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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 04:16:35 2023
Arch:   x86_64
Pid:    76885
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: 175.79 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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 Au     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 Au     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 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   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 04:19:14  -146.493145
iter:   2 04:20:02  -140.889173  -1.27  -1.20
iter:   3 04:20:48  -145.328691  -1.54  -1.24
iter:   4 04:21:38  -132.937735  -1.41  -1.23
iter:   5 04:22:31  -124.432143  -0.74  -1.31
iter:   6 04:23:27  -119.331153  -1.38  -1.58
iter:   7 04:24:21  -115.215592  -2.01  -1.76
iter:   8 04:25:11  -113.468100  -2.07  -1.83
iter:   9 04:26:02  -113.449561  -2.15  -1.95
iter:  10 04:26:57  -113.144931  -2.69  -2.05
iter:  11 04:27:38  -112.917893  -3.18  -2.10
iter:  12 04:28:29  -112.772364  -3.09  -2.15
iter:  13 04:29:20  -112.614425  -3.00  -2.26
iter:  14 04:30:03  -112.490098c -3.09  -2.35
iter:  15 04:30:57  -112.448512c -3.45  -2.59
iter:  16 04:31:42  -112.468080c -3.78  -2.74
iter:  17 04:32:32  -112.428928c -4.26  -2.72
iter:  18 04:33:16  -112.424483c -4.23  -2.89
iter:  19 04:33:56  -112.423297c -4.31  -3.02
iter:  20 04:34:58  -112.422758c -4.67  -3.14
iter:  21 04:35:38  -112.422209c -5.21  -3.27
iter:  22 04:36:27  -112.418809c -5.05  -3.37
iter:  23 04:37:07  -112.420889c -5.89  -3.51
iter:  24 04:38:03  -112.419464c -5.79  -3.52
iter:  25 04:38:45  -112.419518c -5.93  -3.66
iter:  26 04:39:37  -112.419261c -5.81  -3.74
iter:  27 04:40:23  -112.419417c -6.21  -3.82
iter:  28 04:41:13  -112.418768c -6.47  -3.89
iter:  29 04:42:00  -112.419868c -6.26  -3.97
iter:  30 04:42:39  -112.418969c -6.44  -3.92
iter:  31 04:43:25  -112.419159c -6.72  -4.26c
iter:  32 04:44:07  -112.419117c -7.30  -4.36c
iter:  33 04:44:54  -112.419186c -7.33  -4.43c
iter:  34 04:45:36  -112.419110c -7.37  -4.51c
iter:  35 04:46:18  -112.419338c -7.80c -4.65c

Converged after 35 iterations.

Dipole moment: (-0.018549, -0.094843, -0.080671) |e|*Ang

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

Kinetic:       -189.786544
Potential:      +23.303063
External:        +0.000000
XC:             +57.947841
Entropy (-ST):   -2.207127
Local:           -2.780134
--------------------------
Free energy:   -113.522902
Extrapolated:  -112.419338

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43171    1.40252
  0   291     -0.41303    1.32143
  0   292     -0.38985    1.21395
  0   293     -0.35097    1.02291

  1   290     -0.41136    1.31391
  1   291     -0.38982    1.21381
  1   292     -0.36637    1.09958
  1   293     -0.34604    0.99829


Fermi level: -0.34638

No gap

Forces in eV/Ang:
  0 Pd    0.30962    0.10482    0.45492
  1 Pd    0.04586   -0.11059    0.39339
  2 Pd    0.04292    0.05379    0.03062
  3 Pd   -0.08290    0.13200   -0.12356
  4 Pd    0.06463   -0.02702   -0.44754
  5 Au    0.04795    0.03004   -0.82551
  6 Pd   -0.08020    0.03870   -0.03688
  7 Pd    0.00421   -0.06004   -0.18185
  8 Pd   -0.12637    0.26026    0.13803
  9 Au   -0.20876    0.13956    0.18114
 10 Au   -0.03826   -0.07101    0.27287
 11 Pd    0.02075   -0.00889    0.42273
 12 Pd    0.09196   -0.12363    0.19724
 13 Pd    0.16908   -0.04218    0.08354
 14 Pd   -0.00469    0.09138    0.14452
 15 Pd   -0.17923    0.12439    0.10453
 16 Pd   -0.06765    0.00119    0.11436
 17 Pd   -0.01339   -0.13319    0.19818
 18 Pd    0.20400    0.12104    0.12341
 19 Pd    0.17368   -0.13873    0.14683
 20 Pd    0.06832   -0.05365   -0.09785
 21 Pd    0.02976   -0.06485   -0.12674
 22 Pd   -0.20673    0.19774   -0.17468
 23 Pd   -0.03967    0.02980   -0.24258
 24 Au   -0.08026   -0.07805   -0.26057
 25 Pd   -0.12433    0.05213   -0.07295
 26 Au    0.06466   -0.35262   -0.59318
 27 Pd   -0.00328   -0.12039   -0.21772
 28 Pd   -0.07282   -0.04173    0.25411
 29 Pd   -0.18406   -0.06283    0.14906
 30 Au    0.19420    0.21534    0.03830
 31 Pd   -0.06482   -0.06694    0.14655
 32 Pd    0.15612   -0.01357   -0.03054
 33 Pd   -0.13121    0.12178    0.08271
 34 Pd    0.13681    0.03759   -0.12036
 35 Pd    0.17620   -0.05581    0.14158
 36 Pd   -0.16775   -0.04058   -0.15548
 37 Au   -0.13261   -0.13169    0.06376
 38 Au    0.00808    0.05418   -0.11917

