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

User:   lacmarco@node063.cluster
Date:   Mon Mar 27 07:12:06 2023
Arch:   x86_64
Pid:    4898
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: -8387214.729386

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: 173.77 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 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: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Au                   
                   Pd                          
             Pd     Pd      Au     Au          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Au             
           Au             Pd                   
                   Pd     Au                   
             Au     Pd             Au          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 07:14:24  -143.683785
iter:   2 07:15:09  -136.235010  -1.33  -1.21
iter:   3 07:16:00  -150.195999  -1.44  -1.26
iter:   4 07:16:49  -129.456942  -1.47  -1.21
iter:   5 07:17:41  -120.244393  -0.65  -1.33
iter:   6 07:18:32  -115.996324  -1.65  -1.69
iter:   7 07:19:20  -114.516014  -2.25  -1.81
iter:   8 07:20:09  -114.957393  -2.02  -1.82
iter:   9 07:20:57  -112.450576  -2.42  -1.85
iter:  10 07:21:44  -111.591829  -2.44  -1.95
iter:  11 07:22:33  -111.636767  -2.40  -2.04
iter:  12 07:23:19  -111.426169c -2.97  -2.14
iter:  13 07:24:06  -111.460684c -3.26  -2.22
iter:  14 07:24:55  -112.002486  -2.81  -2.28
iter:  15 07:25:43  -111.257187  -3.32  -2.21
iter:  16 07:26:32  -111.172576  -3.45  -2.50
iter:  17 07:27:18  -111.164893c -4.14  -2.80
iter:  18 07:28:06  -111.151132c -3.85  -2.86
iter:  19 07:28:54  -111.149604c -4.42  -3.14
iter:  20 07:29:40  -111.151436c -4.96  -3.20
iter:  21 07:30:28  -111.153688c -5.02  -3.21
iter:  22 07:31:16  -111.147962c -4.93  -3.09
iter:  23 07:32:07  -111.147700c -5.26  -3.43
iter:  24 07:32:53  -111.147601c -5.64  -3.59
iter:  25 07:33:41  -111.147915c -5.89  -3.70
iter:  26 07:34:30  -111.148007c -6.04  -3.86
iter:  27 07:35:17  -111.148988c -6.29  -4.00c
iter:  28 07:36:05  -111.148111c -6.50  -3.87
iter:  29 07:37:13  -111.148118c -6.90  -4.14c
iter:  30 07:38:06  -111.148050c -6.68  -4.26c
iter:  31 07:38:54  -111.147933c -6.96  -4.35c
iter:  32 07:39:41  -111.147934c -7.53c -4.46c

Converged after 32 iterations.

Dipole moment: (1.335172, 0.683069, -0.124752) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -173.622544
Potential:      +11.362218
External:        +0.000000
XC:             +55.025386
Entropy (-ST):   -2.164564
Local:           -2.830712
--------------------------
Free energy:   -112.230216
Extrapolated:  -111.147934

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.35956    1.34495
  0   291     -0.34141    1.26264
  0   292     -0.32058    1.16331
  0   293     -0.30294    1.07642

  1   290     -0.36323    1.36101
  1   291     -0.34490    1.27880
  1   292     -0.31400    1.13111
  1   293     -0.27962    0.95999


Fermi level: -0.28762

No gap

Forces in eV/Ang:
  0 Pd    0.25401    0.08951    0.58462
  1 Pd    0.08990   -0.03303    0.46558
  2 Pd    0.16813    0.06439   -0.14599
  3 Pd   -0.08156   -0.01507   -0.03572
  4 Pd   -0.04254    0.01036   -0.25697
  5 Pd    0.08954   -0.08533   -0.30425
  6 Pd   -0.36849   -0.11569   -0.44245
  7 Pd   -0.16623    0.10593   -0.30697
  8 Au    0.36468   -0.26339   -0.30060
  9 Pd    0.05853   -0.17987   -0.26207
 10 Pd    0.05358    0.01178    0.05140
 11 Pd    0.16491   -0.26226   -0.03764
 12 Au   -0.42609   -0.18696   -0.07495
 13 Pd   -0.24849    0.21578   -0.13481
 14 Au    0.20820   -0.34898    0.37673
 15 Pd    0.42331    0.10879    0.08730
 16 Pd    0.09633    0.14055   -0.02303
 17 Pd   -0.22327   -0.21888   -0.01051
 18 Pd    0.10027    0.31541    0.32171
 19 Pd   -0.00257   -0.28576    0.60610
 20 Pd    0.12459   -0.00025    0.11360
 21 Pd    0.14379   -0.15062    0.10425
 22 Pd   -0.13485    0.25824   -0.05610
 23 Pd   -0.03125   -0.07203   -0.21700
 24 Pd   -0.07850   -0.04816    0.11767
 25 Pd    0.00094    0.05958   -0.03537
 26 Pd   -0.01825    0.01366    0.03679
 27 Pd   -0.30850   -0.05843   -0.32248
 28 Au   -0.00064    0.27318   -0.29779
 29 Pd    0.33741    0.08149    0.05661
 30 Pd   -0.29205    0.14907   -0.22081
 31 Pd    0.18153    0.02375    0.01065
 32 Au   -0.11386    0.19653   -0.13297
 33 Pd   -0.09699   -0.11378   -0.09529
 34 Au   -0.18609    0.26139   -0.01608
 35 Au    0.39701    0.12378    0.87854
 36 Pd   -0.06000   -0.04853   -0.05851
 37 Au   -0.16941   -0.09765    0.24314
 38 Pd   -0.20682    0.08084   -0.29642

