2 17:14:33  -163.201491  -0.95  -1.70
iter:   3 17:15:31  -114.678334  -1.53  -1.34
iter:   4 17:16:16  -109.938656  -2.06  -1.90
iter:   5 17:17:02  -109.168999  -2.70  -2.23
iter:   6 17:17:48  -109.141437  -2.99  -2.38
iter:   7 17:18:33  -108.938059c -2.95  -2.34
iter:   8 17:19:20  -108.811006  -3.71  -2.47
iter:   9 17:20:05  -108.767478c -3.63  -2.66
iter:  10 17:20:51  -108.757719c -3.74  -2.78
iter:  11 17:21:36  -108.753741c -4.43  -2.91
iter:  12 17:22:22  -108.756394c -4.52  -2.98
iter:  13 17:23:18  -108.752382c -4.87  -2.97
iter:  14 17:24:08  -108.746076c -4.27  -3.06
iter:  15 17:24:56  -108.746327c -4.96  -3.33
iter:  16 17:25:42  -108.744624c -5.02  -3.42
iter:  17 17:26:28  -108.744779c -5.17  -3.68
iter:  18 17:27:14  -108.744423c -5.74  -3.81
iter:  19 17:27:57  -108.744498c -6.09  -3.91
iter:  20 17:28:33  -108.744214c -6.13  -3.97
iter:  21 17:29:08  -108.744309c -6.55  -4.00
iter:  22 17:29:50  -108.744235c -6.57  -4.18c
iter:  23 17:30:44  -108.744276c -6.87  -4.26c
iter:  24 17:31:27  -108.744377c -6.90  -4.36c
iter:  25 17:32:14  -108.744386c -6.97  -4.52c
iter:  26 17:32:57  -108.744434c -7.46c -4.58c

Converged after 26 iterations.

Dipole moment: (0.079434, 0.233332, -0.020900) |e|*Ang

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

Kinetic:       -185.292457
Potential:      +25.626819
External:        +0.000000
XC:             +54.665222
Entropy (-ST):   -2.087145
Local:           -2.700446
--------------------------
Free energy:   -109.788006
Extrapolated:  -108.744434

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49336    1.45482
  0   283     -0.45997    1.31293
  0   284     -0.44705    1.25355
  0   285     -0.41934    1.12008

  1   282     -0.46596    1.33970
  1   283     -0.42707    1.15796
  1   284     -0.40365    1.04219
  1   285     -0.38891    0.96854


Fermi level: -0.39521

No gap

Forces in eV/Ang:
  0 Pd    0.11735    0.03568    0.27743
  1 Pd    0.14850   -0.04721    0.06912
  2 Pd    0.00063    0.02758   -0.01126
  3 Pd    0.02422    0.04601   -0.09389
  4 Au   -0.17176    0.04149   -0.32386
  5 Pd   -0.06612    0.03194   -0.16428
  6 Pd   -0.09109    0.03826    0.04242
  7 Pd   -0.06701   -0.01326    0.05071
  8 Au    0.22859    0.24455   -0.07606
  9 Pd   -0.14200   -0.16641   -0.04885
 10 Pd   -0.01633    0.09145   -0.03472
 11 Pd    0.12206   -0.03632    0.01383
 12 Pd    0.00748    0.00600    0.09779
 13 Pd   -0.03475   -0.03835    0.05912
 14 Pd   -0.08695   -0.04072    0.23418
 15 Pd    0.00675    0.05420   -0.05637
 16 Pd   -0.00979   -0.03581   -0.01258
 17 Pd    0.12285   -0.02818   -0.10334
 18 Pd    0.04033    0.03063    0.18075
 19 Au    0.05861   -0.11782    0.26832
 20 Au   -0.02501    0.03211    0.23886
 21 Pd    0.00612   -0.07178    0.01119
 22 Pd    0.08449    0.04209   -0.07476
 23 Pd   -0.08684   -0.00520   -0.17218
 24 Pd   -0.06071   -0.06850    0.01414
 25 Au    0.15463   -0.09992   -0.19396
 26 Pd   -0.05093    0.06164   -0.09637
 27 Pd   -0.20619   -0.04730   -0.09921
 28 Au    0.07555    0.01441   -0.04142
 29 Au   -0.05158   -0.13119   -0.07064
 30 Pd    0.07389   -0.04924   -0.05910
 31 Au    0.00909    0.05303    0.07323
 32 Pd   -0.03496   -0.03274    0.08597
 33 Pd    0.00701    0.04442    0.04591
 34 Pd    0.14562    0.07179    0.14202
 35 Pd    0.04341   -0.00741    0.08218
 36 Pd   -0.00738    0.03364   -0.00582
 37 Pd   -0.27069    0.04109   -0.22776