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310611    0.010482   10.114506    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079068    2.187153   10.108353    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591692    4.035434   10.891301    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784278    1.845043   10.875883    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286112    3.660984   11.662710    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.489611    1.468479   11.624914    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963878    3.301188   12.523001    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177487    1.093102   12.508505    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677346    2.956976   13.359718    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.874275    0.746693   13.364029    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.378407    2.557479   14.192427    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589475    0.365480   14.207413    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083677    2.185849   15.004089    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296556   -0.004218   14.992720    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792098    1.840981   15.818043    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569477    4.042494   15.814044    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478052    1.465593   16.634252    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278310    3.650367   16.642634    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197465    1.111210   17.454382    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989266    3.283445   17.456724    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901984    0.727373   18.251481    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692960    2.924465   18.248593    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566727    0.386143   19.063024    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378266    2.567560   19.056233    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861289    4.388619   10.042957    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.651713    6.599849   10.061719    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.388699    6.193006   10.828921    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074153    5.849859   11.685693    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.759448    5.491357   12.552101    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.466410    5.122878   13.360821    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.196485    4.784327   14.168970    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657664    6.587942   14.999020    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.884926    4.395067   14.981312    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.369111    6.240446   15.811862    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.088162    5.865657   16.610780    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784351    5.489949   17.456199    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468041    5.125103   18.245719    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.163804    4.749624   19.086868    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.972706    6.966423   19.068575    ( 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 04:47:44  -119.083106  -1.53
iter:   2 04:48:34  -153.745294  -1.21  -1.83
iter:   3 04:49:21  -116.347009  -1.85  -1.42
iter:   4 04:50:09  -113.072235  -2.20  -2.02
iter:   5 04:50:59  -112.823330  -3.07  -2.37
iter:   6 04:51:42  -112.941480c -3.17  -2.50
iter:   7 04:52:32  -112.681091c -3.63  -2.39
iter:   8 04:53:21  -112.662781c -3.59  -2.73
iter:   9 04:54:04  -112.638704c -4.00  -2.81
iter:  10 04:54:54  -112.634686c -4.20  -3.00
iter:  11 04:55:39  -112.631378c -4.84  -3.13
iter:  12 04:56:27  -112.645931c -4.85  -3.22
iter:  13 04:57:17  -112.630404c -4.78  -3.08
iter:  14 04:58:00  -112.630918c -5.02  -3.33
iter:  15 04:58:46  -112.630620c -5.54  -3.52
iter:  16 04:59:37  -112.630673c -5.49  -3.57
iter:  17 05:00:21  -112.630147c -5.43  -3.72
iter:  18 05:01:09  -112.631029c -5.69  -3.87
iter:  19 05:01:52  -112.629704c -6.35  -3.78
iter:  20 05:02:42  -112.630268c -6.39  -3.91
iter:  21 05:03:31  -112.629968c -6.34  -4.00
iter:  22 05:04:13  -112.630033c -6.85  -4.18c
iter:  23 05:05:00  -112.629811c -6.84  -4.22c
iter:  24 05:05:41  -112.629867c -7.14  -4.39c
iter:  25 05:06:30  -112.629736c -7.05  -4.46c
iter:  26 05:07:19  -112.629910c -7.57c -4.48c

Converged after 26 iterations.

