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

User:   lacmarco@node248.cluster
Date:   Sun Mar 26 05:51:03 2023
Arch:   x86_64
Pid:    69787
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: 172.74 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             Au    Pd          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                APd             Pd             
           Pd             Pd                   
                   PAu    Pd                   
              Pd    Au       Pd    Pd          
              Pd      Pd     Pd                
        Pd             Au             Pd       
                PAu             Pd             
           Pd                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     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 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 Au     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 Au     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 Au     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 Au     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 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 Pd    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 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    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 Au     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 05:52:43  -140.654417
iter:   2 05:53:21  -130.951803  -1.31  -1.20
iter:   3 05:53:59  -126.423676  -1.53  -1.27
iter:   4 05:54:36  -155.796992  -0.69  -1.31
iter:   5 05:55:14  -118.692034  -1.02  -1.30
iter:   6 05:55:52  -112.931769  -1.77  -1.73
iter:   7 05:56:30  -112.057378  -2.25  -1.78
iter:   8 05:57:07  -110.010059  -1.95  -1.83
iter:   9 05:57:45  -108.941124  -2.60  -1.92
iter:  10 05:58:22  -108.803350  -2.54  -2.02
iter:  11 05:58:59  -108.738164c -2.94  -2.15
iter:  12 05:59:37  -108.795392c -3.25  -2.24
iter:  13 06:00:15  -108.629078c -3.17  -2.29
iter:  14 06:00:52  -108.539633c -3.16  -2.38
iter:  15 06:01:30  -108.501664c -3.42  -2.58
iter:  16 06:02:09  -108.471464c -3.99  -2.67
iter:  17 06:02:47  -108.464981c -4.18  -2.83
iter:  18 06:03:25  -108.459061c -4.07  -2.91
iter:  19 06:04:04  -108.460801c -4.48  -3.04
iter:  20 06:04:42  -108.459507c -5.04  -3.08
iter:  21 06:05:20  -108.458939c -4.83  -3.18
iter:  22 06:05:58  -108.459045c -5.21  -3.52
iter:  23 06:06:36  -108.458679c -5.98  -3.65
iter:  24 06:07:14  -108.458718c -6.02  -3.77
iter:  25 06:07:52  -108.458777c -6.03  -3.90
iter:  26 06:08:30  -108.458819c -6.47  -4.08c
iter:  27 06:09:08  -108.458806c -6.68  -4.15c
iter:  28 06:09:46  -108.458735c -7.09  -4.25c
iter:  29 06:10:24  -108.458704c -6.96  -4.36c
iter:  30 06:11:02  -108.458671c -7.40  -4.49c
iter:  31 06:11:40  -108.458684c -7.72c -4.52c

Converged after 31 iterations.

Dipole moment: (-0.099805, -0.403975, 0.095988) |e|*Ang

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

Kinetic:       -174.204408
Potential:      +15.279163
External:        +0.000000
XC:             +54.238167
Entropy (-ST):   -2.104237
Local:           -2.719488
--------------------------
Free energy:   -109.510803
Extrapolated:  -108.458684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50140    1.37399
  0   283     -0.48512    1.30197
  0   284     -0.46880    1.22607
  0   285     -0.44394    1.10536

  1   282     -0.48907    1.31981
  1   283     -0.47654    1.26247
  1   284     -0.45760    1.17232
  1   285     -0.43076    1.03986


Fermi level: -0.42279

No gap

Forces in eV/Ang:
  0 Au    0.13174   -0.18596   -0.15740
  1 Pd    0.25646    0.13178    0.24232
  2 Pd   -0.03511    0.21193    0.05736
  3 Pd   -0.14261    0.10113    0.05863
  4 Pd    0.03244    0.37325   -0.39298
  5 Au   -0.50334    0.01131   -0.83389
  6 Pd    0.05439    0.14855   -0.03455
  7 Au    0.47466    0.12268   -0.14860
  8 Pd   -0.29399    0.00457   -0.08860
  9 Pd    0.16870   -0.03224    0.12847
 10 Au    0.01874    0.35430    0.20972
 11 Pd   -0.37750   -0.22336    0.14291
 12 Pd    0.32727    0.14386    0.10890
 13 Au    0.09792   -0.23309    0.12027
 14 Pd   -0.18386   -0.14269   -0.04420
 15 Au   -0.16688    0.12826    0.11463
 16 Pd   -0.00419    0.07673    0.13980
 17 Pd    0.18315   -0.11074    0.31540
 18 Pd    0.26115    0.20972    0.35050
 19 Pd    0.08899   -0.16405    0.25080
 20 Pd   -0.17567   -0.00853   -0.13310
 21 Pd   -0.10739    0.01292   -0.01827
 22 Au   -0.06664    0.17722    0.37172
 23 Pd   -0.00204    0.13478   -0.39172
 24 Pd   -0.00614   -0.16526    0.28948
 25 Pd    0.25688   -0.09928    0.06879
 26 Pd   -0.20490   -0.08538    0.05747
 27 Pd   -0.27951   -0.53587   -0.22063
 28 Pd    0.14007   -0.26014   -0.01688
 29 Pd    0.02844    0.23532   -0.20044
 30 Pd   -0.02925   -0.04714   -0.18766
 31 Pd    0.09710    0.15231   -0.03372
 32 Pd   -0.00680   -0.18778   -0.13238
 33 Pd   -0.13811    0.09344   -0.23737
 34 Au    0.26570   -0.08949    0.52533
 35 Pd    0.12255    0.01967    0.10996
 36 Pd   -0.03064   -0.06055    0.03044
 37 Pd   -0.25199   -0.21415   -0.43970