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                                               
                         Pd                    
                   PPd             Pd          
              Pd             Pd                
        Au    Pd      Pd     Au                
                Pd     Pd             Au       
                 Pd             Pd             
           Pd             Pd                   
                   APd    Pd                   
              Au    Pd      Pd     Au          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                PPd             Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.310116    0.013475   10.171093    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111115    2.194814   10.118316    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588956    4.014447   10.847180    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796458    1.850869   10.870253    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.277065    3.653871   11.576055    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468550    1.438786   11.647976    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935267    3.287718   12.529755    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141749    1.118124   12.533294    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.707560    2.902978   13.342552    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889472    0.754808   13.343061    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401401    2.542943   14.211221    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.630251    0.360261   14.179881    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053799    2.210354   14.957553    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.236592    0.008584   15.005175    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808971    1.841367   15.817165    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598186    4.015460   15.837374    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498650    1.456920   16.627522    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287590    3.656682   16.614927    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.139416    1.102041   17.496539    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.975930    3.311791   17.548386    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.894852    0.729792   18.374155    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.723683    2.920388   18.257113    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.619244    0.370932   19.041971    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350735    2.565236   19.000674    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.841701    4.366987   10.082696    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.703724    6.584599    9.967661    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.393188    6.260719   10.857062    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022449    5.865136   11.658644    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.715906    5.500566   12.502291    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.532288    5.131178   13.346864    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.214899    4.763978   14.178517    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.639451    6.614323   15.007998    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.832507    4.387940   15.005017    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.431399    6.227837   15.817330    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096900    5.901172   16.665170    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774242    5.484216   17.465386    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.498612    5.118320   18.253337    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.098642    4.768970   18.987445    ( 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 17:34:02  -112.578059  -1.71
iter:   2 17:34:44  -133.129659  -1.38  -1.91
iter:   3 17:35:27  -111.578953  -1.90  -1.55
iter:   4 17:36:10  -109.396446  -2.51  -2.10
iter:   5 17:36:53  -108.979811  -3.07  -2.42
iter:   6 17:37:39  -108.977882  -3.78  -2.63
iter:   7 17:38:20  -108.887915c -3.52  -2.65
iter:   8 17:39:03  -108.881109c -4.43  -2.89
iter:   9 17:39:45  -108.873094c -4.13  -2.96
iter:  10 17:40:28  -108.871723c -4.46  -3.14
iter:  11 17:41:09  -108.870026c -4.94  -3.26
iter:  12 17:41:40  -108.869644c -4.98  -3.40
iter:  13 17:42:11  -108.870411c -5.30  -3.56
iter:  14 17:42:42  -108.871076c -5.39  -3.55
iter:  15 17:43:14  -108.869100c -5.83  -3.39
iter:  16 17:43:49  -108.869007c -5.58  -3.74
iter:  17 17:44:28  -108.869003c -5.81  -3.97
iter:  18 17:45:10  -108.868984c -6.50  -4.07c
iter:  19 17:45:49  -108.868917c -6.64  -4.14c
iter:  20 17:46:28  -108.868991c -6.61  -4.25c
iter:  21 17:46:58  -108.868862c -6.97  -4.31c
iter:  22 17:47:46  -108.868940c -7.27  -4.37c
iter:  23 17:48:33  -108.868963c -7.26  -4.55c
iter:  24 17:49:16  -108.868964c -7.32  -4.67c
iter:  25 17:49:49  -108.868956c -7.88c -4.97c

Converged after 25 iterations.