Dipole moment: (0.123263, -0.803539, 0.022116) |e|*Ang

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

Kinetic:       -194.154437
Potential:      +26.914740
External:        +0.000000
XC:             +58.521044
Entropy (-ST):   -2.206800
Local:           -2.807857
--------------------------
Free energy:   -113.733310
Extrapolated:  -112.629910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43660    1.38935
  0   291     -0.41810    1.30820
  0   292     -0.39640    1.20701
  0   293     -0.36093    1.03268

  1   290     -0.42203    1.32586
  1   291     -0.39920    1.22035
  1   292     -0.37058    1.08077
  1   293     -0.35152    0.98564


Fermi level: -0.35439

No gap

Forces in eV/Ang:
  0 Pd    0.21923    0.00629    0.14410
  1 Pd    0.06500   -0.03628    0.15884
  2 Pd   -0.07346    0.07105    0.04008
  3 Pd    0.00449    0.00577    0.04395
  4 Pd   -0.03006   -0.02222   -0.09653
  5 Au   -0.14557    0.02408   -0.23813
  6 Pd   -0.05685    0.06102    0.03167
  7 Pd   -0.12339    0.03236    0.15686
  8 Pd    0.04748   -0.08459   -0.02268
  9 Au    0.14037   -0.05449   -0.05271
 10 Au    0.02762   -0.00825   -0.12386
 11 Pd   -0.05679    0.03876   -0.13945
 12 Pd   -0.03490    0.05521    0.09183
 13 Pd    0.09649    0.05471    0.00430
 14 Pd   -0.00873    0.03558    0.02649
 15 Pd   -0.00999    0.02668    0.04675
 16 Pd    0.02891   -0.02248    0.05649
 17 Pd    0.06214    0.02235   -0.00425
 18 Pd    0.12528    0.03397    0.11947
 19 Pd    0.07810    0.03364    0.11956
 20 Pd    0.00532   -0.03001    0.00539
 21 Pd    0.00192   -0.00802   -0.00874
 22 Pd   -0.05704    0.01493   -0.05460
 23 Pd   -0.05891   -0.01719   -0.09121
 24 Au    0.00972   -0.04851   -0.12769
 25 Pd    0.05606   -0.05291    0.05840
 26 Au   -0.00778    0.01852   -0.19120
 27 Pd   -0.09915    0.00983   -0.07251
 28 Pd   -0.07066    0.00136   -0.01672
 29 Pd    0.07491    0.02174   -0.02370
 30 Au   -0.04779   -0.08021   -0.02087
 31 Pd   -0.02153   -0.00779    0.11240
 32 Pd   -0.01621   -0.04524    0.08359
 33 Pd   -0.01429   -0.04799    0.03361
 34 Pd    0.08408   -0.02728    0.05334
 35 Pd    0.00487   -0.00884    0.13854
 36 Pd   -0.04433   -0.00256   -0.05608
 37 Au   -0.06293    0.03994   -0.03526
 38 Au   -0.08803   -0.00216   -0.12953

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.342859    0.013383   10.140876    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087683    2.180595   10.135197    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583905    4.044927   10.896661    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783101    1.848442   10.878527    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283895    3.657806   11.642105    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.473417    1.471939   11.579816    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955517    3.309187   12.525980    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163010    1.095685   12.523274    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680349    2.952350   13.359882    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.886545    0.743134   13.361537    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.380879    2.555043   14.183425    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583200    0.369872   14.199656    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081452    2.189820   15.018986    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.311425    0.001371   14.994947    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790971    1.847061   15.824144    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564609    4.048203   15.821713    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480071    1.462964   16.643273    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285368    3.650264   16.646213    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216451    1.117711   17.471022    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002058    3.284559   17.473857    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904018    0.722727   18.250103    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693800    2.922183   18.244952    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555739    0.391975   19.052984    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370496    2.566145   19.040475    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.860784    4.381287   10.022523    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655771    6.594677   10.067110    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.389112    6.187933   10.794144    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.062384    5.848542   11.672653    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749610    5.490658   12.555359    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.471462    5.124151   13.361093    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.194842    4.779293   14.167295    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653789    6.585645   15.015303    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886227    4.389448   14.990548    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.364723    6.237289   15.817531    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100902    5.863212   16.614597    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788553    5.487756   17.475464    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.459356    5.123966   18.235899    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.153648    4.751626   19.084019    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.962482    6.967284   19.050834    ( 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 05:08:30  -114.521829  -2.12
iter:   2 05:09:14  -129.346995  -1.71  -2.08
iter:   3 05:10:02  -113.856970  -2.20  -1.64
iter:   4 05:10:46  -112.754553  -2.75  -2.26
iter:   5 05:11:36  -112.715155  -3.55  -2.82
iter:   6 05:12:24  -112.705546c -3.92  -2.94
iter:   7 05:13:07  -112.703701c -4.60  -3.06
iter:   8 05:13:58  -112.694976c -4.45  -3.07
iter:   9 05:14:47  -112.694869c -4.82  -3.33
iter:  10 05:15:29  -112.693226c -5.29  -3.44
iter:  11 05:16:18  -112.692909c -5.38  -3.54
iter:  12 05:17:03  -112.694710c -5.46  -3.63
iter:  13 05:17:52  -112.692832c -5.64  -3.66
iter:  14 05:18:40  -112.692951c -6.06  -3.70
iter:  15 05:19:23  -112.692936c -6.08  -3.90
iter:  16 05:20:11  -112.693118c -6.18  -4.07c
iter:  17 05:20:54  -112.692941c -6.42  -4.08c
iter:  18 05:21:40  -112.692616c -6.52  -4.15c
iter:  19 05:22:28  -112.692859c -7.01  -4.31c
iter:  20 05:23:11  -112.692586c -7.04  -4.32c
iter:  21 05:23:59  -112.692670c -7.35  -4.47c
iter:  22 05:24:45  -112.692682c -7.44c -4.70c

Converged after 22 iterations.