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.292823   -0.018596   10.053274    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100127    2.211390   10.093246    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583889    4.051248   10.893975    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778306    1.841956   10.894102    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282892    3.701011   11.668167    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.434483    1.466605   11.624075    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977337    3.312173   12.523235    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.224531    1.111374   12.511830    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.660585    2.931406   13.337055    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912022    0.729513   13.358761    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.384107    2.600011   14.186112    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.549650    0.344033   14.179431    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.107209    2.212598   14.995255    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.289441   -0.023309   14.996392    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774182    1.817575   15.799171    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.570712    4.042882   15.815054    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484398    1.473147   16.636796    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297964    3.652613   16.654356    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203180    1.120078   17.477091    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980797    3.280913   17.467121    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877584    0.731884   18.247956    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679245    2.932241   18.259440    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.580736    0.384091   19.117664    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382029    2.578059   19.041319    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868700    4.379898   10.097962    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689834    6.584708   10.075893    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361742    6.219730   10.893986    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.046530    5.808312   11.685402    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.780737    5.469516   12.525002    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487660    5.152693   13.325871    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174140    4.758078   14.146374    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673857    6.609867   14.980994    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.868634    4.377646   14.971127    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.368421    6.237611   15.779854    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.101051    5.852950   16.675349    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778985    5.497497   17.453037    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481752    5.123107   18.264310    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.151866    4.741377   19.036522    ( 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 06:12:41  -112.904892  -1.34
iter:   2 06:13:22  -114.611634  -1.82  -1.92
iter:   3 06:14:04  -111.978422  -2.07  -1.83
iter:   4 06:14:44  -109.266895  -2.57  -1.96
iter:   5 06:15:25  -108.995777  -2.84  -2.29
iter:   6 06:16:06  -108.852439  -2.96  -2.44
iter:   7 06:16:48  -108.771577c -3.39  -2.59
iter:   8 06:17:29  -108.761195c -3.93  -2.83
iter:   9 06:18:11  -108.755484c -4.41  -2.93
iter:  10 06:18:52  -108.751507c -4.23  -3.02
iter:  11 06:19:33  -108.759515c -4.65  -3.19
iter:  12 06:20:14  -108.758865c -4.82  -3.11
iter:  13 06:20:56  -108.752002c -5.08  -3.10
iter:  14 06:21:37  -108.750739c -5.01  -3.37
iter:  15 06:22:18  -108.750816c -5.20  -3.60
iter:  16 06:22:59  -108.750656c -5.70  -3.75
iter:  17 06:23:40  -108.750636c -5.89  -3.85
iter:  18 06:24:22  -108.750817c -6.08  -3.93
iter:  19 06:25:03  -108.750474c -6.28  -3.75
iter:  20 06:25:43  -108.750400c -6.77  -4.02c
iter:  21 06:26:24  -108.750373c -6.81  -4.12c
iter:  22 06:27:06  -108.750364c -6.60  -4.20c
iter:  23 06:27:47  -108.750411c -6.90  -4.38c
iter:  24 06:28:28  -108.750407c -7.12  -4.54c
iter:  25 06:29:09  -108.750437c -7.42c -4.44c

Converged after 25 iterations.