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305049    0.008951   10.127476    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083469    2.194908   10.115572    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604213    4.036493   10.873640    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784410    1.830336   10.884667    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275394    3.664722   11.681767    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493769    1.456941   11.677039    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935047    3.285748   12.482444    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160441    1.109699   12.495992    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.726452    2.904610   13.315854    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901004    0.714750   13.319707    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387589    2.565759   14.170279    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603890    0.340143   14.161375    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.031871    2.179515   14.976869    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254798    0.021578   14.970883    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.813387    1.796945   15.841262    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.629731    4.040933   15.812319    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494448    1.479530   16.620512    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.257321    3.641798   16.621764    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187090    1.130646   17.474211    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971639    3.268741   17.502650    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907610    0.732712   18.272625    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704362    2.915886   18.271689    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573915    0.392193   19.074880    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379107    2.557378   19.058789    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861462    4.391607   10.080781    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664238    6.600592   10.065476    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.380406    6.229632   10.891918    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.043630    5.856055   11.675216    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766664    5.522847   12.496910    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.518556    5.137309   13.351575    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.147858    4.777698   14.143058    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.682297    6.597009   14.985429    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.857926    4.416076   14.971068    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372533    6.216887   15.794061    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.055870    5.888036   16.621207    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.806428    5.507907   17.529893    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478815    5.124307   18.255413    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.160122    4.753026   19.104803    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.951213    6.969087   19.050847    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 07:41:00  -125.528357  -1.20
iter:   2 07:41:49  -191.313565  -0.79  -1.64
iter:   3 07:42:35  -119.607980  -1.44  -1.26
iter:   4 07:43:14  -113.067886  -1.91  -1.83
iter:   5 07:43:52  -112.212864  -2.55  -2.18
iter:   6 07:44:42  -112.023283  -3.15  -2.26
iter:   7 07:45:37  -111.678108  -2.64  -2.31
iter:   8 07:46:39  -111.530804  -3.73  -2.49
iter:   9 07:47:32  -111.496029c -3.58  -2.65
iter:  10 07:48:22  -111.484610c -3.73  -2.76
iter:  11 07:49:11  -111.482093c -4.36  -2.89
iter:  12 07:50:00  -111.490413c -4.61  -2.94
iter:  13 07:50:50  -111.472972c -4.87  -2.84
iter:  14 07:51:38  -111.470221c -4.41  -3.06
iter:  15 07:52:28  -111.470887c -4.75  -3.22
iter:  16 07:53:18  -111.468818c -4.90  -3.24
iter:  17 07:54:08  -111.468774c -5.14  -3.44
iter:  18 07:54:55  -111.468398c -5.33  -3.61
iter:  19 07:55:45  -111.472573c -5.37  -3.73
iter:  20 07:56:35  -111.468662c -5.95  -3.43
iter:  21 07:57:24  -111.468673c -6.05  -3.88
iter:  22 07:58:02  -111.468721c -6.23  -3.93
iter:  23 07:58:37  -111.468586c -6.44  -3.96
iter:  24 07:59:11  -111.468401c -6.61  -4.09c
iter:  25 07:59:44  -111.468880c -6.94  -4.18c
iter:  26 08:00:18  -111.468365c -6.61  -4.05c
iter:  27 08:00:52  -111.468420c -7.00  -4.28c
iter:  28 08:01:26  -111.468466c -7.10  -4.44c
iter:  29 08:02:01  -111.468484c -7.05  -4.58c
iter:  30 08:02:36  -111.468493c -7.70c -4.65c

Converged after 30 iterations.

