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

User:   lacmarco@node248.cluster
Date:   Mon Mar 27 04:43:17 2023
Arch:   x86_64
Pid:    72757
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: -8766591.846592

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: 174.17 MiB
  Calculator: 464.56 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: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 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: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     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 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 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 Au    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  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 04:45:03  -145.200487
iter:   2 04:45:43  -135.246411  -1.30  -1.20
iter:   3 04:46:23  -130.438986  -1.56  -1.27
iter:   4 04:47:02  -159.061897  -0.69  -1.31
iter:   5 04:47:42  -120.916005  -1.01  -1.30
iter:   6 04:48:22  -116.488497  -1.77  -1.74
iter:   7 04:49:01  -115.442280  -2.25  -1.76
iter:   8 04:49:40  -112.576516  -1.87  -1.85
iter:   9 04:50:19  -112.216453  -2.50  -1.98
iter:  10 04:50:59  -112.361899  -2.79  -2.08
iter:  11 04:51:39  -112.079082c -3.21  -2.12
iter:  12 04:52:18  -112.124156c -3.19  -2.22
iter:  13 04:52:58  -112.005356c -3.09  -2.27
iter:  14 04:53:38  -111.870432c -3.50  -2.40
iter:  15 04:54:16  -111.866746c -3.65  -2.53
iter:  16 04:54:52  -111.825486c -3.60  -2.65
iter:  17 04:55:31  -111.820229c -3.99  -2.74
iter:  18 04:56:09  -111.788741c -3.99  -2.77
iter:  19 04:56:48  -111.779256c -4.34  -3.02
iter:  20 04:57:26  -111.776139c -4.66  -3.15
iter:  21 04:58:02  -111.776241c -4.84  -3.29
iter:  22 04:58:40  -111.777426c -5.19  -3.35
iter:  23 04:59:18  -111.776505c -5.44  -3.33
iter:  24 04:59:56  -111.775821c -5.37  -3.39
iter:  25 05:00:35  -111.775131c -5.68  -3.50
iter:  26 05:01:13  -111.774902c -5.83  -3.65
iter:  27 05:01:51  -111.774760c -6.07  -3.75
iter:  28 05:02:28  -111.774899c -6.18  -3.86
iter:  29 05:03:06  -111.774711c -6.38  -3.84
iter:  30 05:03:44  -111.774717c -6.74  -3.92
iter:  31 05:04:22  -111.774704c -6.54  -4.03c
iter:  32 05:04:59  -111.774681c -6.84  -4.12c
iter:  33 05:05:36  -111.774687c -7.05  -4.27c
iter:  34 05:06:14  -111.774689c -7.43c -4.34c

Converged after 34 iterations.

Dipole moment: (0.617600, -0.115483, -0.011503) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -189.534688
Potential:      +27.889456
External:        +0.000000
XC:             +53.483009
Entropy (-ST):   -2.130744
Local:           -2.547094
--------------------------
Free energy:   -112.840061
Extrapolated:  -111.774689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42095    1.42349
  0   288     -0.40070    1.33698
  0   289     -0.37422    1.21488
  0   290     -0.35583    1.12566

  1   287     -0.41287    1.38976
  1   288     -0.38198    1.25156
  1   289     -0.36015    1.14686
  1   290     -0.34599    1.07697


Fermi level: -0.33057

No gap

Forces in eV/Ang:
  0 Pd    0.14775    0.05218    0.52363
  1 Au    0.03595   -0.00240   -0.01311
  2 Au    0.16222   -0.25519   -0.71825
  3 Pd    0.07547   -0.08700    0.10720
  4 Pd    0.10372   -0.01951   -0.24886
  5 Pd   -0.00586   -0.14483   -0.13562
  6 Pd   -0.09383    0.04027   -0.03064
  7 Pd   -0.26320    0.03991   -0.11786
  8 Pd   -0.07563   -0.40222    0.23701
  9 Pd    0.19021    0.23939   -0.08952
 10 Pd   -0.00254   -0.07490   -0.07437
 11 Pd    0.06957    0.06097   -0.10160
 12 Au    0.00693    0.00649   -0.00358
 13 Pd   -0.14203   -0.14246   -0.03742
 14 Pd   -0.04819    0.04047   -0.03605
 15 Pd   -0.03770    0.02301   -0.00306
 16 Au    0.06928    0.14247   -0.24303
 17 Pd    0.08978    0.14044    0.12635
 18 Pd    0.25433    0.23066    0.23561
 19 Pd   -0.00085   -0.11849    0.30773
 20 Pd    0.05237    0.11002   -0.04857
 21 Pd   -0.12114   -0.00996    0.00094
 22 Au   -0.38643    0.04839    0.53277
 23 Pd    0.14543    0.29694   -0.12710
 24 Pd   -0.13760    0.04362    0.05074
 25 Pd    0.02477    0.01106   -0.05785
 26 Pd    0.12341    0.21190   -0.11329
 27 Pd   -0.27839   -0.02931   -0.25691
 28 Au   -0.42058    0.13869    0.08344
 29 Au    0.34839    0.05323    0.27367
 30 Pd    0.11135    0.14764    0.03041
 31 Pd    0.05358    0.09964    0.09791
 32 Pd   -0.02546   -0.02469   -0.08462
 33 Pd   -0.12436   -0.14200   -0.06312
 34 Pd    0.02356   -0.34515   -0.18183
 35 Au    0.18378   -0.06836    0.51086
 36 Pd    0.07354   -0.15674   -0.04465
 37 Pd   -0.15242   -0.18922   -0.34121
 38 Au   -0.02750    0.03638    0.01938