Dipole moment: (-1.335879, 1.004112, -0.074428) |e|*Ang

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

Kinetic:       -182.869286
Potential:      +22.852373
External:        +0.000000
XC:             +55.041690
Entropy (-ST):   -2.101412
Local:           -2.724507
--------------------------
Free energy:   -109.801143
Extrapolated:  -108.750437

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51310    1.38711
  0   283     -0.49533    1.30911
  0   284     -0.47343    1.20703
  0   285     -0.44828    1.08411

  1   282     -0.49768    1.31970
  1   283     -0.47632    1.22083
  1   284     -0.46142    1.14890
  1   285     -0.43998    1.04277


Fermi level: -0.43142

No gap

Forces in eV/Ang:
  0 Au    0.17268   -0.11442    0.04224
  1 Pd    0.12554    0.04888    0.06503
  2 Pd    0.00221    0.06820   -0.01747
  3 Pd   -0.14108    0.02341   -0.00887
  4 Pd   -0.12736   -0.07719   -0.22114
  5 Au    0.05852   -0.05141   -0.23862
  6 Pd   -0.02731    0.05384    0.08613
  7 Au   -0.21917    0.01370    0.07095
  8 Pd    0.08049   -0.07480    0.01646
  9 Pd    0.01291    0.01406    0.02119
 10 Au   -0.02930   -0.12733   -0.18894
 11 Pd    0.15661    0.11280   -0.06378
 12 Pd   -0.01151    0.02183    0.02379
 13 Au   -0.03157    0.06772   -0.05518
 14 Pd    0.04109    0.03147    0.03404
 15 Au   -0.05729    0.02707   -0.03437
 16 Pd    0.01292   -0.10623    0.01474
 17 Pd    0.08078    0.02657   -0.07611
 18 Pd    0.08634    0.01941    0.17156
 19 Pd    0.15065   -0.05265    0.18033
 20 Pd    0.00865   -0.05605    0.00710
 21 Pd   -0.09803   -0.03074    0.00808
 22 Au   -0.11262    0.07446    0.14038
 23 Pd   -0.07212    0.02846   -0.13763
 24 Pd    0.03534   -0.03224    0.09151
 25 Pd    0.10471   -0.06939   -0.01204
 26 Pd   -0.08485    0.02749   -0.07501
 27 Pd   -0.06356    0.10404   -0.17694
 28 Pd   -0.01255    0.03579    0.02610
 29 Pd   -0.06135   -0.06601   -0.02147
 30 Pd    0.01922    0.02500    0.06823
 31 Pd   -0.07707   -0.00072   -0.02583
 32 Pd   -0.01903   -0.01347    0.05423
 33 Pd    0.11602   -0.02508    0.08431
 34 Au    0.11891    0.09845    0.14586
 35 Pd    0.07191    0.02332    0.07317
 36 Pd   -0.02544    0.06963   -0.02450
 37 Pd   -0.18174   -0.12397   -0.11666

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.314403   -0.034754   10.054978    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118844    2.219279   10.105005    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583471    4.062785   10.893124    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.760017    1.846452   10.894226    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269419    3.699511   11.636304    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.431466    1.461133   11.581968    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975342    3.320927   12.532109    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.209241    1.115201   12.516875    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.663944    2.923220   13.337205    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916629    0.730460   13.363526    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.381220    2.592609   14.169170    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.559854    0.352297   14.175072    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.112105    2.217724   14.999938    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.287796   -0.020214   14.992557    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775260    1.818365   15.802102    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.561232    4.048293   15.813414    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485747    1.462845   16.641062    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310350    3.653464   16.651884    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217651    1.126178   17.502671    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999134    3.271998   17.491791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875229    0.725524   18.246233    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666380    2.929085   18.259989    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.567026    0.395666   19.140195    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374015    2.583746   19.018716    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872492    4.373218   10.113538    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.706256    6.575162   10.075858    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.348497    6.221160   10.886774    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.034232    5.809717   11.661675    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.781990    5.468570   12.527570    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.481412    5.149829   13.319718    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175714    4.759955   14.150383    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667164    6.612658   14.977502    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866401    4.372616   14.974630    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378648    6.236598   15.784703    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.119210    5.862151   16.701383    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789248    5.500447   17.463202    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478361    5.129665   18.262175    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.127017    4.723631   19.015333    ( 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 06:30:09  -109.834146  -2.08
iter:   2 06:30:50  -112.659589  -2.13  -2.19
iter:   3 06:31:32  -109.817128  -2.45  -1.97
iter:   4 06:32:12  -108.890965  -3.23  -2.25
iter:   5 06:32:53  -108.854119  -3.69  -2.81
iter:   6 06:33:33  -108.840445c -4.36  -2.91
iter:   7 06:34:13  -108.835027c -4.39  -3.10
iter:   8 06:34:53  -108.833888c -4.62  -3.26
iter:   9 06:35:33  -108.833890c -5.04  -3.38
iter:  10 06:36:14  -108.834299c -5.26  -3.40
iter:  11 06:36:54  -108.832888c -5.44  -3.43
iter:  12 06:37:34  -108.832608c -5.34  -3.60
iter:  13 06:38:15  -108.832403c -5.75  -3.68
iter:  14 06:39:02  -108.832401c -6.12  -3.88
iter:  15 06:39:43  -108.832246c -6.15  -3.98
iter:  16 06:40:24  -108.832311c -6.17  -4.13c
iter:  17 06:41:05  -108.832237c -6.65  -4.17c
iter:  18 06:41:46  -108.832216c -6.95  -4.25c
iter:  19 06:42:27  -108.832209c -7.15  -4.31c
iter:  20 06:43:08  -108.832191c -7.02  -4.41c
iter:  21 06:43:48  -108.832192c -7.21  -4.52c
iter:  22 06:44:29  -108.832228c -7.57c -4.66c

Converged after 22 iterations.