Dipole moment: (0.036551, -0.706653, 0.033057) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -181.971391
Potential:      +18.618588
External:        +0.000000
XC:             +55.810821
Entropy (-ST):   -2.165387
Local:           -2.843817
--------------------------
Free energy:   -112.551186
Extrapolated:  -111.468493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36928    1.34861
  0   291     -0.34925    1.25778
  0   292     -0.32929    1.16246
  0   293     -0.31216    1.07812

  1   290     -0.36970    1.35046
  1   291     -0.35111    1.26643
  1   292     -0.32022    1.11803
  1   293     -0.28492    0.94215


Fermi level: -0.29651

No gap

Forces in eV/Ang:
  0 Pd    0.15906    0.00877    0.23243
  1 Pd    0.04445   -0.02035    0.07460
  2 Pd    0.08439    0.05431   -0.10470
  3 Pd    0.03973   -0.00050   -0.08552
  4 Pd   -0.13970    0.00448   -0.21559
  5 Pd    0.00043   -0.02307   -0.23491
  6 Pd   -0.01555    0.04514    0.08652
  7 Pd   -0.13937    0.05130    0.04308
  8 Au   -0.03590    0.02474    0.04769
  9 Pd    0.04817    0.09405    0.01613
 10 Pd   -0.05694    0.01166   -0.12849
 11 Pd    0.04642    0.02247   -0.05751
 12 Au    0.18634    0.04766   -0.01694
 13 Pd   -0.05836   -0.01895   -0.07311
 14 Au   -0.04311    0.19973   -0.14683
 15 Pd   -0.13577    0.01505   -0.06901
 16 Pd    0.03610    0.00322   -0.06627
 17 Pd    0.13179    0.05033    0.03010
 18 Pd    0.15979    0.00828    0.17200
 19 Pd    0.05167    0.05746    0.19801
 20 Pd    0.05138   -0.03397    0.18446
 21 Pd    0.06200   -0.00606    0.09290
 22 Pd   -0.10649    0.04874   -0.00018
 23 Pd   -0.02587    0.00220   -0.03764
 24 Pd   -0.00490   -0.04006    0.01419
 25 Pd    0.08993   -0.02751   -0.12975
 26 Pd   -0.03232    0.01748   -0.07514
 27 Pd   -0.15412   -0.08818   -0.17166
 28 Au   -0.05196   -0.05567    0.03247
 29 Pd   -0.03525   -0.03644   -0.06630
 30 Pd    0.03788   -0.04145   -0.04142
 31 Pd   -0.09726   -0.07417    0.05270
 32 Au    0.03243   -0.12097    0.07028
 33 Pd    0.05835   -0.07885    0.04834
 34 Au    0.07336   -0.11197    0.01308
 35 Au   -0.03669   -0.02568    0.31948
 36 Pd    0.12232   -0.00327    0.06967
 37 Au   -0.13099   -0.00195    0.05293
 38 Pd   -0.20993    0.03617   -0.14321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328057    0.011784   10.165521    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090291    2.191954   10.133543    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.617111    4.043886   10.858934    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787152    1.829967   10.874387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258928    3.665436   11.652392    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495673    1.452599   11.644529    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925675    3.288386   12.482925    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141449    1.117617   12.494436    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.730005    2.901911   13.314944    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907591    0.721514   13.316075    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382348    2.567304   14.157011    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612486    0.337213   14.154179    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.043827    2.180957   14.973427    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.243139    0.023936   14.959933    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.812893    1.811994   15.832690    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.623359    4.044867   15.806431    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500472    1.482802   16.612642    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.267395    3.642877   16.624904    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206993    1.138106   17.500065    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977350    3.269228   17.537300    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915923    0.728917   18.295555    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.714258    2.912089   18.284213    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559241    0.402982   19.073696    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375574    2.556130   19.050093    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859289    4.386140   10.084802    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674289    6.598759   10.050269    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376422    6.231864   10.884299    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020044    5.845007   11.649384    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.760854    5.522299   12.494360    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.521617    5.134933   13.345352    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.146031    4.776164   14.133861    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.675209    6.589228   14.991528    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.859184    4.406656   14.976151    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377032    6.205734   15.797478    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.060197    5.880964   16.622333    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.810564    5.507607   17.583740    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491216    5.122936   18.261972    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.141999    4.750785   19.115747    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.923509    6.974797   19.028729    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 08:03:27  -114.563587  -1.88
iter:   2 08:04:02  -133.522300  -1.50  -1.97
iter:   3 08:04:37  -113.427196  -2.03  -1.59
iter:   4 08:05:12  -111.791526  -2.59  -2.16
iter:   5 08:05:47  -111.646776  -3.25  -2.55
iter:   6 08:06:30  -111.619586c -3.91  -2.67
iter:   7 08:07:16  -111.573947c -4.11  -2.77
iter:   8 08:07:50  -111.571961c -4.45  -3.03
iter:   9 08:08:23  -111.565075c -4.32  -3.07
iter:  10 08:08:57  -111.564180c -4.92  -3.30
iter:  11 08:09:30  -111.564894c -5.14  -3.39
iter:  12 08:10:03  -111.562909c -5.09  -3.42
iter:  13 08:10:38  -111.564215c -5.50  -3.55
iter:  14 08:11:12  -111.562716c -5.90  -3.68
iter:  15 08:11:47  -111.562692c -5.78  -3.63
iter:  16 08:12:35  -111.562841c -5.80  -3.90
iter:  17 08:13:17  -111.562693c -6.26  -4.00c
iter:  18 08:13:51  -111.562752c -6.41  -4.12c
iter:  19 08:14:27  -111.562474c -6.80  -4.17c
iter:  20 08:15:17  -111.562619c -7.16  -4.33c
iter:  21 08:16:19  -111.562458c -6.79  -4.36c
iter:  22 08:17:08  -111.562552c -7.30  -4.54c
iter:  23 08:18:00  -111.562552c -7.56c -4.72c

Converged after 23 iterations.

