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

User:   lacmarco@node492.cluster
Date:   Thu Mar 23 00:25:03 2023
Arch:   x86_64
Pid:    20283
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Reference energy: -10760468.648328

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): 41564, 41666
  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*54*135 grid
  Fine grid: 84*108*270 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*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 225.94 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Au     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                APd            PPd                
          Pd             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                APd    Pd       Pd                
          Au                                      
                          Pd                      
                    Au                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Au     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:28:58  -178.439756
iter:   2 00:30:27  -166.075803  -1.29  -1.20
iter:   3 00:31:54  -158.721326  -1.58  -1.27
iter:   4 00:33:19  -169.535374  -0.65  -1.32
iter:   5 00:34:49  -147.123911  -1.17  -1.45
iter:   6 00:36:17  -140.955093  -2.06  -1.75
iter:   7 00:37:45  -139.636854  -2.05  -1.84
iter:   8 00:39:14  -138.685044  -2.46  -1.89
iter:   9 00:40:41  -138.407556  -2.53  -2.00
iter:  10 00:42:10  -138.191750  -2.75  -2.08
iter:  11 00:43:38  -137.933574  -3.25  -2.19
iter:  12 00:45:07  -137.644674  -2.85  -2.27
iter:  13 00:46:35  -137.507902  -3.02  -2.46
iter:  14 00:48:02  -137.493328c -3.75  -2.72
iter:  15 00:49:27  -137.511930c -3.99  -2.77
iter:  16 00:50:59  -137.496017c -3.98  -2.77
iter:  17 00:52:26  -137.468695c -4.27  -2.79
iter:  18 00:53:53  -137.468194c -4.73  -2.94
iter:  19 00:55:19  -137.468301c -4.61  -2.97
iter:  20 00:56:46  -137.469058c -5.04  -3.05
iter:  21 00:58:13  -137.470333c -5.52  -3.10
iter:  22 00:59:40  -137.495139c -4.52  -3.17
iter:  23 01:01:07  -137.467968c -4.91  -3.00
iter:  24 01:02:35  -137.467174c -5.45  -3.51
iter:  25 01:04:03  -137.466968c -6.11  -3.79
iter:  26 01:05:32  -137.466641c -5.93  -3.82
iter:  27 01:07:00  -137.466604c -6.01  -4.02c
iter:  28 01:08:28  -137.466718c -6.56  -4.17c
iter:  29 01:09:56  -137.466596c -6.94  -4.08c
iter:  30 01:11:24  -137.466654c -6.80  -4.27c
iter:  31 01:12:53  -137.466688c -7.27  -4.44c
iter:  32 01:14:21  -137.466688c -7.70c -4.58c

Converged after 32 iterations.

Dipole moment: (-155.953970, 1.277956, 0.001803) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -231.602883
Potential:      +32.565892
External:        +0.000000
XC:             +66.036786
Entropy (-ST):   -2.515844
Local:           -3.208562
--------------------------
Free energy:   -138.724610
Extrapolated:  -137.466688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40790    1.53463
  0   355     -0.39176    1.47451
  0   356     -0.37889    1.42315
  0   357     -0.33669    1.23598

  1   354     -0.33927    1.24814
  1   355     -0.31978    1.15474
  1   356     -0.30237    1.06882
  1   357     -0.28964    1.00529