Dipole moment: (-1.627870, 1.460766, -0.131701) |e|*Ang

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

Kinetic:       -185.206263
Potential:      +24.739241
External:        +0.000000
XC:             +55.395333
Entropy (-ST):   -2.090902
Local:           -2.715088
--------------------------
Free energy:   -109.877679
Extrapolated:  -108.832228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51991    1.38347
  0   283     -0.50673    1.32587
  0   284     -0.47716    1.18808
  0   285     -0.45330    1.07092

  1   282     -0.50209    1.30497
  1   283     -0.48065    1.20485
  1   284     -0.46474    1.12754
  1   285     -0.44812    1.04513


Fermi level: -0.43909

No gap

Forces in eV/Ang:
  0 Au    0.18710   -0.06935    0.00742
  1 Pd    0.02593   -0.01284    0.04164
  2 Pd   -0.02028   -0.04300   -0.02861
  3 Pd   -0.01092   -0.00051    0.01899
  4 Pd   -0.05633   -0.05670   -0.10613
  5 Au    0.00348   -0.02105   -0.17370
  6 Pd   -0.07946    0.01783    0.09437
  7 Au   -0.07677   -0.00853   -0.00085
  8 Pd    0.06963   -0.04439   -0.03221
  9 Pd   -0.05549    0.02439    0.00236
 10 Au   -0.02619   -0.01113   -0.09041
 11 Pd    0.08102    0.02676   -0.08104
 12 Pd   -0.05560   -0.01510    0.03723
 13 Au   -0.01573    0.01985    0.03119
 14 Pd    0.05597   -0.01245    0.02194
 15 Au    0.08096   -0.04000   -0.03735
 16 Pd    0.02867   -0.03185   -0.02565
 17 Pd    0.01094   -0.01150   -0.20973
 18 Pd    0.01930   -0.00102    0.06575
 19 Pd    0.05041    0.03022    0.09566
 20 Pd    0.04791   -0.05421    0.03099
 21 Pd   -0.00935   -0.00822    0.01629
 22 Au   -0.06746    0.02586    0.07294
 23 Pd   -0.10685   -0.00989   -0.04705
 24 Pd    0.04649    0.00377    0.02696
 25 Pd   -0.01568    0.01436    0.00838
 26 Pd    0.00217    0.05509   -0.04622
 27 Pd   -0.06642    0.06575   -0.06234
 28 Pd   -0.04900    0.07041    0.03378
 29 Pd    0.03435   -0.03227    0.04472
 30 Pd   -0.02372    0.02815    0.00859
 31 Pd   -0.03767   -0.00838    0.00698
 32 Pd   -0.03356    0.05541    0.08471
 33 Pd    0.08203   -0.03050    0.04254
 34 Au    0.08563    0.08947    0.05822
 35 Pd    0.03310    0.01011    0.06356
 36 Pd   -0.04055    0.03528   -0.03513
 37 Pd   -0.10084   -0.05483    0.01329