Dipole moment: (-0.122266, -1.207687, 0.090629) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -185.727151
Potential:      +21.687762
External:        +0.000000
XC:             +56.387501
Entropy (-ST):   -2.153355
Local:           -2.833986
--------------------------
Free energy:   -112.639230
Extrapolated:  -111.562552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37647    1.33900
  0   291     -0.35801    1.25488
  0   292     -0.34057    1.17174
  0   293     -0.31883    1.06465

  1   290     -0.37877    1.34911
  1   291     -0.36172    1.27218
  1   292     -0.32633    1.10189
  1   293     -0.29280    0.93467


Fermi level: -0.30588

No gap

Forces in eV/Ang:
  0 Pd    0.11269   -0.04154    0.01030
  1 Pd    0.03895   -0.01147   -0.00676
  2 Pd   -0.02593    0.01944   -0.05506
  3 Pd    0.05891    0.02898   -0.03470
  4 Pd   -0.07106   -0.01242   -0.13658
  5 Pd   -0.09417    0.03397   -0.13668
  6 Pd    0.01452    0.05375    0.09516
  7 Pd   -0.00865    0.01492    0.17032
  8 Au   -0.02739    0.04662   -0.09175
  9 Pd   -0.02622    0.01345   -0.00526
 10 Pd    0.02119    0.02820   -0.07386
 11 Pd   -0.02953    0.04128   -0.05541
 12 Au    0.03420   -0.01580    0.05899
 13 Pd    0.04570   -0.03942   -0.00309
 14 Au   -0.02926   -0.01420    0.04302
 15 Pd   -0.07048    0.02089    0.03137
 16 Pd    0.02191   -0.03187   -0.04374
 17 Pd    0.10262   -0.00315   -0.03957
 18 Pd    0.11609   -0.03089    0.02402
 19 Pd    0.06705    0.06040    0.12537
 20 Pd    0.03832   -0.01734    0.04113
 21 Pd    0.02297    0.01814    0.01502
 22 Pd   -0.03591   -0.02311   -0.02229
 23 Pd   -0.02326    0.00596   -0.00617
 24 Pd    0.03225   -0.03106    0.00802
 25 Pd    0.07877   -0.02805   -0.01123
 26 Pd   -0.04909    0.04363   -0.07848
 27 Pd   -0.07436   -0.09176   -0.06077
 28 Au   -0.03011    0.00089    0.00309
 29 Pd   -0.06848    0.01295   -0.05872
 30 Pd    0.04765   -0.06033   -0.03189
 31 Pd   -0.05733   -0.00653    0.08935
 32 Au    0.00471    0.02185    0.10131
 33 Pd    0.00823    0.05389   -0.00692
 34 Au    0.08613   -0.06639   -0.03641
 35 Au   -0.02423   -0.04439    0.14718
 36 Pd    0.04476   -0.01171    0.02939
 37 Au   -0.05951    0.03021    0.03966
 38 Pd   -0.19171    0.03110   -0.01421