Dipole moment: (-1.039225, 0.264220, -0.021077) |e|*Ang

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

Kinetic:       -188.144882
Potential:      +27.858646
External:        +0.000000
XC:             +55.155613
Entropy (-ST):   -2.070593
Local:           -2.703036
--------------------------
Free energy:   -109.904252
Extrapolated:  -108.868956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50125    1.43110
  0   283     -0.47190    1.30450
  0   284     -0.46400    1.26824
  0   285     -0.42979    1.10356

  1   282     -0.47814    1.33253
  1   283     -0.43662    1.13720
  1   284     -0.41861    1.04800
  1   285     -0.39276    0.91898


Fermi level: -0.40900

No gap

Forces in eV/Ang:
  0 Pd    0.11301   -0.00277    0.06490
  1 Pd    0.08713   -0.08055   -0.00051
  2 Pd   -0.04627    0.07278   -0.05735
  3 Pd    0.02083    0.01184    0.01430
  4 Au   -0.11011   -0.00632   -0.15274
  5 Pd   -0.05668    0.09102   -0.05655
  6 Pd    0.02168    0.02947    0.07254
  7 Pd   -0.01525   -0.00318    0.10219
  8 Au   -0.06972   -0.01052    0.03104
  9 Pd    0.02596   -0.02363   -0.01520
 10 Pd    0.00795    0.08841   -0.12443
 11 Pd   -0.11747    0.03073   -0.05413
 12 Pd    0.05962   -0.06398    0.14036
 13 Pd    0.12415   -0.05972    0.01339
 14 Pd   -0.06594   -0.03997    0.02820
 15 Pd   -0.01220    0.06672   -0.06684
 16 Pd   -0.01458    0.01755   -0.11187
 17 Pd    0.09650    0.00060   -0.15559
 18 Pd    0.14460    0.01375    0.10380
 19 Au    0.03520   -0.06454    0.12864
 20 Au   -0.02842   -0.01308    0.12393
 21 Pd   -0.06416   -0.01596    0.02407
 22 Pd   -0.00056    0.05149    0.02568
 23 Pd   -0.02111    0.02254   -0.00948
 24 Pd    0.00027    0.02480    0.00677
 25 Au    0.08011   -0.09998   -0.05377
 26 Pd   -0.09273    0.03280   -0.04126
 27 Pd   -0.06067   -0.08708    0.03525
 28 Au    0.00159    0.03992   -0.00491
 29 Au    0.01896    0.04364   -0.03422
 30 Pd   -0.06064   -0.02493   -0.08492
 31 Au    0.03265   -0.01172    0.05646
 32 Pd    0.08100   -0.03527    0.07537
 33 Pd   -0.07435   -0.00775   -0.03781
 34 Pd    0.14101   -0.05652    0.03415
 35 Pd    0.04604   -0.01274    0.05607
 36 Pd   -0.10973    0.05717   -0.04226
 37 Pd   -0.12088    0.02535   -0.03199