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.360023   -0.057798   10.054813    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136604    2.222948   10.121806    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579186    4.064186   10.888527    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.746784    1.850120   10.898484    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253237    3.694326   11.595845    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.423123    1.454853   11.517989    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961207    3.330656   12.552614    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.195091    1.117445   12.517072    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673502    2.911381   13.330324    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911711    0.734737   13.368237    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.375451    2.592162   14.147884    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573623    0.357853   14.160778    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.109655    2.219783   15.010433    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.285656   -0.018617   14.997870    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782901    1.814473   15.806772    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.568188    4.045899   15.807732    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491393    1.453207   16.640778    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321211    3.650240   16.618524    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232179    1.132169   17.532258    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.018522    3.270385   17.524694    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879848    0.712690   18.248833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.656675    2.926245   18.262851    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.547308    0.408648   19.169822    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.351213    2.586867   18.993296    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882463    4.368074   10.130385    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.715571    6.571406   10.078326    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.339181    6.230278   10.875887    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012264    5.814038   11.635537    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.776097    5.476598   12.534536    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484708    5.146204   13.321500    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.171915    4.765140   14.151135    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658622    6.614844   14.976469    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.859291    4.377025   14.989291    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396141    6.232120   15.791099    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.147294    5.881151   16.732460    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.802031    5.503995   17.481090    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469091    5.138260   18.255389    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.093100    4.701917   19.000498    ( 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 06:45:28  -109.831694  -1.92
iter:   2 06:46:08  -109.413918  -2.27  -2.20
iter:   3 06:46:49  -108.940955  -3.07  -2.40
iter:   4 06:47:30  -109.039852  -3.56  -2.76
iter:   5 06:48:10  -108.905809c -3.90  -2.57
iter:   6 06:48:50  -108.898432c -4.14  -2.97
iter:   7 06:49:31  -108.895667c -4.37  -3.11
iter:   8 06:50:12  -108.894448c -4.57  -3.24
iter:   9 06:50:52  -108.893498c -4.88  -3.37
iter:  10 06:51:33  -108.893427c -5.01  -3.55
iter:  11 06:52:13  -108.894321c -5.34  -3.68
iter:  12 06:52:54  -108.893356c -5.73  -3.57
iter:  13 06:53:34  -108.893071c -5.86  -3.81
iter:  14 06:54:14  -108.893114c -5.86  -3.93
iter:  15 06:54:55  -108.892981c -6.21  -4.03c
iter:  16 06:55:35  -108.892946c -6.53  -4.12c
iter:  17 06:56:15  -108.892948c -6.69  -4.19c
iter:  18 06:56:55  -108.893000c -6.72  -4.24c
iter:  19 06:57:36  -108.892934c -6.99  -4.20c
iter:  20 06:58:15  -108.892996c -7.26  -4.43c
iter:  21 06:58:55  -108.892969c -7.25  -4.48c
iter:  22 06:59:35  -108.892992c -7.27  -4.57c
iter:  23 07:00:15  -108.892996c -7.53c -4.76c

Converged after 23 iterations.

Dipole moment: (-1.201905, 2.365527, -0.241700) |e|*Ang

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

Kinetic:       -187.873022
Potential:      +26.893231
External:        +0.000000
XC:             +55.827270
Entropy (-ST):   -2.074240
Local:           -2.703354
--------------------------
Free energy:   -109.930116
Extrapolated:  -108.892996

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53374    1.39308
  0   283     -0.51845    1.32660
  0   284     -0.48562    1.17311
  0   285     -0.46205    1.05696

  1   282     -0.51009    1.28874
  1   283     -0.48940    1.19136
  1   284     -0.47032    1.09803
  1   285     -0.45883    1.04088


Fermi level: -0.45065

No gap

Forces in eV/Ang:
  0 Au    0.08659   -0.00687   -0.04713
  1 Pd   -0.04998   -0.02046   -0.01483
  2 Pd   -0.01593   -0.03554   -0.00422
  3 Pd    0.04591   -0.01032    0.03190
  4 Pd   -0.00942   -0.02707    0.00278
  5 Au    0.06884   -0.02487   -0.07675
  6 Pd   -0.03762    0.01545    0.05392
  7 Au   -0.04803   -0.00794    0.01228
  8 Pd   -0.02268    0.03868   -0.02016
  9 Pd   -0.04335    0.00933    0.02574
 10 Au    0.01831   -0.03403   -0.09533
 11 Pd   -0.00991   -0.01226   -0.06166
 12 Pd   -0.02114   -0.03855    0.03329
 13 Au   -0.02315    0.02102    0.01546
 14 Pd    0.02553   -0.01340   -0.01625
 15 Au    0.02224   -0.03190   -0.00935
 16 Pd    0.00234   -0.00572   -0.04573
 17 Pd    0.02068    0.01135   -0.06375
 18 Pd   -0.01193    0.04072   -0.01224
 19 Pd   -0.07510    0.06343   -0.00787
 20 Pd    0.04627    0.00622    0.02280
 21 Pd    0.05781    0.01454    0.00125
 22 Au    0.01155   -0.05107   -0.00840
 23 Pd   -0.07487   -0.01189    0.00842
 24 Pd    0.01781   -0.00097    0.01168
 25 Pd   -0.02574    0.03306    0.02844
 26 Pd    0.01647    0.01213    0.00511
 27 Pd   -0.01065    0.02600    0.03316
 28 Pd   -0.03163    0.00926    0.04410
 29 Pd    0.02472    0.05064   -0.00844
 30 Pd   -0.00443    0.04054   -0.04203
 31 Pd    0.04771   -0.03708    0.04956
 32 Pd    0.02574    0.00802    0.07733
 33 Pd    0.05087    0.01143    0.00691
 34 Au   -0.06443    0.01410    0.05523
 35 Pd    0.01883   -0.03195    0.02309
 36 Pd    0.00448   -0.03023   -0.02629
 37 Pd   -0.03067    0.00682    0.02294