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.360574    0.007546   10.192850    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101012    2.188259   10.146942    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.621236    4.051404   10.841103    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796990    1.834292   10.863366    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238955    3.663900   11.612902    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482466    1.454936   11.602919    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.918892    3.296910   12.493021    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128811    1.125177   12.517415    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.731852    2.904859   13.295885    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907254    0.724700   13.310190    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383924    2.572762   14.139301    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613914    0.339199   14.141268    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.049789    2.176752   14.980379    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.241804    0.021394   14.952466    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.810526    1.812576   15.840242    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.614179    4.051508   15.809764    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508129    1.480979   16.601479    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286069    3.640145   16.619879    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.236638    1.140652   17.520445    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990925    3.275662   17.581891    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.927695    0.724277   18.314691    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724548    2.911308   18.293987    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544665    0.407677   19.068816    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369713    2.555591   19.042184    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862479    4.377873   10.089514    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691897    6.594080   10.040678    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.366326    6.240176   10.868381    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.992771    5.824094   11.623053    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.753170    5.525600   12.489902    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.516232    5.136904   13.333555    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.149206    4.767524   14.121499    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664786    6.584717   15.009068    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.859126    4.408113   14.993338    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379318    6.207656   15.796812    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.073895    5.870081   16.616779    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.813608    5.501826   17.644528    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.503690    5.119771   18.269159    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.121507    4.753373   19.130489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.876527    6.983598   19.012053    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 08:19:16  -114.213248  -1.78
iter:   2 08:20:08  -122.494246  -1.71  -2.00
iter:   3 08:21:00  -113.597205  -2.09  -1.76
iter:   4 08:21:51  -111.738772  -2.85  -2.12
iter:   5 08:22:42  -111.700898  -3.31  -2.68
iter:   6 08:23:33  -111.643337c -3.97  -2.66
iter:   7 08:24:25  -111.632902c -4.31  -2.93
iter:   8 08:25:15  -111.627099c -4.14  -3.05
iter:   9 08:26:06  -111.629474c -4.69  -3.21
iter:  10 08:26:56  -111.627362c -4.96  -3.22
iter:  11 08:27:45  -111.625593c -5.13  -3.23
iter:  12 08:28:33  -111.623669c -4.89  -3.44
iter:  13 08:29:24  -111.623549c -5.60  -3.54
iter:  14 08:30:15  -111.623218c -5.57  -3.67
iter:  15 08:31:06  -111.623210c -5.69  -3.83
iter:  16 08:31:57  -111.623411c -6.09  -3.99
iter:  17 08:32:49  -111.622949c -6.43  -4.08c
iter:  18 08:33:41  -111.623075c -6.44  -3.94
iter:  19 08:34:32  -111.623110c -6.82  -4.33c
iter:  20 08:35:22  -111.623005c -6.91  -4.42c
iter:  21 08:36:14  -111.623082c -7.24  -4.48c
iter:  22 08:37:04  -111.623130c -7.34  -4.62c
iter:  23 08:37:55  -111.623075c -7.51c -4.76c

Converged after 23 iterations.

Dipole moment: (-0.137070, -1.305749, 0.101366) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -189.590316
Potential:      +24.840203
External:        +0.000000
XC:             +57.024320
Entropy (-ST):   -2.135850
Local:           -2.829357
--------------------------
Free energy:   -112.691000
Extrapolated:  -111.623075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38817    1.33145
  0   291     -0.36930    1.24504
  0   292     -0.35659    1.18443
  0   293     -0.32834    1.04529

  1   290     -0.39161    1.34668
  1   291     -0.37563    1.27454
  1   292     -0.33486    1.07775
  1   293     -0.30556    0.93150


Fermi level: -0.31928

No gap

Forces in eV/Ang:
  0 Pd    0.05598   -0.03814   -0.07794
  1 Pd    0.02820   -0.02284   -0.00730
  2 Pd   -0.08302    0.00612   -0.05772
  3 Pd   -0.00197    0.02832   -0.03571
  4 Pd    0.00421   -0.04629   -0.04533
  5 Pd   -0.00950   -0.00237   -0.04371
  6 Pd    0.03224    0.00697    0.06798
  7 Pd    0.02370   -0.00311    0.05338
  8 Au   -0.05445    0.05236    0.02345
  9 Pd   -0.04611    0.01545    0.03308
 10 Pd   -0.02143    0.03531   -0.01083
 11 Pd   -0.03755    0.04419   -0.04800
 12 Au    0.02896   -0.00740    0.10374
 13 Pd    0.02498   -0.04448    0.02978
 14 Au   -0.01017   -0.01833    0.01375
 15 Pd    0.01216   -0.02330    0.02324
 16 Pd    0.03713   -0.02544   -0.02401
 17 Pd    0.02098   -0.00169   -0.02810
 18 Pd    0.01448   -0.04829   -0.01398
 19 Pd    0.03678    0.03997    0.05440
 20 Pd   -0.02227   -0.01761    0.00096
 21 Pd   -0.00066    0.01825   -0.01296
 22 Pd    0.02581   -0.06596   -0.04008
 23 Pd    0.00595    0.00954   -0.01207
 24 Pd    0.04196   -0.01895   -0.01753
 25 Pd    0.02971    0.00693    0.03931
 26 Pd   -0.02013    0.02928   -0.07075
 27 Pd    0.00298   -0.00289    0.00760
 28 Au   -0.02144    0.01337    0.02815
 29 Pd   -0.04399    0.04041   -0.00421
 30 Pd   -0.01269    0.00054   -0.01599
 31 Pd   -0.00367    0.00300    0.05744
 32 Au    0.05686   -0.02649    0.04465
 33 Pd    0.02667    0.01044   -0.05091
 34 Au    0.00288    0.00797   -0.01048
 35 Au   -0.02365    0.02001    0.03962
 36 Pd   -0.02317   -0.00978   -0.01802
 37 Au    0.01727    0.02475    0.00131
 38 Pd   -0.08883    0.01213    0.07312