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294424    0.005218   10.121377    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.078076    2.197972   10.067703    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.603622    4.004536   10.816414    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800114    1.823144   10.898960    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290021    3.661736   11.682578    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484231    1.450992   11.693903    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962515    3.301345   12.523626    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150746    1.103097   12.514904    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682421    2.890728   13.369616    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914172    0.756676   13.336963    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381978    2.557090   14.157703    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594357    0.372466   14.154980    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.075175    2.198861   14.984007    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265445   -0.014246   14.980624    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787749    1.835891   15.799986    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583630    4.032356   15.803284    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.491744    1.479721   16.598513    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288627    3.677731   16.635451    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202498    1.122172   17.465602    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971812    3.285469   17.472814    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900389    0.743739   18.256410    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677870    2.929953   18.261360    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.548757    0.371208   19.133769    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.396775    2.594275   19.067782    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855554    4.400786   10.074088    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666623    6.595742   10.063229    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.394574    6.249457   10.876910    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.046642    5.858967   11.681774    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.724672    5.509399   12.535034    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.519656    5.134484   13.373282    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188200    4.777557   14.168182    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669504    6.604600   14.994157    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866768    4.393955   14.975904    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.369797    6.214067   15.797279    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.076838    5.827384   16.604633    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.785108    5.488694   17.493127    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.492170    5.113487   18.256801    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.161824    4.743870   19.046371    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.969147    6.964643   19.082430    ( 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 05:07:12  -114.038795  -1.62
iter:   2 05:07:51  -119.064311  -1.88  -2.06
iter:   3 05:08:30  -113.610012  -2.20  -1.83
iter:   4 05:09:09  -112.239358  -2.88  -2.11
iter:   5 05:09:49  -112.210947  -3.05  -2.49
iter:   6 05:10:28  -112.044108c -3.47  -2.47
iter:   7 05:11:08  -112.013795c -3.54  -2.75
iter:   8 05:11:48  -112.008838c -3.93  -2.93
iter:   9 05:12:29  -112.006266c -4.56  -3.04
iter:  10 05:13:09  -112.006183c -4.78  -3.10
iter:  11 05:13:48  -112.007118c -4.79  -3.15
iter:  12 05:14:27  -112.003069c -4.78  -3.18
iter:  13 05:15:06  -112.003240c -5.28  -3.41
iter:  14 05:15:45  -112.002840c -5.32  -3.53
iter:  15 05:16:24  -112.002917c -5.39  -3.65
iter:  16 05:17:03  -112.002516c -5.70  -3.68
iter:  17 05:17:42  -112.002436c -5.88  -3.78
iter:  18 05:18:21  -112.002272c -6.40  -3.84
iter:  19 05:19:00  -112.002126c -6.37  -3.90
iter:  20 05:19:40  -112.001968c -6.37  -4.03c
iter:  21 05:20:18  -112.002000c -6.65  -4.13c
iter:  22 05:20:57  -112.001946c -6.88  -4.18c
iter:  23 05:21:37  -112.002023c -6.88  -4.25c
iter:  24 05:22:17  -112.002089c -6.85  -4.35c
iter:  25 05:22:55  -112.002071c -7.42c -4.33c

Converged after 25 iterations.

Dipole moment: (0.878594, 0.578006, -0.090866) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -193.721162
Potential:      +30.997419
External:        +0.000000
XC:             +54.392964
Entropy (-ST):   -2.126651
Local:           -2.607967
--------------------------
Free energy:   -113.065396
Extrapolated:  -112.002071

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43600    1.43440
  0   288     -0.41208    1.33256
  0   289     -0.38608    1.21241
  0   290     -0.37116    1.14018

  1   287     -0.42569    1.39168
  1   288     -0.39626    1.26046
  1   289     -0.37018    1.13536
  1   290     -0.35612    1.06582