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.382564   -0.065539   10.049047    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136805    2.222390   10.125167    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576300    4.061934   10.887074    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.747179    1.850309   10.903305    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247172    3.690299   11.583513    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.428829    1.449875   11.489403    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953654    3.335806   12.564344    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.185052    1.117585   12.519084    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672663    2.912704   13.326419    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906292    0.736797   13.373103    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.376197    2.587405   14.130105    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575966    0.358247   14.150062    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.107677    2.216352   15.017316    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.282322   -0.015635   15.000446    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787415    1.811992   15.806034    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.570784    4.042424   15.805412    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492958    1.449354   16.635892    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327749    3.650961   16.604298    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.235834    1.139400   17.540415    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015704    3.276412   17.533783    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885856    0.710082   18.251721    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.659981    2.927062   18.263614    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.542949    0.406726   19.178080    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.336542    2.586960   18.985829    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887085    4.365843   10.137561    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.716773    6.573308   10.082366    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.337338    6.233621   10.873497    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.004661    5.817538   11.631025    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.771433    5.478832   12.541602    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487578    5.151605   13.319737    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170801    4.771290   14.146437    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662013    6.611317   14.981809    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860736    4.377951   15.001892    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.406952    6.232627   15.793526    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.147689    5.887695   16.749437    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.808356    5.501207   17.488905    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467333    5.137045   18.250608    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.079083    4.695858   18.996999    ( 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 07:01:15  -109.019956  -2.66
iter:   2 07:01:54  -109.022109  -3.16  -2.67
iter:   3 07:02:33  -109.065631c -3.60  -2.72
iter:   4 07:03:13  -108.914498c -4.11  -2.58
iter:   5 07:03:52  -108.911784c -4.77  -3.26
iter:   6 07:04:32  -108.910516c -4.86  -3.34
iter:   7 07:05:11  -108.909762c -5.05  -3.48
iter:   8 07:05:51  -108.909593c -5.47  -3.63
iter:   9 07:06:30  -108.909324c -5.48  -3.75
iter:  10 07:07:09  -108.909454c -5.83  -3.91
iter:  11 07:07:49  -108.909638c -6.16  -3.95
iter:  12 07:08:29  -108.909313c -6.35  -3.85
iter:  13 07:09:09  -108.909314c -6.39  -4.13c
iter:  14 07:09:50  -108.909267c -6.58  -4.31c
iter:  15 07:10:30  -108.909238c -6.95  -4.38c
iter:  16 07:11:10  -108.909200c -7.01  -4.44c
iter:  17 07:11:50  -108.909199c -7.48c -4.55c

Converged after 17 iterations.

Dipole moment: (-1.244524, 2.694469, -0.281506) |e|*Ang

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

Kinetic:       -188.401988
Potential:      +27.285692
External:        +0.000000
XC:             +55.934124
Entropy (-ST):   -2.069098
Local:           -2.692478
--------------------------
Free energy:   -109.943748
Extrapolated:  -108.909199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53857    1.39781
  0   283     -0.52203    1.32601
  0   284     -0.48811    1.16715
  0   285     -0.46566    1.05647

  1   282     -0.51427    1.29092
  1   283     -0.49263    1.18904
  1   284     -0.47217    1.08884
  1   285     -0.46166    1.03649


Fermi level: -0.45436

No gap

Forces in eV/Ang:
  0 Au    0.03212   -0.00194   -0.04788
  1 Pd   -0.03170   -0.00936    0.00355
  2 Pd   -0.00467   -0.00949    0.01181
  3 Pd    0.02711   -0.00864    0.03236
  4 Pd    0.01529    0.01107    0.02049
  5 Au    0.03973   -0.01431   -0.04510
  6 Pd   -0.01771   -0.01470    0.00118
  7 Au    0.02445   -0.02394   -0.01977
  8 Pd   -0.01024    0.03022   -0.01195
  9 Pd   -0.03973    0.00975    0.00561
 10 Au   -0.01894    0.03371   -0.02744
 11 Pd   -0.03120    0.01597   -0.03972
 12 Pd    0.00106   -0.02757    0.01355
 13 Au    0.00996   -0.01945    0.05513
 14 Pd   -0.00117   -0.00284    0.00524
 15 Au    0.05565   -0.03165   -0.02543
 16 Pd    0.00562    0.02860   -0.04156
 17 Pd   -0.03227   -0.00424   -0.01848
 18 Pd   -0.01975   -0.00068   -0.02371
 19 Pd   -0.02871    0.02658   -0.01830
 20 Pd    0.01565    0.03549   -0.00035
 21 Pd    0.01219   -0.00271   -0.01853
 22 Au    0.01674   -0.03165   -0.02021
 23 Pd   -0.02314   -0.01215    0.01075
 24 Pd   -0.00640   -0.00757    0.02373
 25 Pd   -0.00086    0.02275    0.05281
 26 Pd    0.00447   -0.00406    0.00712
 27 Pd    0.02969   -0.00426    0.01971
 28 Pd   -0.01565    0.00154    0.02636
 29 Pd    0.00836    0.01547   -0.00418
 30 Pd    0.00097    0.01004   -0.01765
 31 Pd    0.02653   -0.01998    0.05638
 32 Pd   -0.00932    0.01960    0.05736
 33 Pd    0.00041    0.00700   -0.01243
 34 Au   -0.01076    0.01914    0.00332
 35 Pd   -0.01894   -0.00393   -0.00171
 36 Pd    0.00749   -0.03318   -0.02556
 37 Pd   -0.00722   -0.00086    0.05352