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.378292    0.002258   10.194761    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108028    2.184054   10.152157    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.613393    4.054902   10.827589    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799018    1.838803   10.854961    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.232996    3.657685   11.594237    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478870    1.454374   11.583503    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.919653    3.299737   12.503153    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.126349    1.127641   12.528382    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.726383    2.911389   13.294169    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902195    0.727917   13.312227    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380887    2.578727   14.132484    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610821    0.344436   14.131274    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.055546    2.174719   14.994700    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.242712    0.015832   14.953021    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.809058    1.811624   15.843239    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613814    4.050633   15.812876    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515562    1.478011   16.594906    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293637    3.639052   16.615567    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.247641    1.136552   17.527032    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999326    3.281701   17.604216    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928655    0.720505   18.322147    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.728245    2.912703   18.296250    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.542704    0.402067   19.062313    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368712    2.556404   19.037351    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868151    4.372840   10.089008    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700819    6.593864   10.041652    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361011    6.246058   10.854893    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.983625    5.817705   11.614381    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.747987    5.528509   12.491673    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510470    5.142410   13.329797    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.147403    4.765860   14.115141    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661523    6.583164   15.021066    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.866429    4.404126   15.003178    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.383666    6.207705   15.790330    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.077371    5.868394   16.614361    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.812531    5.503407   17.671466    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.504855    5.117553   18.269098    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.116658    4.756637   19.135724    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.850954    6.987956   19.014471    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 08:39:12  -112.086672  -2.45
iter:   2 08:40:04  -113.780980  -2.50  -2.39
iter:   3 08:40:53  -112.499694  -2.74  -2.08
iter:   4 08:41:45  -111.654184  -3.47  -2.27
iter:   5 08:42:37  -111.647799  -4.14  -3.11
iter:   6 08:43:26  -111.644877c -4.77  -3.20
iter:   7 08:44:17  -111.642890c -4.78  -3.30
iter:   8 08:45:08  -111.641995c -4.96  -3.45
iter:   9 08:45:59  -111.641772c -5.46  -3.58
iter:  10 08:46:48  -111.641678c -5.55  -3.52
iter:  11 08:47:39  -111.641287c -5.69  -3.76
iter:  12 08:48:30  -111.641291c -6.04  -3.96
iter:  13 08:49:20  -111.641090c -6.30  -4.07c
iter:  14 08:50:08  -111.641176c -6.35  -4.19c
iter:  15 08:50:58  -111.640999c -6.77  -4.31c
iter:  16 08:51:47  -111.641162c -7.02  -4.41c
iter:  17 08:52:36  -111.640949c -7.27  -4.36c
iter:  18 08:53:23  -111.641013c -7.33  -4.45c
iter:  19 08:54:13  -111.641019c -7.34  -4.61c
iter:  20 08:55:03  -111.641029c -7.80c -4.73c

Converged after 20 iterations.

Dipole moment: (0.109703, -1.056245, 0.074250) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -191.232527
Potential:      +26.157621
External:        +0.000000
XC:             +57.326030
Entropy (-ST):   -2.126387
Local:           -2.828960
--------------------------
Free energy:   -112.704223
Extrapolated:  -111.641029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39340    1.33067
  0   291     -0.37285    1.23631
  0   292     -0.36314    1.18998
  0   293     -0.33224    1.03777

  1   290     -0.39674    1.34549
  1   291     -0.37937    1.26683
  1   292     -0.33819    1.06745
  1   293     -0.31218    0.93757


Fermi level: -0.32468

No gap

Forces in eV/Ang:
  0 Pd    0.01803   -0.02285   -0.05468
  1 Pd    0.01633   -0.01272    0.00684
  2 Pd   -0.04349   -0.00827    0.00268
  3 Pd   -0.00885    0.01538    0.00988
  4 Pd    0.00742   -0.01650    0.00858
  5 Pd    0.01396    0.00152    0.01402
  6 Pd    0.00460   -0.00789    0.01832
  7 Pd    0.01192    0.00089   -0.00310
  8 Au   -0.01055    0.01684   -0.01000
  9 Pd   -0.02381    0.01002    0.01834
 10 Pd    0.00087    0.00429   -0.00153
 11 Pd   -0.01235    0.02957   -0.04327
 12 Au   -0.02641    0.00792    0.05153
 13 Pd    0.00132   -0.01488    0.01602
 14 Au    0.02712   -0.03436    0.03744
 15 Pd    0.03739   -0.01814    0.02186
 16 Pd    0.00929   -0.00500   -0.01107
 17 Pd   -0.00488    0.00475    0.00340
 18 Pd   -0.04217   -0.02593    0.00269
 19 Pd    0.00100    0.01398    0.01258
 20 Pd   -0.00697   -0.00137   -0.02258
 21 Pd   -0.00286   -0.01538   -0.02486
 22 Pd    0.00451   -0.03335   -0.05551
 23 Pd    0.01730    0.00730   -0.02327
 24 Pd    0.01160    0.00337   -0.00287
 25 Pd   -0.00721    0.01997    0.04970
 26 Pd    0.00329   -0.00032   -0.01817
 27 Pd    0.03296    0.02395    0.01431
 28 Au   -0.01244    0.01098    0.01449
 29 Pd   -0.01701    0.02564   -0.02864
 30 Pd   -0.00434    0.00655   -0.01139
 31 Pd    0.02173   -0.01483    0.03096
 32 Au    0.01191   -0.00001    0.04311
 33 Pd    0.00882    0.00354   -0.04134
 34 Au    0.00771   -0.00333   -0.00073
 35 Au   -0.03875    0.03361    0.00213
 36 Pd   -0.02132   -0.00635   -0.03871
 37 Au    0.01902   -0.00174   -0.01912
 38 Pd   -0.00257    0.00545    0.07038