Fermi level: -0.28858

No gap

Forces in eV/Ang:
  0 Au   -0.20535    0.00253   -0.13269
  1 Pd   -0.04665    0.14530    0.31759
  2 Au    0.20841    0.07755   -0.37592
  3 Au    0.07068   -0.07080   -0.41019
  4 Pd    0.09325    0.02485   -0.19418
  5 Pd    0.04910   -0.05840   -0.07087
  6 Pd   -0.17193    0.23430   -0.05277
  7 Pd   -0.25044    0.35967   -0.00435
  8 Pd    0.01269   -0.11072    0.21431
  9 Pd    0.34881    0.07736    0.09440
 10 Pd   -0.05233   -0.07958   -0.04408
 11 Pd    0.02969   -0.03275    0.09399
 12 Au   -0.07359    0.21167   -0.11591
 13 Pd   -0.39099   -0.03928   -0.00125
 14 Pd    0.06460   -0.06224   -0.11972
 15 Au    0.05400    0.15725   -0.22573
 16 Pd    0.19452   -0.31658   -0.01231
 17 Pd   -0.02310   -0.20699    0.05005
 18 Pd   -0.13397   -0.03386    0.43958
 19 Pd    0.07377   -0.15842    0.34656
 20 Pd    0.02553   -0.05007    0.05853
 21 Au   -0.15965   -0.02425    0.57023
 22 Pd   -0.02582   -0.06552   -0.45437
 23 Pd    0.01016   -0.04062   -0.33908
 24 Pd   -0.07328    0.07357    0.38827
 25 Pd   -0.04078    0.01060    0.36754
 26 Au    0.28535   -0.14081   -0.53046
 27 Pd   -0.02440   -0.18685   -0.03640
 28 Pd    0.15529   -0.13422   -0.13438
 29 Pd    0.14491   -0.21297   -0.27769
 30 Pd   -0.34228    0.00260    0.07583
 31 Pd   -0.19492    0.18368    0.07506
 32 Au   -0.13008   -0.27138    0.02524
 33 Pd    0.06502   -0.03589    0.05237
 34 Pd    0.35985   -0.05256   -0.13331
 35 Pd   -0.03945   -0.08141   -0.10828
 36 Pd   -0.06299    0.16760   -0.13819
 37 Pd    0.04445    0.09601   -0.25909
 38 Pd   -0.29464    0.02872    0.07718
 39 Au    0.02378    0.12433    0.22330
 40 Au    0.24256   -0.11988   -0.02148
 41 Pd    0.35087    0.05744    0.09753
 42 Pd    0.07626    0.18467    0.31263
 43 Pd    0.02373   -0.02621    0.24780
 44 Pd   -0.04550    0.16015    0.03055
 45 Pd   -0.21392    0.15548    0.06819
 46 Au   -0.09802   -0.11315    0.24411
 47 Pd    0.08463    0.19206   -0.24699

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.260351    0.000253    9.986731    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071407    2.213175   10.031759    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.608947    4.038604   10.781795    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.799988    1.825124   10.778368    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290211    3.666894   11.619355    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490609    1.459924   11.631687    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956472    3.321397   12.452882    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153435    1.135289   12.457725    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691783    2.920454   13.298978    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.930209    0.740617   13.286986    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378060    2.557128   14.092525    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591076    0.363166   14.106333    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.068713    2.219812   14.904729    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.241787   -0.003928   14.916195    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799381    1.825980   15.723735    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.593507    4.046575   15.713133    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505151    1.434105   16.553862    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278575    3.643710   16.560098    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165082    1.095937   17.418438    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981042    3.282126   17.409136    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897881    0.727874   18.199719    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.674548    2.929102   18.250889    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585525    0.359889   18.967816    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384309    2.561024   18.979345    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863930    4.404647   10.038827    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662366    6.596995   10.036754    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.207014    8.414058   10.766340    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380853    6.210810   10.815747    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.886787    8.048276   11.625335    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.090563    5.841756   11.611005    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.529809    7.695518   12.465743    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749360    5.514981   12.465666    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.267878    7.301679   13.280070    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492202    5.126582   13.282783    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.009650    6.957120   14.083602    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174534    4.755590   14.086106    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660145    6.612695   14.902501    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875703    4.406891   14.890410    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.353829    6.232366   15.743424    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.180857    8.440572   15.758036    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.100328    5.851066   16.552945    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.906345    8.067442   16.564846    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776477    5.515080   17.405742    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.566410    7.692637   17.399260    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481150    5.146187   18.196921    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.259493    7.344364   18.200685    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.168677    4.752416   19.037664    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.982128    6.981582   18.988554    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:16:36  -141.061838  -1.50
iter:   2 01:18:09  -138.745460  -2.06  -2.01
iter:   3 01:19:41  -140.735528  -2.44  -2.25
iter:   4 01:21:12  -138.111060  -2.79  -2.00
iter:   5 01:22:43  -137.881485  -3.28  -2.41
iter:   6 01:24:15  -137.823740c -3.48  -2.62
iter:   7 01:25:46  -137.780477c -3.74  -2.70
iter:   8 01:27:19  -137.769988c -3.79  -2.85
iter:   9 01:28:53  -137.768135c -4.35  -2.98
iter:  10 01:30:27  -137.774743c -4.58  -3.06
iter:  11 01:32:02  -137.768896c -4.63  -3.03
iter:  12 01:33:37  -137.764355c -4.70  -3.13
iter:  13 01:35:11  -137.763356c -5.09  -3.31
iter:  14 01:36:44  -137.762800c -5.42  -3.39
iter:  15 01:38:18  -137.762844c -5.54  -3.51
iter:  16 01:39:51  -137.762821c -5.55  -3.59
iter:  17 01:41:22  -137.762244c -5.68  -3.61
iter:  18 01:42:55  -137.761889c -6.00  -3.70
iter:  19 01:44:26  -137.761658c -6.29  -3.83
iter:  20 01:45:59  -137.761526c -6.30  -3.91
iter:  21 01:47:32  -137.761508c -6.29  -3.99
iter:  22 01:49:03  -137.761458c -6.58  -4.10c
iter:  23 01:50:35  -137.761442c -6.93  -4.08c
iter:  24 01:52:08  -137.761453c -7.18  -4.18c
iter:  25 01:53:41  -137.761434c -7.15  -4.22c
iter:  26 01:55:15  -137.761452c -7.17  -4.28c
iter:  27 01:56:48  -137.761495c -7.34  -4.40c
iter:  28 01:58:22  -137.761475c -7.62c -4.49c