Dipole moment: (0.102732, -1.366549, 0.100392) |e|*Ang

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

Kinetic:       -195.045351
Potential:      +27.595774
External:        +0.000000
XC:             +58.631147
Entropy (-ST):   -2.201243
Local:           -2.773630
--------------------------
Free energy:   -113.793303
Extrapolated:  -112.692682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44374    1.38833
  0   291     -0.42203    1.29250
  0   292     -0.40509    1.21327
  0   293     -0.36883    1.03530

  1   290     -0.43042    1.33036
  1   291     -0.40555    1.21548
  1   292     -0.37426    1.06235
  1   293     -0.35769    0.97961


Fermi level: -0.36177

No gap

Forces in eV/Ang:
  0 Pd    0.11944   -0.00606    0.02865
  1 Pd    0.05947   -0.02058    0.06923
  2 Pd   -0.06261    0.05601    0.01939
  3 Pd   -0.02179    0.00905    0.01782
  4 Pd   -0.07100   -0.00515   -0.04757
  5 Au   -0.04593    0.00537   -0.11065
  6 Pd    0.00511    0.01689    0.05294
  7 Pd   -0.03063    0.03082    0.16721
  8 Pd    0.03791   -0.02401   -0.00687
  9 Au   -0.01253   -0.03140    0.00282
 10 Au   -0.05281    0.00294   -0.07322
 11 Pd    0.03895   -0.00452   -0.09908
 12 Pd    0.03397    0.01404    0.03132
 13 Pd   -0.03894   -0.00657    0.03936
 14 Pd    0.00202   -0.03154   -0.02323
 15 Pd    0.04831   -0.04719   -0.04362
 16 Pd    0.05970   -0.03375   -0.09426
 17 Pd    0.03715    0.01228   -0.06491
 18 Pd    0.06266    0.03274    0.06611
 19 Pd    0.02659    0.05115    0.10921
 20 Pd   -0.00150    0.00145    0.05033
 21 Pd   -0.00879    0.00501    0.03956
 22 Pd   -0.02994   -0.03003    0.00283
 23 Pd   -0.04213    0.00840   -0.01054
 24 Au    0.00764   -0.04076   -0.03695
 25 Pd    0.07138   -0.03945    0.08183
 26 Au    0.00490    0.01418   -0.11170
 27 Pd   -0.08350    0.02043   -0.01858
 28 Pd   -0.03291    0.00431   -0.01697
 29 Pd    0.03655    0.02092   -0.03834
 30 Au   -0.02436    0.03464   -0.01258
 31 Pd    0.01324    0.00375   -0.00253
 32 Pd   -0.02951   -0.01227    0.04444
 33 Pd    0.05900   -0.03374   -0.05596
 34 Pd    0.02991   -0.02868   -0.03758
 35 Pd   -0.02326   -0.00249    0.10521
 36 Pd    0.00806   -0.00086    0.01845
 37 Au   -0.06005    0.04713   -0.02031
 38 Au   -0.08765    0.00779   -0.02806