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.384505   -0.001681   10.188767    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111569    2.181556   10.153952    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606589    4.054748   10.824879    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798516    1.841627   10.854150    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.232202    3.654367   11.590926    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479906    1.454384   11.580675    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.920675    3.299587   12.508250    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.126882    1.128362   12.530542    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.723434    2.915160   13.293223    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898372    0.730423   13.315287    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380024    2.580499   14.130354    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608719    0.349521   14.123670    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.054680    2.175715   15.004010    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.242996    0.012571   14.954948    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.811764    1.808425   15.847413    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.617448    4.048117   15.815799    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518293    1.476686   16.591952    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295277    3.639875   16.615299    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.245119    1.132224   17.529139    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001333    3.285165   17.610498    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928032    0.719424   18.321532    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.728753    2.911180   18.293910    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.542572    0.396732   19.054137    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370608    2.557558   19.033514    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870787    4.372129   10.088476    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.702063    6.596161   10.047517    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360261    6.247241   10.849566    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.985568    5.819157   11.614014    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.745172    5.529946   12.494296    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506743    5.146481   13.325176    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.146893    4.766076   14.112491    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663011    6.580645   15.027511    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869685    4.402519   15.010901    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386018    6.207842   15.784161    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.079453    5.866949   16.613895    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.806938    5.507741   17.677634    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.502988    5.116354   18.264594    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.117694    4.757146   19.134357    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.844873    6.989574   19.023425    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 08:56:15  -111.687929  -3.15
iter:   2 08:57:06  -112.443312  -3.29  -2.87
iter:   3 08:58:00  -111.658021  -3.62  -2.27
iter:   4 08:58:49  -111.648891  -4.44  -3.13
iter:   5 08:59:37  -111.648119c -5.15  -3.51
iter:   6 09:00:25  -111.647539c -5.27  -3.58
iter:   7 09:01:14  -111.647321c -5.42  -3.76
iter:   8 09:02:02  -111.647626c -5.92  -3.92
iter:   9 09:02:50  -111.646934c -6.14  -3.96
iter:  10 09:03:36  -111.647479c -6.21  -3.95
iter:  11 09:04:26  -111.647358c -6.45  -4.16c
iter:  12 09:05:15  -111.647280c -6.72  -4.26c
iter:  13 09:06:01  -111.647249c -7.00  -4.45c
iter:  14 09:06:51  -111.647169c -6.97  -4.56c
iter:  15 09:07:48  -111.647318c -7.30  -4.59c
iter:  16 09:08:41  -111.647147c -7.65c -4.56c

Converged after 16 iterations.

Dipole moment: (0.341397, -0.838277, 0.050591) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -191.538508
Potential:      +26.420832
External:        +0.000000
XC:             +57.356967
Entropy (-ST):   -2.125085
Local:           -2.823895
--------------------------
Free energy:   -112.709689
Extrapolated:  -111.647147

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39357    1.32885
  0   291     -0.37230    1.23091
  0   292     -0.36371    1.18989
  0   293     -0.33307    1.03900

  1   290     -0.39747    1.34609
  1   291     -0.37831    1.25918
  1   292     -0.33903    1.06872
  1   293     -0.31312    0.93936