Converged after 28 iterations.

Dipole moment: (-156.537550, 1.445018, 0.001862) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -241.373496
Potential:      +40.670852
External:        +0.000000
XC:             +67.388657
Entropy (-ST):   -2.509039
Local:           -3.192969
--------------------------
Free energy:   -139.015995
Extrapolated:  -137.761475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42258    1.54640
  0   355     -0.39908    1.45874
  0   356     -0.38851    1.41604
  0   357     -0.34401    1.21689

  1   354     -0.34771    1.23443
  1   355     -0.33400    1.16870
  1   356     -0.31496    1.07501
  1   357     -0.30318    1.01625


Fermi level: -0.29993

No gap

Forces in eV/Ang:
  0 Au   -0.02064   -0.03611    0.02084
  1 Pd   -0.02723    0.03734    0.20319
  2 Au    0.03745   -0.06797   -0.10854
  3 Au    0.09989    0.00208   -0.16083
  4 Pd   -0.04579    0.07056   -0.15257
  5 Pd   -0.08811    0.04073   -0.07681
  6 Pd    0.04481    0.00418   -0.00287
  7 Pd    0.01427   -0.06188   -0.03603
  8 Pd    0.00620   -0.00625   -0.16756
  9 Pd    0.01741   -0.05817   -0.12151
 10 Pd   -0.07406   -0.01795   -0.02729
 11 Pd   -0.02355    0.03429   -0.00428
 12 Au    0.00864   -0.04146    0.07709
 13 Pd    0.00769   -0.00265   -0.00114
 14 Pd    0.08539    0.07865    0.12405
 15 Au   -0.08360   -0.04936    0.18087
 16 Pd    0.00075    0.02772   -0.03162
 17 Pd    0.01643   -0.03147    0.02019
 18 Pd    0.00682   -0.04079    0.21186
 19 Pd    0.04991   -0.09174    0.16628
 20 Pd   -0.00126   -0.01617    0.03834
 21 Au   -0.02521    0.07538    0.16767
 22 Pd    0.01658   -0.02921   -0.22145
 23 Pd   -0.05891   -0.00740   -0.19553
 24 Pd    0.02193    0.02813    0.22294
 25 Pd   -0.02211   -0.01068    0.21483
 26 Au    0.03576   -0.10230   -0.14766
 27 Pd    0.03592    0.01297   -0.01227
 28 Pd   -0.02978    0.03402   -0.13835
 29 Pd   -0.04373    0.02464   -0.18761
 30 Pd   -0.02862    0.03779    0.00988
 31 Pd    0.05575   -0.07175    0.01431
 32 Au    0.06721    0.13853   -0.07069
 33 Pd   -0.06045   -0.07641   -0.11808
 34 Pd   -0.02259    0.07044   -0.02555
 35 Pd   -0.05537    0.04097   -0.00385
 36 Pd   -0.02041    0.01452    0.02235
 37 Pd    0.05913    0.00792   -0.01003
 38 Pd   -0.00854    0.06715    0.09237
 39 Au   -0.05664   -0.00592   -0.01747
 40 Au    0.00393   -0.07539   -0.02295
 41 Pd    0.09267   -0.02047   -0.07846
 42 Pd    0.13081   -0.01023    0.15514
 43 Pd    0.06728   -0.06315    0.20896
 44 Pd   -0.03677    0.02172    0.01387
 45 Pd   -0.06098   -0.00144    0.04214
 46 Au   -0.05857    0.02315    0.06210
 47 Pd   -0.03146    0.10442   -0.16439