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                                               
                         Pd                    
                   PPd             Pd          
              Pd             Pd                
        Au    Pd      Pd     Au                
                Pd     Pd             Au       
                 Pd             Pd             
           Pd             Pd                   
                   APd    Pd       Au          
             Au     Pd      Pd                 
              Pd      Pd     Pd                
        Pd      Pd     Pd             Au       
                 Pd             Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.333813    0.016260   10.204254    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.133041    2.181938   10.128347    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582834    4.022524   10.831956    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800594    1.856876   10.866878    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.257209    3.652328   11.524600    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456321    1.447602   11.625996    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929797    3.291087   12.541349    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131978    1.120610   12.549797    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.706470    2.902690   13.344424    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888643    0.751261   13.339283    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405379    2.553706   14.201026    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.624278    0.362588   14.175243    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058699    2.203719   14.974778    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.245576    0.000852   15.012019    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800532    1.836471   15.829080    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598503    4.023519   15.832523    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498757    1.457017   16.612537    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305288    3.654884   16.589534    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.153979    1.105190   17.524607    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.982915    3.302467   17.590875    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.890259    0.728258   18.416394    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.720708    2.914631   18.260007    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.626659    0.379861   19.037128    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.340322    2.568342   18.981545    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.835547    4.363727   10.086313    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.725329    6.566618    9.938194    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.380986    6.272301   10.843684    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.000152    5.852488   11.652774    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.709281    5.507301   12.496436    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.541767    5.134373   13.340572    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.214765    4.759532   14.167612    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.639973    6.617353   15.021628    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.836582    4.380813   15.021066    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.429677    6.227771   15.815560    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.123785    5.901803   16.680583    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782953    5.480340   17.479131    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485601    5.125198   18.245992    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.061939    4.774532   18.961589    ( 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 17:50:36  -109.811096  -1.96
iter:   2 17:51:09  -111.770391  -2.22  -2.22
iter:   3 17:51:40  -110.129028  -2.50  -2.03
iter:   4 17:52:11  -108.977647  -3.19  -2.21
iter:   5 17:52:42  -108.962936  -3.57  -2.82
iter:   6 17:53:13  -108.945371c -4.16  -2.86
iter:   7 17:53:44  -108.937981c -4.29  -3.01
iter:   8 17:54:15  -108.936541c -4.41  -3.15
iter:   9 17:54:46  -108.938403c -4.93  -3.29
iter:  10 17:55:17  -108.934853c -5.03  -3.23
iter:  11 17:55:48  -108.934175c -5.22  -3.48
iter:  12 17:56:19  -108.934021c -5.29  -3.64
iter:  13 17:56:54  -108.933943c -5.84  -3.71
iter:  14 17:57:39  -108.933750c -5.80  -3.82
iter:  15 17:58:26  -108.934085c -5.90  -3.97
iter:  16 17:59:11  -108.933707c -6.47  -3.95
iter:  17 17:59:58  -108.933688c -6.82  -4.09c
iter:  18 18:00:45  -108.933707c -6.78  -4.15c
iter:  19 18:01:31  -108.933664c -6.86  -4.22c
iter:  20 18:02:18  -108.933676c -7.03  -4.29c
iter:  21 18:03:06  -108.933656c -7.09  -4.40c
iter:  22 18:04:00  -108.933755c -7.34  -4.45c
iter:  23 18:04:47  -108.933719c -7.08  -4.49c
iter:  24 18:05:34  -108.933708c -7.85c -4.79c

Converged after 24 iterations.

Dipole moment: (-1.892956, 0.567610, -0.054486) |e|*Ang

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

Kinetic:       -191.013940
Potential:      +30.155595
External:        +0.000000
XC:             +55.648174
Entropy (-ST):   -2.053037
Local:           -2.697019
--------------------------
Free energy:   -109.960227
Extrapolated:  -108.933708

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51012    1.40965
  0   283     -0.48582    1.30376
  0   284     -0.47800    1.26786
  0   285     -0.43916    1.08019

  1   282     -0.49150    1.32933
  1   283     -0.44794    1.12366
  1   284     -0.43467    1.05786
  1   285     -0.39866    0.87850