Fermi level: -0.34294

No gap

Forces in eV/Ang:
  0 Pd    0.10615    0.01003    0.25797
  1 Au    0.09406    0.00164   -0.04785
  2 Au    0.05259   -0.00021   -0.15416
  3 Pd    0.03286    0.01736    0.01627
  4 Pd   -0.05245    0.03075   -0.15336
  5 Pd   -0.05178    0.03631   -0.12553
  6 Pd   -0.08136   -0.00057   -0.02610
  7 Pd   -0.06421    0.06962    0.05417
  8 Pd    0.08600    0.11478   -0.06752
  9 Pd   -0.06745   -0.07473   -0.03655
 10 Pd    0.07237    0.04079   -0.10315
 11 Pd    0.05504   -0.00367   -0.03984
 12 Au   -0.07526   -0.02335   -0.00991
 13 Pd   -0.02958    0.02544    0.06575
 14 Pd   -0.01636    0.00417    0.05972
 15 Pd   -0.09359    0.03028   -0.00254
 16 Au    0.02285   -0.10436    0.14293
 17 Pd    0.04565   -0.01392   -0.10734
 18 Pd    0.06309    0.00607    0.14915
 19 Pd    0.07465   -0.02720    0.18032
 20 Pd    0.05403    0.01833   -0.00385
 21 Pd    0.00263   -0.08593    0.01435
 22 Au   -0.05590    0.09807    0.16441
 23 Pd   -0.00426    0.02064   -0.08004
 24 Pd   -0.03638   -0.00614    0.05227
 25 Pd    0.06939   -0.05683    0.06002
 26 Pd   -0.04888    0.00666   -0.05878
 27 Pd   -0.23861   -0.08737   -0.14324
 28 Au    0.19771   -0.04477   -0.04909
 29 Au   -0.14086   -0.09569   -0.27057
 30 Pd    0.06519   -0.01215   -0.05176
 31 Pd   -0.06026    0.00066    0.04358
 32 Pd    0.07223   -0.00425    0.09790
 33 Pd    0.07285    0.09770    0.14312
 34 Pd    0.06439    0.05537    0.02118
 35 Au    0.03094    0.02097    0.25694
 36 Pd    0.00518   -0.05878   -0.01581
 37 Pd   -0.03609   -0.04016   -0.16296
 38 Au   -0.18213    0.03245   -0.11032

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310678    0.007819   10.165459    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.089835    2.198093   10.061865    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.614153    3.997407   10.778788    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805974    1.822708   10.903805    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286910    3.664710   11.658111    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478145    1.451113   11.675770    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950597    3.302401   12.519788    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136075    1.112170   12.517818    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690152    2.892658   13.368491    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911753    0.754794   13.330291    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390185    2.559671   14.143834    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602589    0.373744   14.147595    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.066760    2.196372   14.982773    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.258108   -0.015302   14.987101    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784536    1.837495   15.805812    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571876    4.036460   15.802908    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.496287    1.471751   16.608094    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296348    3.680048   16.626691    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216793    1.129287   17.489219    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980327    3.279059   17.502005    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908026    0.748898   18.254617    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674799    2.919848   18.263028    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.531606    0.383771   19.167404    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.400337    2.604902   19.055089    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.847563    4.401298   10.081479    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675250    6.589550   10.068483    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.392419    6.256118   10.867034    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011601    5.848158   11.658239    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.735577    5.508140   12.531742    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.513244    5.125021   13.349955    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198755    4.780277   14.163108    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664104    6.607450   15.001867    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874321    4.392781   14.984745    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374667    6.221288   15.811891    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084858    5.824108   16.601993    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.793763    5.489190   17.536736    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.494810    5.102401   18.253750    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.153453    4.734009   19.018234    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.947551    6.969367   19.070351    ( 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 05:23:53  -113.623506  -1.98
iter:   2 05:24:32  -113.077220  -2.11  -2.09
iter:   3 05:25:11  -112.651470  -2.87  -2.29
iter:   4 05:25:50  -112.133470  -3.46  -2.30
iter:   5 05:26:29  -112.102654  -4.04  -2.78
iter:   6 05:27:08  -112.094093c -4.16  -2.95
iter:   7 05:27:47  -112.089047c -4.30  -3.06
iter:   8 05:28:26  -112.088523c -4.67  -3.22
iter:   9 05:29:05  -112.088483c -4.91  -3.31
iter:  10 05:29:44  -112.097854c -4.96  -3.36
iter:  11 05:30:23  -112.087620c -5.14  -3.15
iter:  12 05:31:03  -112.087893c -5.34  -3.60
iter:  13 05:31:42  -112.087818c -5.67  -3.73
iter:  14 05:32:21  -112.087488c -5.83  -3.86
iter:  15 05:32:59  -112.087284c -6.00  -4.01c
iter:  16 05:33:39  -112.087207c -6.27  -4.13c
iter:  17 05:34:20  -112.087250c -6.62  -4.16c
iter:  18 05:34:59  -112.087176c -6.97  -4.19c
iter:  19 05:35:38  -112.087197c -7.05  -4.41c
iter:  20 05:36:18  -112.087227c -7.16  -4.53c
iter:  21 05:36:58  -112.087247c -7.43c -4.64c

Converged after 21 iterations.