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.252960   -0.004177    9.986204    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.066925    2.221231   10.064479    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.618500    4.031977   10.759470    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.814067    1.823720   10.748737    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286709    3.676250   11.595826    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480810    1.463615   11.620473    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958004    3.327421   12.451286    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149325    1.136046   12.453144    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692852    2.917076   13.283182    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.940568    0.735203   13.274099    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367623    2.553027   14.088097    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588845    0.366659   14.108009    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.068059    2.219631   14.911590    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.233558   -0.005181   14.916024    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.811514    1.834295   15.736344    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.584383    4.044133   15.730315    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509815    1.430114   16.549642    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280076    3.634935   16.563784    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.162782    1.090071   17.455103    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988979    3.267000   17.437949    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898324    0.724688   18.205860    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.667663    2.937903   18.285130    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586979    0.354719   18.929612    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377224    2.559149   18.947071    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864934    4.409873   10.075664    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658659    6.595916   10.072096    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.218164    8.398032   10.735522    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384746    6.208032   10.813366    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.886733    8.049352   11.604979    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.088530    5.839816   11.581158    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.518209    7.700277   12.468753    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751711    5.510376   12.469208    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.273176    7.312525   13.271876    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486215    5.116240   13.269334    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.015296    6.964643   14.077294    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166723    4.758770   14.083083    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.656128    6.618438   14.902033    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.884098    4.410130   14.883076    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.345845    6.241388   15.756720    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.174375    8.442758   15.761111    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.106515    5.838878   16.549588    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.926108    8.066247   16.557383    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.794531    5.518147   17.432373    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575333    7.684171   17.431059    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475509    5.152649   18.199363    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.246887    7.347839   18.207526    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.159093    4.752636   19.051119    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.980205    6.999074   18.962315    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:00:38  -139.956172  -1.87
iter:   2 02:02:13  -139.355853  -2.10  -2.09
iter:   3 02:03:47  -139.718329  -2.58  -2.22
iter:   4 02:05:20  -137.958521  -3.11  -2.11
iter:   5 02:06:54  -137.893474  -3.83  -2.71
iter:   6 02:08:29  -137.874131c -3.81  -2.85
iter:   7 02:10:03  -137.862945c -4.33  -2.94
iter:   8 02:11:37  -137.858809c -4.27  -3.07
iter:   9 02:13:10  -137.857771c -4.79  -3.21
iter:  10 02:14:45  -137.858733c -4.97  -3.31
iter:  11 02:16:18  -137.872884c -4.88  -3.38
iter:  12 02:17:52  -137.856533c -5.07  -3.11
iter:  13 02:19:26  -137.856526c -5.49  -3.63
iter:  14 02:21:01  -137.856527c -5.91  -3.69
iter:  15 02:22:34  -137.856189c -5.98  -3.80
iter:  16 02:24:06  -137.856130c -5.82  -3.92
iter:  17 02:25:37  -137.856670c -6.09  -4.10c
iter:  18 02:27:08  -137.856032c -6.49  -3.83
iter:  19 02:28:41  -137.856002c -6.96  -4.22c
iter:  20 02:30:16  -137.856014c -6.74  -4.29c
iter:  21 02:31:50  -137.855964c -7.09  -4.44c
iter:  22 02:33:26  -137.855994c -7.35  -4.53c
iter:  23 02:35:02  -137.856027c -7.49c -4.62c

Converged after 23 iterations.

Dipole moment: (-156.252811, 1.608169, -0.000778) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -243.754114
Potential:      +42.506488
External:        +0.000000
XC:             +67.871256
Entropy (-ST):   -2.493769
Local:           -3.232772
--------------------------
Free energy:   -139.102912
Extrapolated:  -137.856027

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43221    1.54686
  0   355     -0.40745    1.45432
  0   356     -0.39628    1.40888
  0   357     -0.35522    1.22503

  1   354     -0.35702    1.23358
  1   355     -0.34248    1.16380
  1   356     -0.32479    1.07666
  1   357     -0.31451    1.02539