Fermi level: -0.42308

No gap

Forces in eV/Ang:
  0 Pd    0.06540   -0.01180   -0.02649
  1 Pd    0.02263   -0.06674    0.01491
  2 Pd   -0.07743    0.04290   -0.00489
  3 Pd   -0.00091    0.00132    0.03234
  4 Au    0.00656   -0.05384   -0.05682
  5 Pd    0.00193    0.04250    0.01643
  6 Pd   -0.00059   -0.00530    0.04183
  7 Pd    0.02682    0.03999    0.05852
  8 Au   -0.07448    0.03889    0.02178
  9 Pd   -0.01730   -0.00355   -0.00466
 10 Pd   -0.01403    0.00894   -0.12542
 11 Pd   -0.03165    0.04878   -0.05254
 12 Pd    0.05764   -0.04341    0.07885
 13 Pd    0.03174   -0.01877    0.00514
 14 Pd   -0.02367   -0.02471    0.01455
 15 Pd    0.00351   -0.00965   -0.05344
 16 Pd    0.03610    0.00320   -0.08879
 17 Pd    0.01928    0.01288   -0.05320
 18 Pd    0.06941    0.00961    0.04205
 19 Au   -0.00996    0.01317    0.04521
 20 Au    0.00755    0.00112    0.04406
 21 Pd   -0.04688   -0.00111   -0.00053
 22 Pd   -0.02509    0.01982   -0.00291
 23 Pd    0.01544    0.04424    0.00249
 24 Pd    0.00985    0.04172   -0.00409
 25 Au   -0.00403   -0.02549    0.00893
 26 Pd   -0.01454   -0.00466   -0.01697
 27 Pd   -0.01147   -0.02335    0.07067
 28 Au    0.03716    0.00866    0.03086
 29 Au   -0.06769    0.02066   -0.06394
 30 Pd   -0.01338    0.02009   -0.04790
 31 Au    0.04741   -0.05347    0.01987
 32 Pd    0.05059   -0.02317    0.04559
 33 Pd   -0.01189    0.00622   -0.00315
 34 Pd    0.02900   -0.04037   -0.04285
 35 Pd    0.00419   -0.02227    0.04839
 36 Pd   -0.08101    0.00082   -0.04939
 37 Pd   -0.01983    0.00590    0.04669

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                                               
                         Pd                    
                   PPd             Pd          
              Pd             Pd                
        Au    Pd      Pd     Au                
                Pd     Pd             Au       
                 Pd             Pd             
           Pd             Pd                   
                   APd    Pd       Au          
             Au     Pd      Pd                 
              Pd      Pd     Pd                
        Pd      Pd     Pd             Au       
                 Pd             Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.350371    0.016176   10.214949    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.143849    2.169408   10.135569    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.570882    4.029620   10.825892    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801733    1.859654   10.868998    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.252417    3.644370   11.496629    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452651    1.454276   11.619317    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925991    3.290886   12.550098    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131316    1.127534   12.562147    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.698606    2.908548   13.347070    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884660    0.749810   13.337305    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405113    2.556865   14.183517    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.621744    0.369250   14.167826    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066748    2.196951   14.988789    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.249443   -0.003263   15.015699    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795597    1.832163   15.836161    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599653    4.023586   15.825338    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504404    1.456768   16.597183    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313088    3.655713   16.575554    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165118    1.107581   17.540565    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.983683    3.302110   17.613632    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.890118    0.728194   18.439036    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715321    2.912156   18.260427    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.627024    0.385066   19.033168    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.337981    2.575126   18.972453    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.833737    4.366797   10.087314    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.732570    6.557972    9.926546    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376529    6.276232   10.836161    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.989582    5.846355   11.658085    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.711068    5.510298   12.497918    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.536373    5.136980   13.329861    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.215370    4.761044   14.158863    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.645486    6.611993   15.029044    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.842332    4.375403   15.032512    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.430191    6.228950   15.815803    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.135792    5.898883   16.681167    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.786104    5.475802   17.490581    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472244    5.126492   18.237141    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.045313    4.777166   18.956093    ( 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 18:06:46  -109.125658  -2.42
iter:   2 18:07:59  -109.373809  -2.97  -2.58
iter:   3 18:08:49  -109.345937c -3.18  -2.42
iter:   4 18:09:36  -108.963916  -3.78  -2.39
iter:   5 18:10:23  -108.959706  -4.50  -3.13
iter:   6 18:11:04  -108.957925c -4.52  -3.20
iter:   7 18:11:50  -108.956950c -4.78  -3.33
iter:   8 18:12:37  -108.956564c -5.21  -3.45
iter:   9 18:13:23  -108.955912c -5.26  -3.57
iter:  10 18:14:09  -108.957947c -5.46  -3.74
iter:  11 18:14:56  -108.955780c -5.74  -3.53
iter:  12 18:15:41  -108.955740c -6.11  -3.91
iter:  13 18:16:28  -108.955669c -6.07  -4.02c
iter:  14 18:17:16  -108.955606c -6.38  -4.25c
iter:  15 18:18:01  -108.955580c -6.61  -4.32c
iter:  16 18:18:48  -108.955626c -7.06  -4.45c
iter:  17 18:19:33  -108.955543c -7.24  -4.46c
iter:  18 18:20:20  -108.955586c -7.25  -4.42c
iter:  19 18:21:06  -108.955602c -7.47c -4.72c

Converged after 19 iterations.