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.382924    0.015244   10.164927    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102462    2.172415   10.165382    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.570225    4.059674   10.902959    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777769    1.853431   10.881116    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271885    3.655004   11.617877    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.458401    1.474958   11.527803    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951121    3.316492   12.535747    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150792    1.101267   12.555897    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686414    2.949610   13.360702    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887716    0.738054   13.363234    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.372817    2.553354   14.170512    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586833    0.371182   14.185109    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087239    2.192440   15.034272    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.314646    0.002481   15.003726    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790684    1.846088   15.825286    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567772    4.044897   15.819702    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490066    1.456070   16.633659    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294860    3.650437   16.639912    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239064    1.128024   17.491945    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015193    3.291717   17.502500    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905710    0.719930   18.256444    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693162    2.920998   18.247988    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.542494    0.392579   19.046088    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359102    2.567242   19.027595    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.860709    4.369814   10.002690    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667946    6.586267   10.082381    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.391011    6.182965   10.750247    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.042629    5.849641   11.660126    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.738267    5.490458   12.557620    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477535    5.127401   13.356892    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.192626    4.785479   14.164896    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653180    6.584215   15.024966    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.884099    4.384435   15.002100    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.370554    6.231777   15.812181    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.114058    5.857747   16.608614    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789177    5.485493   17.504431    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.454096    5.122705   18.231969    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.136828    4.758653   19.080100    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.942959    6.969742   19.035741    ( 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 05:25:49  -113.419277  -2.08
iter:   2 05:26:35  -119.376859  -2.13  -2.28
iter:   3 05:27:21  -113.115061  -2.53  -1.84
iter:   4 05:28:05  -112.750972  -3.21  -2.46
iter:   5 05:28:52  -112.752367  -3.80  -3.00
iter:   6 05:29:35  -112.739648c -4.35  -2.97
iter:   7 05:30:24  -112.740461c -4.47  -3.16
iter:   8 05:31:10  -112.735416c -4.59  -3.23
iter:   9 05:31:53  -112.736013c -5.06  -3.44
iter:  10 05:32:42  -112.734896c -5.23  -3.54
iter:  11 05:33:24  -112.734543c -5.32  -3.48
iter:  12 05:34:11  -112.734715c -5.61  -3.75
iter:  13 05:35:01  -112.734479c -6.10  -3.88
iter:  14 05:35:45  -112.734897c -5.91  -3.89
iter:  15 05:36:32  -112.734557c -6.32  -4.02c
iter:  16 05:37:15  -112.734818c -6.50  -4.13c
iter:  17 05:38:04  -112.734414c -6.73  -4.08c
iter:  18 05:38:54  -112.734391c -6.74  -4.28c
iter:  19 05:39:34  -112.734404c -7.23  -4.43c
iter:  20 05:40:22  -112.734319c -7.16  -4.51c
iter:  21 05:41:05  -112.734432c -7.26  -4.48c
iter:  22 05:41:51  -112.734410c -7.63c -4.68c

Converged after 22 iterations.

Dipole moment: (-0.422845, -1.759757, 0.157544) |e|*Ang

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

Kinetic:       -196.071710
Potential:      +28.382377
External:        +0.000000
XC:             +58.812819
Entropy (-ST):   -2.189398
Local:           -2.763197
--------------------------
Free energy:   -113.829109
Extrapolated:  -112.734410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45193    1.37969
  0   291     -0.42884    1.27686
  0   292     -0.41729    1.22272
  0   293     -0.37805    1.03030

  1   290     -0.43935    1.32464
  1   291     -0.41421    1.20804
  1   292     -0.38113    1.04568
  1   293     -0.36807    0.98041


Fermi level: -0.37198

No gap

Forces in eV/Ang:
  0 Pd    0.00951   -0.01187   -0.02805
  1 Pd    0.00917   -0.00844    0.00121
  2 Pd   -0.02443   -0.00516    0.00032
  3 Pd   -0.00794   -0.00766    0.02402
  4 Pd   -0.04395   -0.00457    0.02836
  5 Au    0.06083   -0.01873    0.00290
  6 Pd    0.01903    0.01176    0.04498
  7 Pd    0.00387    0.01542    0.05268
  8 Pd   -0.02608   -0.00004   -0.01735
  9 Au   -0.01184   -0.00479    0.01235
 10 Au    0.00448    0.04437   -0.04727
 11 Pd    0.01551   -0.01250   -0.11384
 12 Pd   -0.00175    0.01843    0.00978
 13 Pd   -0.04125   -0.00970    0.03368
 14 Pd    0.03132   -0.05632   -0.00755
 15 Pd    0.02910   -0.03204   -0.02308
 16 Pd    0.02979   -0.01116   -0.05985
 17 Pd    0.01081   -0.01261   -0.05869
 18 Pd   -0.01946    0.01308    0.00137
 19 Pd   -0.02540    0.03771    0.05329
 20 Pd    0.01416   -0.00168    0.03296
 21 Pd    0.02049   -0.01097    0.01451
 22 Pd    0.01397   -0.02796   -0.00591
 23 Pd   -0.02406    0.01232    0.01305
 24 Au   -0.01980    0.00952    0.04702
 25 Pd    0.02782   -0.00036    0.06050
 26 Au    0.02044    0.02828   -0.01198
 27 Pd   -0.00225    0.00952   -0.00405
 28 Pd   -0.03342   -0.00703    0.00283
 29 Pd    0.00125    0.03320   -0.06205
 30 Au   -0.01487   -0.02664   -0.05338
 31 Pd    0.01772   -0.03418   -0.01352
 32 Pd    0.01966    0.00765    0.01909
 33 Pd    0.03528    0.00900   -0.04615
 34 Pd   -0.01337   -0.00272   -0.00987
 35 Pd   -0.00335    0.01098    0.00356
 36 Pd    0.02532   -0.00276    0.01616
 37 Au   -0.03903    0.02955   -0.01300
 38 Au   -0.07607    0.01906    0.05017