Fermi level: -0.30943

No gap

Forces in eV/Ang:
  0 Au    0.02974   -0.02369    0.04333
  1 Pd    0.01980   -0.03884    0.06774
  2 Au    0.00827   -0.04699   -0.09033
  3 Au   -0.00393   -0.03405   -0.10321
  4 Pd   -0.03758    0.02389   -0.03603
  5 Pd   -0.01840    0.01521   -0.05856
  6 Pd    0.01782   -0.07475    0.12258
  7 Pd    0.03833   -0.07925    0.02157
  8 Pd   -0.01939    0.01134   -0.09491
  9 Pd   -0.06387    0.00967   -0.09300
 10 Pd   -0.00770    0.03331   -0.01865
 11 Pd   -0.04230    0.04802   -0.05656
 12 Au    0.04238   -0.04873    0.06599
 13 Pd    0.09168    0.00982    0.03326
 14 Pd   -0.01420    0.02657    0.06762
 15 Au   -0.00550   -0.02015    0.06401
 16 Pd   -0.00178    0.06980   -0.06768
 17 Pd    0.04541    0.05031   -0.03593
 18 Pd    0.05077   -0.04158    0.06449
 19 Pd   -0.01428    0.00580    0.06557
 20 Pd   -0.00826   -0.00719    0.00030
 21 Au   -0.00805    0.04257    0.10349
 22 Pd    0.01504    0.01664   -0.03472
 23 Pd   -0.06720    0.02350   -0.02262
 24 Pd    0.05829   -0.01069    0.02793
 25 Pd    0.01245   -0.02891    0.05577
 26 Au   -0.02404    0.00603   -0.09128
 27 Pd    0.00792    0.07015   -0.01271
 28 Pd   -0.07285    0.04592   -0.06947
 29 Pd   -0.06761    0.07484   -0.04042
 30 Pd    0.07726    0.04052    0.04040
 31 Pd    0.05230   -0.04041    0.06966
 32 Au    0.01891    0.06860   -0.04193
 33 Pd   -0.02782    0.00380   -0.00201
 34 Pd   -0.10264    0.02162   -0.01824
 35 Pd   -0.03672    0.04344   -0.01196
 36 Pd    0.04679   -0.06575    0.06447
 37 Pd   -0.00178   -0.02662    0.08253
 38 Pd    0.03743   -0.00141   -0.02744
 39 Au    0.01817   -0.00540   -0.01832
 40 Au   -0.00687   -0.04792   -0.00478
 41 Pd   -0.06871   -0.06560   -0.14492
 42 Pd    0.00099   -0.03098    0.06719
 43 Pd    0.04401   -0.00750    0.10101
 44 Pd    0.03221   -0.04068    0.06622
 45 Pd    0.05202   -0.05270    0.04786
 46 Au   -0.03043    0.05613   -0.01901
 47 Pd   -0.06450    0.02131   -0.08433

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.252539   -0.008512    9.990308    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067864    2.219856   10.086099    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.624672    4.024832   10.736792    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.818080    1.817873   10.721985    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281848    3.682236   11.582417    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476359    1.465923   11.608742    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958710    3.321744   12.466825    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150371    1.129920   12.454814    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690660    2.916372   13.268828    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.938902    0.736046   13.259292    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363211    2.555492   14.083873    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582897    0.373674   14.101939    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.072726    2.215580   14.920900    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.239030   -0.004660   14.920468    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813553    1.839303   15.747329    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.581916    4.042694   15.740708    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513177    1.434643   16.539222    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286334    3.636918   16.560494    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167415    1.082491   17.478808    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990024    3.261890   17.458609    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897633    0.722267   18.208223    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.662816    2.945672   18.315086    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589080    0.354818   18.909354    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366396    2.561344   18.931416    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872193    4.410693   10.093833    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658876    6.591849   10.093391    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.221321    8.392934   10.708600    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386537    6.214516   10.810576    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.878757    8.054206   11.588603    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080619    5.846834   11.564478    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.521445    7.707041   12.475942    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757020    5.505951   12.480489    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.275528    7.321323   13.264364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481680    5.113612   13.266189    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.007281    6.968893   14.071540    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159225    4.764485   14.079345    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660644    6.613088   14.908948    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.886596    4.408548   14.889161    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.345216    6.243907   15.757425    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.175434    8.444121   15.762171    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.110175    5.827732   16.547800    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.926269    8.057754   16.537001    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.800317    5.517016   17.452265    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583916    7.680621   17.456088    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477840    5.150791   18.209344    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.248015    7.343515   18.216632    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.151266    4.758908   19.055053    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.972004    7.008887   18.941007    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:37:13  -138.538984  -2.27
iter:   2 02:38:45  -140.283685  -2.40  -2.34
iter:   3 02:40:17  -138.578034  -2.75  -2.11
iter:   4 02:41:47  -137.933442  -3.47  -2.38
iter:   5 02:43:18  -137.911663  -3.97  -2.96
iter:   6 02:44:51  -137.905975c -4.37  -3.09
iter:   7 02:46:26  -137.901966c -4.44  -3.19
iter:   8 02:47:58  -137.901160c -4.99  -3.34
iter:   9 02:49:29  -137.902534c -5.25  -3.43
iter:  10 02:50:59  -137.901463c -5.30  -3.45
iter:  11 02:52:30  -137.900156c -5.53  -3.53
iter:  12 02:54:02  -137.900071c -5.79  -3.81
iter:  13 02:55:35  -137.900159c -6.12  -3.87
iter:  14 02:57:08  -137.899966c -6.35  -3.94
iter:  15 02:58:39  -137.900096c -6.19  -4.03c
iter:  16 03:00:12  -137.899964c -6.54  -4.13c
iter:  17 03:01:43  -137.899919c -6.79  -4.21c
iter:  18 03:03:17  -137.899901c -7.20  -4.44c
iter:  19 03:04:48  -137.899911c -7.12  -4.48c
iter:  20 03:06:20  -137.899878c -7.37  -4.57c
iter:  21 03:07:51  -137.899914c -7.57c -4.68c

Converged after 21 iterations.