Dipole moment: (-2.543505, 0.835697, -0.085052) |e|*Ang

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

Kinetic:       -192.021576
Potential:      +30.942419
External:        +0.000000
XC:             +55.836362
Entropy (-ST):   -2.044468
Local:           -2.690574
--------------------------
Free energy:   -109.977836
Extrapolated:  -108.955602

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51651    1.40977
  0   283     -0.49141    1.30030
  0   284     -0.48228    1.25821
  0   285     -0.44222    1.06381

  1   282     -0.49795    1.32976
  1   283     -0.45400    1.12219
  1   284     -0.44123    1.05887
  1   285     -0.40379    0.87246


Fermi level: -0.42944

No gap

Forces in eV/Ang:
  0 Pd   -0.00631   -0.00719   -0.00708
  1 Pd    0.01347   -0.02315    0.00334
  2 Pd   -0.02384   -0.00491    0.01072
  3 Pd   -0.00139    0.00113    0.03433
  4 Au   -0.00198   -0.00291   -0.02161
  5 Pd    0.01488    0.00224    0.01926
  6 Pd    0.00909    0.01183    0.00976
  7 Pd    0.02371   -0.01283    0.01536
  8 Au   -0.05759    0.00456    0.00655
  9 Pd   -0.00237    0.01166    0.00417
 10 Pd    0.00606    0.02012   -0.06556
 11 Pd   -0.03237    0.01784   -0.03399
 12 Pd    0.00763   -0.01113    0.04532
 13 Pd    0.03102    0.00069   -0.00031
 14 Pd    0.00828   -0.01917    0.01491
 15 Pd    0.02542   -0.04011   -0.02265
 16 Pd    0.03985    0.01579   -0.01580
 17 Pd   -0.01307    0.00867   -0.01514
 18 Pd    0.01952   -0.01000    0.00709
 19 Au   -0.03073    0.02763    0.01749
 20 Au   -0.00552    0.01154    0.00108
 21 Pd   -0.00152   -0.00412   -0.01813
 22 Pd    0.00018    0.00247   -0.03063
 23 Pd    0.00308    0.02777   -0.02524
 24 Pd   -0.01686    0.01521    0.02048
 25 Au   -0.00667    0.00548    0.03163
 26 Pd    0.02456   -0.02436   -0.00162
 27 Pd    0.03806    0.01847    0.02726
 28 Au   -0.02565    0.01083    0.02236
 29 Au    0.00933    0.01138   -0.04711
 30 Pd   -0.03065    0.00997   -0.01205
 31 Au    0.01545   -0.03982    0.03640
 32 Pd    0.00447   -0.00491    0.02828
 33 Pd    0.01631   -0.00034   -0.02665
 34 Pd   -0.02314   -0.01269   -0.03056
 35 Pd   -0.01767   -0.00297    0.02514
 36 Pd   -0.01852   -0.03041   -0.03495
 37 Pd    0.00186    0.01615    0.03439