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.393698    0.014598   10.168623    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106636    2.169345   10.173374    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564644    4.062235   10.904506    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775775    1.853838   10.884385    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264825    3.653675   11.614808    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.461976    1.473562   11.514452    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951747    3.319842   12.542749    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148032    1.104050   12.567983    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684206    2.949261   13.359035    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887321    0.736673   13.365058    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.372395    2.558032   14.162641    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588592    0.370309   14.169466    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087800    2.195182   15.039549    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.312049    0.001973   15.009398    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794267    1.840023   15.825469    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570836    4.041439   15.817662    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495118    1.453489   16.626303    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298203    3.648673   16.632765    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.242313    1.131966   17.497044    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015686    3.297080   17.515004    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907994    0.718742   18.260945    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695673    2.919150   18.249520    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.540738    0.390320   19.043010    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.353724    2.568786   19.025211    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.858114    4.368414   10.002870    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673168    6.584603   10.092196    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.393900    6.184413   10.737801    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.038338    5.850556   11.656078    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.731494    5.489431   12.559128    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478697    5.131841   13.349197    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.190752    4.783071   14.158067    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.654682    6.579547   15.026700    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886603    4.384031   15.006916    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374881    6.231992   15.806656    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.115916    5.856471   16.606742    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789655    5.486147   17.511238    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.455144    5.121997   18.232015    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.128455    4.763128   19.077822    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.930046    6.972570   19.037531    ( 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 05:43:00  -112.791352  -2.88
iter:   2 05:43:48  -113.458140  -3.24  -2.84
iter:   3 05:44:30  -112.754533  -3.58  -2.31
iter:   4 05:45:17  -112.748145  -4.42  -3.15
iter:   5 05:46:01  -112.746962c -4.99  -3.38
iter:   6 05:46:48  -112.746366c -5.07  -3.46
iter:   7 05:47:35  -112.746040c -5.23  -3.61
iter:   8 05:48:18  -112.747613c -5.53  -3.77
iter:   9 05:49:05  -112.745673c -5.83  -3.67
iter:  10 05:49:47  -112.745843c -5.88  -3.73
iter:  11 05:50:35  -112.745812c -6.17  -4.04c
iter:  12 05:51:22  -112.745809c -6.32  -4.10c
iter:  13 05:52:05  -112.745662c -6.72  -4.21c
iter:  14 05:52:52  -112.745741c -6.88  -4.35c
iter:  15 05:53:36  -112.745426c -6.74  -4.42c
iter:  16 05:54:25  -112.745626c -7.35  -4.37c
iter:  17 05:55:11  -112.745592c -7.61c -4.66c

Converged after 17 iterations.

Dipole moment: (-0.662733, -1.796168, 0.161713) |e|*Ang

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

Kinetic:       -196.010690
Potential:      +28.295146
External:        +0.000000
XC:             +58.813101
Entropy (-ST):   -2.185005
Local:           -2.750646
--------------------------
Free energy:   -113.838094
Extrapolated:  -112.745592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45325    1.37624
  0   291     -0.43014    1.27302
  0   292     -0.41954    1.22330
  0   293     -0.38033    1.03108

  1   290     -0.44024    1.31908
  1   291     -0.41594    1.20613
  1   292     -0.38254    1.04213
  1   293     -0.37116    0.98523


Fermi level: -0.37411

No gap

Forces in eV/Ang:
  0 Pd   -0.00044   -0.01059   -0.02544
  1 Pd   -0.00612    0.00045    0.01590
  2 Pd   -0.00551   -0.02092   -0.00501
  3 Pd    0.01442   -0.00240    0.02127
  4 Pd   -0.00780    0.00588    0.01427
  5 Au    0.03502    0.00176    0.01579
  6 Pd    0.00375   -0.01553    0.01171
  7 Pd    0.03032   -0.00341    0.00146
  8 Pd   -0.00587    0.00520   -0.00911
  9 Au   -0.02816    0.00974    0.01907
 10 Au   -0.02389    0.01877   -0.01926
 11 Pd    0.02583    0.00215   -0.06566
 12 Pd    0.01836   -0.00901    0.01615
 13 Pd   -0.02467   -0.00198    0.00937
 14 Pd    0.01020   -0.02351    0.00855
 15 Pd    0.02247   -0.01617   -0.01013
 16 Pd    0.00789   -0.00037   -0.04153
 17 Pd   -0.00529    0.00266   -0.01720
 18 Pd   -0.01855   -0.00810    0.00782
 19 Pd   -0.00747    0.00811    0.02334
 20 Pd    0.00413    0.00421    0.00736
 21 Pd    0.00476   -0.00675   -0.00939
 22 Pd    0.00523   -0.00908   -0.01914
 23 Pd   -0.00696    0.01367    0.00127
 24 Au   -0.01492    0.00879    0.05926
 25 Pd   -0.00006    0.00679    0.04561
 26 Au    0.01055    0.00861   -0.00018
 27 Pd    0.02111   -0.00547   -0.00162
 28 Pd   -0.01454    0.00975    0.00952
 29 Pd   -0.01839    0.01272   -0.04063
 30 Au    0.00418    0.01076   -0.02238
 31 Pd    0.00815   -0.00869   -0.00257
 32 Pd    0.00648   -0.00725    0.02909
 33 Pd    0.02361   -0.00191   -0.03721
 34 Pd   -0.01651   -0.00603   -0.00320
 35 Pd   -0.00571    0.01550   -0.00604
 36 Pd    0.00739   -0.00145   -0.00845
 37 Au   -0.02679    0.00490   -0.01013
 38 Au   -0.03947    0.01456    0.03456