Dipole moment: (-156.209746, 1.633832, -0.000918) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -246.013327
Potential:      +44.306275
External:        +0.000000
XC:             +68.268407
Entropy (-ST):   -2.481053
Local:           -3.220743
--------------------------
Free energy:   -139.140441
Extrapolated:  -137.899914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43931    1.54101
  0   355     -0.41593    1.45316
  0   356     -0.40417    1.40519
  0   357     -0.36823    1.24505

  1   354     -0.36697    1.23912
  1   355     -0.34987    1.15705
  1   356     -0.33364    1.07707
  1   357     -0.32267    1.02235


Fermi level: -0.31820

No gap

Forces in eV/Ang:
  0 Au    0.02486   -0.00228    0.02288
  1 Pd    0.02576   -0.02897   -0.00151
  2 Au    0.01027   -0.01341   -0.04465
  3 Au   -0.01975   -0.01214   -0.05962
  4 Pd   -0.00520    0.00008    0.02211
  5 Pd    0.01620   -0.00405   -0.03666
  6 Pd   -0.01373   -0.01612    0.06769
  7 Pd    0.00882   -0.02015    0.04574
  8 Pd   -0.01349    0.01728   -0.03539
  9 Pd   -0.05764    0.02512   -0.05262
 10 Pd    0.03725    0.02920   -0.03095
 11 Pd   -0.00928   -0.00028   -0.05846
 12 Au    0.00143   -0.01099    0.05425
 13 Pd    0.04542    0.00846    0.04709
 14 Pd   -0.01872    0.00752    0.02536
 15 Au    0.01578   -0.02171    0.02667
 16 Pd   -0.01025    0.02515   -0.04619
 17 Pd    0.03333    0.03255   -0.03464
 18 Pd    0.02597   -0.00949    0.00358
 19 Pd   -0.02746    0.02229    0.03732
 20 Pd    0.01028    0.02033   -0.00547
 21 Au   -0.02667    0.01012    0.04103
 22 Pd   -0.01418    0.01880   -0.00522
 23 Pd   -0.02555    0.01962    0.03126
 24 Pd    0.02840   -0.02722   -0.00054
 25 Pd    0.01859   -0.02149   -0.00057
 26 Au   -0.03903    0.03539   -0.06262
 27 Pd   -0.02497    0.02711   -0.01292
 28 Pd   -0.02102    0.00440   -0.01139
 29 Pd   -0.00791    0.00936    0.02044
 30 Pd    0.02268    0.02301    0.04976
 31 Pd    0.00418    0.00840    0.05617
 32 Au    0.00044    0.02026   -0.01646
 33 Pd   -0.00728    0.02364   -0.00691
 34 Pd   -0.04665   -0.01798   -0.03571
 35 Pd    0.00038    0.00307   -0.02419
 36 Pd    0.02336   -0.01530    0.04760
 37 Pd   -0.01559   -0.01937    0.08195
 38 Pd    0.04916   -0.01100   -0.01792
 39 Au    0.02547   -0.03696   -0.01043
 40 Au   -0.02405   -0.01046   -0.02456
 41 Pd   -0.03488   -0.02773   -0.09120
 42 Pd   -0.02307   -0.01640    0.02920
 43 Pd    0.00458    0.00722    0.01457
 44 Pd    0.02297   -0.03125    0.04330
 45 Pd    0.06154   -0.04306    0.01172
 46 Au   -0.00313    0.02627   -0.01930
 47 Pd   -0.02964   -0.00466   -0.01579