Fermi level: -0.32527

No gap

Forces in eV/Ang:
  0 Pd    0.00128   -0.00620   -0.02256
  1 Pd    0.00618   -0.00023    0.00253
  2 Pd    0.00062   -0.00442    0.00556
  3 Pd    0.00206   -0.00262    0.01150
  4 Pd    0.00390    0.01226    0.00679
  5 Pd    0.01268   -0.00038    0.00442
  6 Pd   -0.01252   -0.00068    0.00341
  7 Pd   -0.00119    0.00185   -0.00929
  8 Au    0.00650    0.00462    0.00341
  9 Pd   -0.00763    0.00886    0.02108
 10 Pd    0.00795    0.00207    0.00229
 11 Pd    0.00423    0.00390   -0.02065
 12 Au   -0.01865   -0.00723    0.01883
 13 Pd   -0.00383    0.00801    0.00150
 14 Au    0.00972   -0.01382    0.00642
 15 Pd    0.01982   -0.00499   -0.00420
 16 Pd    0.00792   -0.00167   -0.01233
 17 Pd   -0.00760    0.00195    0.00266
 18 Pd   -0.02614    0.00328    0.00982
 19 Pd   -0.00983   -0.02364    0.00720
 20 Pd   -0.00688    0.00377   -0.01138
 21 Pd   -0.00121   -0.00547   -0.00634
 22 Pd    0.00445   -0.00707   -0.03686
 23 Pd    0.00488   -0.00244   -0.00981
 24 Pd   -0.00519    0.00444    0.00085
 25 Pd   -0.00657    0.00922    0.02780
 26 Pd    0.00997   -0.00997   -0.00630
 27 Pd    0.01761    0.01365   -0.00144
 28 Au   -0.01039    0.00552    0.01904
 29 Pd    0.00606    0.00753   -0.01769
 30 Pd   -0.00510    0.00840   -0.00997
 31 Pd    0.01128   -0.00546    0.00815
 32 Au    0.00592   -0.00938    0.02109
 33 Pd    0.00862   -0.01196   -0.03409
 34 Au   -0.00539    0.00564    0.01447
 35 Au   -0.00696    0.00980    0.00785
 36 Pd   -0.01656    0.00001   -0.02378
 37 Au    0.00467   -0.00490   -0.01000
 38 Pd    0.00195    0.00923    0.04557

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.338    21.338   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.430    93.430   1.3% ||
Hamiltonian:                                16.273     0.096   0.0% |
 Atomic:                                     4.258     3.367   0.0% |
  XC Correction:                             0.892     0.892   0.0% |
 Calculate atomic Hamiltonians:              7.564     7.564   0.1% |
 Communicate:                                0.286     0.286   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 4.011     4.011   0.1% |
LCAO initialization:                        63.784     0.401   0.0% |
 LCAO eigensolver:                           4.990     0.003   0.0% |
  Calculate projections:                     0.033     0.033   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.162     0.162   0.0% |
  Orbital Layouts:                           0.472     0.472   0.0% |
  Potential matrix:                          4.258     4.258   0.1% |
  Sum over cells:                            0.039     0.039   0.0% |
 LCAO to grid:                              57.218    57.218   0.8% |
 Set positions (LCAO WFS):                   1.174     0.257   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.630     0.630   0.0% |
  ST tci:                                    0.223     0.223   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.624     0.624   0.0% |
Redistribute:                                0.072     0.072   0.0% |
SCF-cycle:                                6781.769   576.191   8.2% |--|
 Davidson:                                5324.394  1062.789  15.2% |-----|
  Apply H:                                 545.985   533.122   7.6% |--|
   HMM T:                                   12.863    12.863   0.2% |
  Subspace diag:                           899.979     0.047   0.0% |
   calc_h_matrix:                          660.919   131.219   1.9% ||
    Apply H:                               529.700   516.397   7.4% |--|
     HMM T:                                 13.303    13.303   0.2% |
   diagonalize:                             20.947    20.947   0.3% |
   rotate_psi:                             218.065   218.065   3.1% ||
  calc. matrices:                         1924.726   829.680  11.8% |----|
   Apply H:                               1095.046  1069.123  15.2% |-----|
    HMM T:                                  25.923    25.923   0.4% |
  diagonalize:                             483.513   483.513   6.9% |--|
  rotate_psi:                              407.401   407.401   5.8% |-|
 Density:                                  535.975     0.009   0.0% |
  Atomic density matrices:                   2.758     2.758   0.0% |
  Mix:                                     218.200   218.200   3.1% ||
  Multipole moments:                         0.108     0.108   0.0% |
  Pseudo density:                          314.899   314.890   4.5% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              325.389     2.276   0.0% |
  Atomic:                                   58.703    38.070   0.5% |
   XC Correction:                           20.633    20.633   0.3% |
  Calculate atomic Hamiltonians:           168.148   168.148   2.4% ||
  Communicate:                               2.643     2.643   0.0% |
  Poisson:                                   1.237     1.237   0.0% |
  XC 3D grid:                               92.382    92.382   1.3% ||
 Orthonormalize:                            19.821     0.004   0.0% |
  calc_s_matrix:                             2.932     2.932   0.0% |
  inverse-cholesky:                          0.302     0.302   0.0% |
  projections:                              11.267    11.267   0.2% |
  rotate_psi_s:                              5.316     5.316   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.471    33.471   0.5% |
-------------------------------------------------------------------
Total:                                              7010.763 100.0%

Memory usage: 924.05 MiB
Date: Mon Mar 27 09:08:57 2023