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.396956   -0.069810   10.040640    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.133778    2.221447   10.127543    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574639    4.060626   10.888059    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.749581    1.849434   10.909491    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245765    3.689628   11.579563    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.437151    1.445493   11.470158    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948241    3.336236   12.569626    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.182478    1.114467   12.517860    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.671630    2.916706   13.323545    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898990    0.739027   13.375944    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373572    2.588956   14.117741    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574010    0.361803   14.139991    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.107100    2.211493   15.021964    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.282155   -0.016537   15.008429    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789257    1.811040   15.806811    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.578696    4.037098   15.800703    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494402    1.450811   16.628480    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.326561    3.650960   16.596064    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.235356    1.142239   17.541901    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012177    3.281727   17.536395    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890271    0.713576   18.252756    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.661863    2.926671   18.261359    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.542574    0.402344   19.179730    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.327272    2.585638   18.983119    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888199    4.363579   10.144516    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.718304    6.576395   10.091108    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.336325    6.234474   10.872882    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005415    5.819234   11.630283    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767482    5.480102   12.548140    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489060    5.155147   13.318140    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170789    4.775206   14.142938    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666235    6.607217   14.991387    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.859850    4.380747   15.015021    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.412141    6.233595   15.793523    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.147440    5.893688   16.757745    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.808798    5.499845   17.492251    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467538    5.132633   18.245059    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.071053    4.692227   19.001835    ( 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 07:12:50  -109.005755  -2.95
iter:   2 07:13:30  -110.735737  -2.90  -2.72
iter:   3 07:14:09  -108.938972  -3.27  -2.08
iter:   4 07:14:50  -108.919214  -4.18  -3.04
iter:   5 07:15:30  -108.918655c -4.83  -3.43
iter:   6 07:16:10  -108.917771c -5.06  -3.51
iter:   7 07:16:50  -108.917631c -5.30  -3.68
iter:   8 07:17:30  -108.917515c -5.71  -3.83
iter:   9 07:18:10  -108.917481c -5.85  -3.98
iter:  10 07:18:51  -108.917662c -6.20  -4.05c
iter:  11 07:19:31  -108.917448c -6.44  -3.94
iter:  12 07:20:12  -108.917366c -6.71  -4.27c
iter:  13 07:20:54  -108.917376c -6.69  -4.38c
iter:  14 07:21:34  -108.917352c -7.10  -4.59c
iter:  15 07:22:15  -108.917363c -7.44c -4.67c

Converged after 15 iterations.

Dipole moment: (-1.406749, 3.052074, -0.322361) |e|*Ang

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

Kinetic:       -188.548027
Potential:      +27.398615
External:        +0.000000
XC:             +55.957292
Entropy (-ST):   -2.067526
Local:           -2.691480
--------------------------
Free energy:   -109.951126
Extrapolated:  -108.917363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53978    1.39793
  0   283     -0.52293    1.32475
  0   284     -0.48821    1.16192
  0   285     -0.46680    1.05627

  1   282     -0.51628    1.29468
  1   283     -0.49406    1.19024
  1   284     -0.47205    1.08236
  1   285     -0.46221    1.03335