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.254504   -0.010528    9.994289    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071246    2.216746   10.096859    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.629827    4.020351   10.720013    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.818314    1.814202   10.700714    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279696    3.685131   11.578551    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476520    1.466196   11.598407    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956407    3.319631   12.480486    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150532    1.126679   12.461595    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688266    2.918018   13.258323    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.932284    0.739570   13.246057    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366226    2.559708   14.077270    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579851    0.375661   14.092022    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.073673    2.213610   14.932139    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.244805   -0.003545   14.928780    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813180    1.842688   15.755326    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.582584    4.039128   15.749127    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513702    1.437943   16.528967    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293103    3.640412   16.555084    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171722    1.078273   17.491840    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987450    3.261352   17.474687    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899227    0.724225   18.209045    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.655981    2.950292   18.335428    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587493    0.356758   18.896569    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358895    2.564478   18.926645    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878183    4.407688   10.104820    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661116    6.587446   10.104789    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.218614    8.394357   10.686248    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383578    6.219177   10.807444    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.874166    8.055725   11.579529    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077745    5.848898   11.558363    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.522814    7.712904   12.486036    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.758605    5.506142   12.492594    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.276520    7.327259   13.258914    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478807    5.114986   13.262505    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.000238    6.968048   14.063267    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.156245    4.766489   14.073910    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664487    6.610916   14.917409    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.886174    4.405985   14.901329    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.350532    6.244248   15.757091    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178722    8.439424   15.761992    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.109012    5.821297   16.542986    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.925058    8.051505   16.517332    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.801068    5.515281   17.466458    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588034    7.679550   17.469760    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.480932    5.147020   18.218834    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.255212    7.336870   18.221807    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.147201    4.764091   19.055811    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.965503    7.013714   18.928852    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:10:03  -138.126809  -2.54
iter:   2 03:11:34  -138.022991  -3.02  -2.57
iter:   3 03:13:05  -137.934637c -3.75  -2.78
iter:   4 03:14:37  -137.984795c -4.06  -3.03
iter:   5 03:16:10  -137.919885c -4.44  -2.79
iter:   6 03:17:40  -137.917347c -4.54  -3.27
iter:   7 03:19:11  -137.916578c -4.96  -3.42
iter:   8 03:20:42  -137.916338c -5.33  -3.51
iter:   9 03:22:15  -137.916374c -5.45  -3.61
iter:  10 03:23:47  -137.916042c -5.48  -3.73
iter:  11 03:25:19  -137.916152c -5.89  -3.85
iter:  12 03:26:50  -137.915916c -6.21  -3.77
iter:  13 03:28:21  -137.915759c -6.40  -4.00c
iter:  14 03:29:52  -137.915764c -6.41  -4.12c
iter:  15 03:31:21  -137.915689c -6.44  -4.27c
iter:  16 03:32:50  -137.915644c -6.99  -4.47c
iter:  17 03:34:21  -137.915643c -7.23  -4.51c
iter:  18 03:35:54  -137.915682c -7.41c -4.54c

Converged after 18 iterations.

Dipole moment: (-156.238975, 1.705170, -0.001518) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -247.601313
Potential:      +45.585052
External:        +0.000000
XC:             +68.547085
Entropy (-ST):   -2.474772
Local:           -3.209119
--------------------------
Free energy:   -139.153068
Extrapolated:  -137.915682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44498    1.53722
  0   355     -0.42308    1.45478
  0   356     -0.41036    1.40293
  0   357     -0.37806    1.25956

  1   354     -0.37551    1.24761
  1   355     -0.35625    1.15530
  1   356     -0.34027    1.07655
  1   357     -0.32864    1.01852


Fermi level: -0.32493

No gap

Forces in eV/Ang:
  0 Au    0.00335    0.00849    0.01316
  1 Pd    0.00461    0.00457   -0.01908
  2 Au    0.00193   -0.00414    0.00107
  3 Au    0.00483   -0.00324   -0.00491
  4 Pd    0.01479   -0.01127    0.02716
  5 Pd    0.01126   -0.00364   -0.01159
  6 Pd   -0.01017    0.01256    0.00815
  7 Pd   -0.00405    0.01839    0.02700
  8 Pd    0.00167    0.00911    0.00482
  9 Pd   -0.02255    0.02159   -0.01166
 10 Pd    0.01087    0.01164   -0.01655
 11 Pd   -0.00250    0.00235   -0.03074
 12 Au    0.00629   -0.01104    0.03430
 13 Pd    0.00477   -0.00038    0.04120
 14 Pd   -0.01158   -0.01564   -0.01629
 15 Au    0.02442    0.00115   -0.00779
 16 Pd   -0.00802    0.00017   -0.00559
 17 Pd   -0.01328   -0.00053    0.00506
 18 Pd   -0.00486    0.00558   -0.01919
 19 Pd   -0.02619    0.02654    0.02116
 20 Pd    0.00874    0.01541   -0.01326
 21 Au   -0.01525   -0.00130    0.00402
 22 Pd   -0.02462    0.01221   -0.00213
 23 Pd    0.00252    0.00287    0.02045
 24 Pd    0.00392   -0.01752    0.00114
 25 Pd    0.00692   -0.00928   -0.01042
 26 Au   -0.01100    0.00029   -0.01215
 27 Pd   -0.01156   -0.00348    0.00403
 28 Pd   -0.00675   -0.00937    0.00902
 29 Pd    0.00723   -0.00213    0.02540
 30 Pd   -0.00594   -0.00216    0.02007
 31 Pd   -0.00881    0.01180    0.01493
 32 Au   -0.00837   -0.01356   -0.01532
 33 Pd   -0.00378    0.02303    0.00757
 34 Pd   -0.00337   -0.01984   -0.02606
 35 Pd    0.01288   -0.00389   -0.01881
 36 Pd    0.01470   -0.00586    0.03057
 37 Pd    0.00315   -0.00754    0.04809
 38 Pd    0.00866   -0.02418   -0.00739
 39 Au    0.02414   -0.00601   -0.00923
 40 Au    0.00152    0.01205   -0.01215
 41 Pd   -0.00643    0.00573   -0.00798
 42 Pd   -0.02506    0.00416    0.00210
 43 Pd   -0.00689    0.00227   -0.02812
 44 Pd   -0.00425   -0.00778    0.00289
 45 Pd    0.02251   -0.00395   -0.01507
 46 Au    0.01673   -0.00805   -0.00427
 47 Pd    0.01254   -0.01072    0.01212