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.401312    0.012813   10.168346    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108304    2.167550   10.181883    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.560552    4.060885   10.904856    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777219    1.853939   10.889529    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260273    3.653833   11.613903    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.467397    1.473679   11.507335    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951858    3.319352   12.547907    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150525    1.104943   12.575073    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682890    2.949399   13.356844    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.883597    0.737260   13.368682    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.368214    2.562728   14.155186    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593173    0.370732   14.151292    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091028    2.195178   15.045778    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308132    0.001952   15.013504    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797227    1.834207   15.827402    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575559    4.037713   15.815687    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498851    1.452030   16.616945    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299442    3.648524   16.627171    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.242531    1.132867   17.502170    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015946    3.300847   17.525782    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909721    0.718572   18.264017    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697446    2.917144   18.248408    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.539784    0.388320   19.037743    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349585    2.571555   19.023013    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.854647    4.368462   10.010748    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675899    6.584408   10.104458    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.396808    6.186041   10.729296    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.038702    5.849986   11.652981    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.725420    5.490634   12.561471    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.476759    5.135878   13.339314    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.190433    4.783630   14.151524    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656321    6.576145   15.028432    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888578    4.382075   15.014699    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380364    6.231264   15.798595    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.115200    5.854597   16.605687    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789134    5.488770   17.515141    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456018    5.121382   18.229809    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.119571    4.766086   19.074887    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.917161    6.976183   19.042173    ( 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 05:56:21  -112.942114  -2.90
iter:   2 05:57:05  -116.658206  -2.51  -2.51
iter:   3 05:57:51  -112.857223  -2.97  -1.96
iter:   4 05:58:34  -112.758395  -3.78  -2.77
iter:   5 05:59:24  -112.753919c -4.50  -3.32
iter:   6 06:00:12  -112.755579c -5.07  -3.37
iter:   7 06:00:53  -112.752881c -5.16  -3.48
iter:   8 06:01:41  -112.752345c -5.63  -3.76
iter:   9 06:02:25  -112.752368c -5.86  -3.86
iter:  10 06:03:11  -112.752424c -5.99  -4.00c
iter:  11 06:03:58  -112.751999c -6.30  -4.08c
iter:  12 06:04:42  -112.752424c -6.53  -4.21c
iter:  13 06:05:31  -112.752154c -6.76  -4.16c
iter:  14 06:06:09  -112.752004c -6.86  -4.42c
iter:  15 06:06:54  -112.752129c -7.29  -4.57c
iter:  16 06:07:31  -112.752061c -7.51c -4.60c

Converged after 16 iterations.

Dipole moment: (-0.800965, -1.840694, 0.165671) |e|*Ang

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

Kinetic:       -195.519496
Potential:      +27.869517
External:        +0.000000
XC:             +58.737367
Entropy (-ST):   -2.181801
Local:           -2.748548
--------------------------
Free energy:   -113.842961
Extrapolated:  -112.752061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45403    1.37487
  0   291     -0.43123    1.27295
  0   292     -0.42019    1.22118
  0   293     -0.38141    1.03097

  1   290     -0.44066    1.31602
  1   291     -0.41647    1.20337
  1   292     -0.38299    1.03883
  1   293     -0.37291    0.98845