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                                               
                         Pd                    
                   PPd             Pd          
              Pd             Pd                
        Au    Pd      Pd     Au                
                Pd     Pd             Au       
                 Pd             Pd             
           Pd             Pd                   
                   APd    Pd       Au          
             Au     Pd      Pd                 
              Pd      Pd     Pd                
        Pd      Pd     Pd             Au       
                 Pd             Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.355465    0.015465   10.219591    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.150178    2.162162   10.138775    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564180    4.031253   10.824984    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802125    1.861034   10.873680    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.249337    3.641928   11.482438    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452897    1.456794   11.618445    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925517    3.292722   12.554428    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133623    1.127728   12.568446    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689605    2.911717   13.348415    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882610    0.750212   13.336978    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406001    2.561226   14.169416    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.617033    0.373399   14.161101    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070130    2.193406   14.999779    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254821   -0.004721   15.017217    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794737    1.828042   15.841607    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603502    4.018637   15.819961    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511361    1.458688   16.590267    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314639    3.656913   16.568270    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171433    1.107119   17.547829    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.980226    3.304952   17.625209    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.889037    0.729824   18.448220    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713656    2.910369   18.258215    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.627876    0.387344   19.027317    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.336917    2.580845   18.964881    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.830379    4.369207   10.090616    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.735209    6.555240    9.925507    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378016    6.274756   10.832904    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.990058    5.846539   11.662464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.707988    5.512922   12.500906    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.536461    5.138802   13.319997    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.211747    4.762430   14.154216    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.649079    6.605505   15.036916    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.844410    4.372838   15.040500    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.432637    6.229407   15.812387    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.137590    5.896791   16.678463    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785082    5.473965   17.498041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465616    5.123072   18.229656    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.038311    4.780489   18.957100    ( 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 18:22:16  -108.996040  -2.90
iter:   2 18:23:02  -109.528062  -3.33  -2.91
iter:   3 18:23:47  -108.968408  -3.66  -2.34
iter:   4 18:24:33  -108.965347  -4.51  -3.24
iter:   5 18:25:18  -108.964009c -5.02  -3.37
iter:   6 18:26:04  -108.963568c -5.08  -3.48
iter:   7 18:26:55  -108.963368c -5.23  -3.63
iter:   8 18:27:49  -108.963731c -5.63  -3.80
iter:   9 18:28:37  -108.963156c -5.85  -3.84
iter:  10 18:29:23  -108.963196c -5.98  -3.90
iter:  11 18:30:20  -108.963059c -6.22  -4.09c
iter:  12 18:31:06  -108.962993c -6.58  -4.24c
iter:  13 18:31:52  -108.962972c -6.75  -4.36c
iter:  14 18:32:38  -108.962950c -6.89  -4.52c
iter:  15 18:33:23  -108.963002c -7.25  -4.62c
iter:  16 18:34:09  -108.962939c -7.52c -4.59c

Converged after 16 iterations.

Dipole moment: (-2.937929, 0.975877, -0.101094) |e|*Ang

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

Kinetic:       -191.819380
Potential:      +30.737128
External:        +0.000000
XC:             +55.825627
Entropy (-ST):   -2.041636
Local:           -2.685497
--------------------------
Free energy:   -109.983757
Extrapolated:  -108.962939

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51944    1.41380
  0   283     -0.49204    1.29423
  0   284     -0.48291    1.25200
  0   285     -0.44196    1.05272

  1   282     -0.49986    1.32950
  1   283     -0.45626    1.12366
  1   284     -0.44257    1.05575
  1   285     -0.40631    0.87518


Fermi level: -0.43140

No gap

Forces in eV/Ang:
  0 Pd   -0.02647    0.00189   -0.00574
  1 Pd   -0.00516    0.00247    0.00699
  2 Pd   -0.00358   -0.01699    0.01168
  3 Pd    0.00134   -0.01105    0.02347
  4 Au    0.02972    0.00032   -0.01146
  5 Pd    0.00896   -0.01005    0.01710
  6 Pd   -0.02383   -0.00154    0.00532
  7 Pd    0.02287    0.00767   -0.01966
  8 Au   -0.01186   -0.00054    0.01007
  9 Pd   -0.00458    0.00565    0.01590
 10 Pd    0.00428   -0.00603   -0.02000
 11 Pd    0.00956    0.01834   -0.00492
 12 Pd   -0.00586    0.00585   -0.00024
 13 Pd   -0.01132    0.01840    0.00384
 14 Pd    0.01208   -0.00525    0.00358
 15 Pd    0.01074   -0.02656   -0.01688
 16 Pd    0.02531   -0.00073   -0.01475
 17 Pd   -0.00981    0.00508    0.01128
 18 Pd   -0.01506   -0.01324   -0.00296
 19 Au   -0.02176    0.01917    0.00477
 20 Au    0.00020   -0.00034   -0.01085
 21 Pd   -0.00031   -0.00029   -0.02372
 22 Pd    0.00143   -0.00729   -0.03479
 23 Pd    0.00841    0.00663   -0.01700
 24 Pd   -0.01413   -0.00225    0.01653
 25 Au   -0.00099    0.00666    0.03695
 26 Pd    0.02612   -0.01094   -0.01235
 27 Pd    0.01737    0.02268    0.00878
 28 Au   -0.00394   -0.00124    0.02114
 29 Au   -0.00423    0.00305   -0.01701
 30 Pd    0.00501    0.00332   -0.00333
 31 Au    0.01364   -0.02732    0.01747
 32 Pd   -0.02100   -0.00727    0.01649
 33 Pd    0.01091    0.00381   -0.02330
 34 Pd   -0.03248    0.00192   -0.01760
 35 Pd   -0.01689    0.00017    0.00924
 36 Pd    0.01159   -0.00721   -0.03054
 37 Pd    0.00461    0.02016    0.01506