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    24.986    24.986   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    131.160   131.160   1.1% |
Hamiltonian:                                16.598     0.095   0.0% |
 Atomic:                                     2.317     0.863   0.0% |
  XC Correction:                             1.454     1.454   0.0% |
 Calculate atomic Hamiltonians:              9.357     9.357   0.1% |
 Communicate:                                0.026     0.026   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 4.751     4.751   0.0% |
LCAO initialization:                       134.357     0.413   0.0% |
 LCAO eigensolver:                           8.369     0.002   0.0% |
  Calculate projections:                     0.095     0.095   0.0% |
  DenseAtomicCorrection:                     0.085     0.085   0.0% |
  Distribute overlap matrix:                 0.021     0.021   0.0% |
  Orbital Layouts:                           0.754     0.754   0.0% |
  Potential matrix:                          7.354     7.354   0.1% |
  Sum over cells:                            0.058     0.058   0.0% |
 LCAO to grid:                             123.692   123.692   1.1% |
 Set positions (LCAO WFS):                   1.882     0.430   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.982     0.982   0.0% |
  ST tci:                                    0.373     0.373   0.0% |
  mktci:                                     0.094     0.094   0.0% |
PWDescriptor:                                0.690     0.690   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                               11120.330   242.455   2.1% ||
 Davidson:                                9695.270  1973.731  17.2% |------|
  Apply H:                                 823.803   809.755   7.1% |--|
   HMM T:                                   14.048    14.048   0.1% |
  Subspace diag:                          1603.273     0.032   0.0% |
   calc_h_matrix:                         1120.811   285.776   2.5% ||
    Apply H:                               835.036   820.830   7.2% |--|
     HMM T:                                 14.206    14.206   0.1% |
   diagonalize:                             24.735    24.735   0.2% |
   rotate_psi:                             457.694   457.694   4.0% |-|
  calc. matrices:                         3480.195  1839.609  16.0% |-----|
   Apply H:                               1640.585  1612.498  14.1% |-----|
    HMM T:                                  28.087    28.087   0.2% |
  diagonalize:                             883.600   883.600   7.7% |--|
  rotate_psi:                              930.669   930.669   8.1% |--|
 Density:                                  725.976     0.007   0.0% |
  Atomic density matrices:                   1.603     1.603   0.0% |
  Mix:                                     270.099   270.099   2.4% ||
  Multipole moments:                         0.137     0.137   0.0% |
  Pseudo density:                          454.131   454.124   4.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              421.075     2.193   0.0% |
  Atomic:                                   60.569    25.783   0.2% |
   XC Correction:                           34.786    34.786   0.3% |
  Calculate atomic Hamiltonians:           245.270   245.270   2.1% ||
  Communicate:                               0.510     0.510   0.0% |
  Poisson:                                   1.330     1.330   0.0% |
  XC 3D grid:                              111.204   111.204   1.0% |
 Orthonormalize:                            35.553     0.002   0.0% |
  calc_s_matrix:                             5.891     5.891   0.1% |
  inverse-cholesky:                          0.556     0.556   0.0% |
  projections:                              19.183    19.183   0.2% |
  rotate_psi_s:                              9.920     9.920   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      48.308    48.308   0.4% |
-------------------------------------------------------------------
Total:                                             11476.462 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 03:36:19 2023