Fermi level: -0.37522

No gap

Forces in eV/Ang:
  0 Pd   -0.00661   -0.00454   -0.01695
  1 Pd   -0.01078    0.00376    0.00039
  2 Pd    0.01310   -0.01096   -0.01652
  3 Pd    0.01201   -0.00312    0.00421
  4 Pd    0.01879    0.01243   -0.00055
  5 Au    0.02702   -0.00324    0.00945
  6 Pd   -0.00047   -0.00984    0.01257
  7 Pd   -0.00654   -0.00402   -0.01573
  8 Pd   -0.01367    0.01387    0.01100
  9 Au    0.00671    0.01358    0.02862
 10 Au    0.01591    0.00078   -0.00057
 11 Pd   -0.00160    0.00363   -0.01122
 12 Pd   -0.01141   -0.00481    0.01660
 13 Pd    0.00855    0.00880   -0.01165
 14 Pd    0.00736   -0.00010   -0.00145
 15 Pd   -0.00423    0.01202   -0.00643
 16 Pd   -0.00765    0.00334   -0.00736
 17 Pd   -0.00268   -0.00675   -0.00194
 18 Pd   -0.01616   -0.01204    0.00646
 19 Pd   -0.00396   -0.01340    0.00202
 20 Pd   -0.00147   -0.00109   -0.01259
 21 Pd   -0.00127    0.00234   -0.01919
 22 Pd   -0.00198    0.01032   -0.02702
 23 Pd    0.00093    0.00104   -0.00846
 24 Au   -0.00480   -0.00171    0.03567
 25 Pd   -0.01322    0.00206    0.00470
 26 Au    0.00356   -0.00879    0.00614
 27 Pd    0.01997   -0.00283   -0.00744
 28 Pd   -0.00025   -0.00465    0.03361
 29 Pd   -0.01451    0.00519   -0.00759
 30 Au    0.01005    0.00551    0.00151
 31 Pd   -0.00381   -0.00515    0.00986
 32 Pd    0.00039   -0.00930    0.00716
 33 Pd   -0.00337    0.00203   -0.02862
 34 Pd   -0.00497    0.00017    0.00842
 35 Pd   -0.00384    0.01070   -0.00718
 36 Pd   -0.01584    0.00656   -0.02426
 37 Au   -0.00391   -0.00855    0.00417
 38 Au   -0.00765    0.00572    0.01506

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.603    21.603   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     84.581    84.581   1.3% ||
Hamiltonian:                                20.782     0.076   0.0% |
 Atomic:                                     9.244     7.922   0.1% |
  XC Correction:                             1.322     1.322   0.0% |
 Calculate atomic Hamiltonians:              6.369     6.369   0.1% |
 Communicate:                                0.606     0.606   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 4.441     4.441   0.1% |
LCAO initialization:                        60.215     0.382   0.0% |
 LCAO eigensolver:                           4.995     0.002   0.0% |
  Calculate projections:                     0.030     0.030   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.539     0.539   0.0% |
  Orbital Layouts:                           0.344     0.344   0.0% |
  Potential matrix:                          4.025     4.025   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              53.697    53.697   0.8% |
 Set positions (LCAO WFS):                   1.141     0.238   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.592     0.592   0.0% |
  ST tci:                                    0.240     0.240   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                0.404     0.404   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                6446.698   477.942   7.2% |--|
 Davidson:                                5136.868   981.346  14.7% |-----|
  Apply H:                                 518.829   507.740   7.6% |--|
   HMM T:                                   11.090    11.090   0.2% |
  Subspace diag:                           897.680     0.038   0.0% |
   calc_h_matrix:                          665.250   159.717   2.4% ||
    Apply H:                               505.533   493.993   7.4% |--|
     HMM T:                                 11.540    11.540   0.2% |
   diagonalize:                             17.586    17.586   0.3% |
   rotate_psi:                             214.805   214.805   3.2% ||
  calc. matrices:                         1920.109   907.134  13.6% |----|
   Apply H:                               1012.975   990.537  14.9% |-----|
    HMM T:                                  22.438    22.438   0.3% |
  diagonalize:                             417.004   417.004   6.3% |--|
  rotate_psi:                              401.900   401.900   6.0% |-|
 Density:                                  511.086     0.008   0.0% |
  Atomic density matrices:                   1.301     1.301   0.0% |
  Mix:                                     192.127   192.127   2.9% ||
  Multipole moments:                         0.111     0.111   0.0% |
  Pseudo density:                          317.538   317.531   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              300.465     1.768   0.0% |
  Atomic:                                   41.742    21.592   0.3% |
   XC Correction:                           20.151    20.151   0.3% |
  Calculate atomic Hamiltonians:           143.735   143.735   2.2% ||
  Communicate:                               0.933     0.933   0.0% |
  Poisson:                                   0.933     0.933   0.0% |
  XC 3D grid:                              111.354   111.354   1.7% ||
 Orthonormalize:                            20.338     0.003   0.0% |
  calc_s_matrix:                             3.563     3.563   0.1% |
  inverse-cholesky:                          0.386     0.386   0.0% |
  projections:                              11.348    11.348   0.2% |
  rotate_psi_s:                              5.038     5.038   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      35.742    35.742   0.5% |
-------------------------------------------------------------------
Total:                                              6670.057 100.0%

Memory usage: 921.54 MiB
Date: Mon Mar 27 06:07:45 2023