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.488    17.487   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     92.212    92.212   1.4% ||
Hamiltonian:                                12.383     0.079   0.0% |
 Atomic:                                     1.765     0.871   0.0% |
  XC Correction:                             0.894     0.894   0.0% |
 Calculate atomic Hamiltonians:              6.652     6.652   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 3.837     3.837   0.1% |
LCAO initialization:                        63.798     0.397   0.0% |
 LCAO eigensolver:                           4.376     0.002   0.0% |
  Calculate projections:                     0.034     0.034   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.068     0.068   0.0% |
  Orbital Layouts:                           0.363     0.363   0.0% |
  Potential matrix:                          3.852     3.852   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              57.820    57.820   0.9% |
 Set positions (LCAO WFS):                   1.205     0.316   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.599     0.599   0.0% |
  ST tci:                                    0.223     0.223   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.713     0.713   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                6274.844   324.359   5.0% |-|
 Davidson:                                5099.989  1009.059  15.5% |-----|
  Apply H:                                 540.995   527.931   8.1% |--|
   HMM T:                                   13.064    13.064   0.2% |
  Subspace diag:                           887.722     0.050   0.0% |
   calc_h_matrix:                          657.070   125.984   1.9% ||
    Apply H:                               531.085   517.210   8.0% |--|
     HMM T:                                 13.875    13.875   0.2% |
   diagonalize:                             24.259    24.259   0.4% |
   rotate_psi:                             206.343   206.343   3.2% ||
  calc. matrices:                         1841.729   789.652  12.2% |----|
   Apply H:                               1052.077  1025.960  15.8% |-----|
    HMM T:                                  26.117    26.117   0.4% |
  diagonalize:                             453.083   453.083   7.0% |--|
  rotate_psi:                              367.402   367.402   5.7% |-|
 Density:                                  516.004     0.010   0.0% |
  Atomic density matrices:                   6.038     6.038   0.1% |
  Mix:                                     215.261   215.261   3.3% ||
  Multipole moments:                         0.137     0.137   0.0% |
  Pseudo density:                          294.558   294.550   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              316.289     2.190   0.0% |
  Atomic:                                   57.411    36.866   0.6% |
   XC Correction:                           20.545    20.545   0.3% |
  Calculate atomic Hamiltonians:           161.716   161.716   2.5% ||
  Communicate:                               1.928     1.928   0.0% |
  Poisson:                                   1.237     1.237   0.0% |
  XC 3D grid:                               91.807    91.807   1.4% ||
 Orthonormalize:                            18.203     0.004   0.0% |
  calc_s_matrix:                             2.565     2.565   0.0% |
  inverse-cholesky:                          0.296     0.296   0.0% |
  projections:                              10.590    10.590   0.2% |
  rotate_psi_s:                              4.748     4.748   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      31.715    31.715   0.5% |
-------------------------------------------------------------------
Total:                                              6493.188 100.0%

Memory usage: 899.21 MiB
Date: Sat Mar 25 18:34:26 2023