Fermi level: -0.45554

No gap

Forces in eV/Ang:
  0 Au    0.00390   -0.01372   -0.04293
  1 Pd   -0.00404   -0.00080    0.00195
  2 Pd    0.00288   -0.00338    0.01103
  3 Pd    0.01189   -0.00252    0.01752
  4 Pd    0.02113    0.02368    0.01091
  5 Au    0.00890   -0.00551   -0.02497
  6 Pd    0.00025   -0.01330    0.00575
  7 Au    0.01443   -0.01614    0.00107
  8 Pd   -0.02308    0.01206   -0.00328
  9 Pd   -0.00654    0.00293    0.02300
 10 Au    0.01541    0.00798   -0.01453
 11 Pd   -0.01570    0.01684   -0.01991
 12 Pd   -0.00556   -0.00166   -0.00464
 13 Au    0.01237   -0.00029    0.01062
 14 Pd   -0.01114    0.00426   -0.01158
 15 Au    0.00121    0.00301   -0.01666
 16 Pd   -0.00374    0.01290   -0.01937
 17 Pd    0.00049    0.00218    0.01499
 18 Pd   -0.00500    0.00342   -0.00557
 19 Pd   -0.01930    0.00452   -0.00854
 20 Pd   -0.00501    0.02075    0.00567
 21 Pd   -0.00936   -0.00830   -0.02032
 22 Au    0.01328   -0.00973   -0.02133
 23 Pd    0.00448   -0.02042    0.00393
 24 Pd   -0.01245   -0.00572    0.01764
 25 Pd    0.00453    0.00071    0.03400
 26 Pd    0.01589   -0.00268    0.00230
 27 Pd    0.02575   -0.00506    0.00239
 28 Pd   -0.00311   -0.01155    0.03298
 29 Pd   -0.00496    0.02299   -0.01140
 30 Pd   -0.00175   -0.00192   -0.00123
 31 Pd    0.01389   -0.01024    0.02340
 32 Pd   -0.00554   -0.01171    0.01240
 33 Pd   -0.00301    0.01383   -0.02823
 34 Au   -0.01971   -0.00370    0.01149
 35 Pd    0.00332    0.00511   -0.00492
 36 Pd   -0.00485   -0.00892   -0.01957
 37 Pd    0.00194   -0.00742    0.02163

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.242    15.242   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     71.483    71.483   1.3% ||
Hamiltonian:                                11.758     0.060   0.0% |
 Atomic:                                     2.066     0.744   0.0% |
  XC Correction:                             1.322     1.322   0.0% |
 Calculate atomic Hamiltonians:              5.189     5.189   0.1% |
 Communicate:                                0.138     0.138   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.037     0.037   0.0% |
 XC 3D grid:                                 4.267     4.267   0.1% |
LCAO initialization:                        52.127     0.489   0.0% |
 LCAO eigensolver:                           4.986     0.001   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.145     0.145   0.0% |
  Orbital Layouts:                           0.268     0.268   0.0% |
  Potential matrix:                          4.494     4.494   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              45.409    45.409   0.8% |
 Set positions (LCAO WFS):                   1.243     0.273   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.636     0.636   0.0% |
  ST tci:                                    0.257     0.257   0.0% |
  mktci:                                     0.075     0.075   0.0% |
PWDescriptor:                                0.455     0.455   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                5301.381   166.773   3.0% ||
 Davidson:                                4497.518   917.857  16.7% |------|
  Apply H:                                 444.664   435.745   7.9% |--|
   HMM T:                                    8.919     8.919   0.2% |
  Subspace diag:                           783.346     0.038   0.0% |
   calc_h_matrix:                          566.783   127.379   2.3% ||
    Apply H:                               439.403   429.663   7.8% |--|
     HMM T:                                  9.741     9.741   0.2% |
   diagonalize:                             15.517    15.517   0.3% |
   rotate_psi:                             201.008   201.008   3.7% ||
  calc. matrices:                         1663.628   782.914  14.3% |-----|
   Apply H:                                880.714   862.993  15.7% |-----|
    HMM T:                                  17.721    17.721   0.3% |
  diagonalize:                             309.812   309.812   5.6% |-|
  rotate_psi:                              378.212   378.212   6.9% |--|
 Density:                                  372.872     0.006   0.0% |
  Atomic density matrices:                   1.335     1.335   0.0% |
  Mix:                                     134.448   134.448   2.5% ||
  Multipole moments:                         0.109     0.109   0.0% |
  Pseudo density:                          236.973   236.967   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              246.378     1.465   0.0% |
  Atomic:                                   43.072    15.927   0.3% |
   XC Correction:                           27.145    27.145   0.5% |
  Calculate atomic Hamiltonians:           107.753   107.753   2.0% ||
  Communicate:                               4.416     4.416   0.1% |
  Poisson:                                   0.836     0.836   0.0% |
  XC 3D grid:                               88.836    88.836   1.6% ||
 Orthonormalize:                            17.840     0.003   0.0% |
  calc_s_matrix:                             2.807     2.807   0.1% |
  inverse-cholesky:                          0.262     0.262   0.0% |
  projections:                              10.035    10.035   0.2% |
  rotate_psi_s:                              4.734     4.734   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.228    32.228   0.6% |
-------------------------------------------------------------------
Total:                                              5484.703 100.0%

Memory usage: 919.23 MiB
Date: Sun Mar 26 07:22:27 2023