Dipole moment: (0.511493, 0.493907, -0.080100) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -196.589157
Potential:      +33.311881
External:        +0.000000
XC:             +54.823555
Entropy (-ST):   -2.115955
Local:           -2.575548
--------------------------
Free energy:   -113.145224
Extrapolated:  -112.087247

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44707    1.43864
  0   288     -0.41861    1.31692
  0   289     -0.39844    1.22356
  0   290     -0.38242    1.14622

  1   287     -0.43957    1.40785
  1   288     -0.40388    1.24922
  1   289     -0.37692    1.11920
  1   290     -0.36216    1.04595


Fermi level: -0.35296

No gap

Forces in eV/Ang:
  0 Pd    0.08204   -0.00667    0.06396
  1 Au    0.07785   -0.03004   -0.03315
  2 Au   -0.00613    0.00153   -0.10708
  3 Pd    0.00415    0.05501   -0.01112
  4 Pd   -0.06125   -0.01522   -0.13056
  5 Pd   -0.04802    0.06951   -0.08132
  6 Pd    0.00067    0.01583    0.02923
  7 Pd    0.01079   -0.00554    0.09876
  8 Pd    0.01894    0.08209   -0.07323
  9 Pd   -0.04688   -0.02131    0.04758
 10 Pd   -0.01932    0.05905   -0.00578
 11 Pd   -0.02916   -0.00742    0.01908
 12 Au    0.02366   -0.01047    0.05192
 13 Pd    0.04418   -0.00275   -0.01421
 14 Pd    0.00302   -0.02503   -0.02477
 15 Pd    0.01347    0.01139   -0.00914
 16 Au    0.01312   -0.02454    0.06855
 17 Pd   -0.00930   -0.05959   -0.18264
 18 Pd    0.03705   -0.01558    0.05641
 19 Pd    0.05061    0.02049    0.06290
 20 Pd    0.01614   -0.04822    0.04812
 21 Pd    0.05008   -0.03133    0.03250
 22 Au   -0.00576    0.04250    0.10459
 23 Pd   -0.04147   -0.03127   -0.01875
 24 Pd    0.01878   -0.01201    0.04160
 25 Pd    0.04468   -0.01854    0.02706
 26 Pd   -0.07567   -0.01646   -0.07555
 27 Pd   -0.03678   -0.06165   -0.00113
 28 Au    0.00660   -0.02763   -0.02835
 29 Au   -0.02654    0.00445   -0.07604
 30 Pd   -0.03811   -0.00166   -0.05560
 31 Pd   -0.02003   -0.03525    0.03505
 32 Pd    0.02791   -0.00905    0.07737
 33 Pd    0.03892    0.01523   -0.01782
 34 Pd    0.06802    0.06007    0.03559
 35 Au   -0.00603    0.03145    0.13437
 36 Pd   -0.00205    0.00094   -0.00807
 37 Pd   -0.00166    0.02274   -0.04434
 38 Au   -0.17379    0.02315   -0.03558

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331501    0.008519   10.199273    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.106691    2.193458   10.054419    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.619480    3.991210   10.737730    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809884    1.829744   10.905463    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277870    3.663147   11.625277    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468418    1.459724   11.654558    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944951    3.305839   12.522449    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128441    1.115217   12.532373    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694756    2.899999   13.360328    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906487    0.754416   13.333870    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390148    2.568611   14.136772    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602124    0.373979   14.146327    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.067457    2.193944   14.990295    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260129   -0.018255   14.986701    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783108    1.834818   15.803562    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569112    4.040062   15.801313    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.501011    1.467199   16.618522    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299072    3.673793   16.597169    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.231552    1.132939   17.510082    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991237    3.278109   17.526987    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914089    0.744978   18.260672    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679599    2.911177   18.268672    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.518657    0.395643   19.203834    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.397411    2.608406   19.045657    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.845486    4.400284   10.091364    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685670    6.584596   10.073709    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.381794    6.259187   10.850055    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.988970    5.834252   11.645631    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.734240    5.505496   12.527416    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.512047    5.123064   13.333824    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198383    4.783233   14.153124    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659848    6.604538   15.011566    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881002    4.390584   14.998652    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380585    6.224136   15.813507    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.098646    5.827009   16.603799    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.798748    5.493204   17.581071    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.496559    5.096151   18.250719    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147855    4.731087   18.996002    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.912410    6.975213   19.060745    ( 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 05:37:58  -113.062582  -2.08
iter:   2 05:38:37  -113.393004  -2.29  -2.20
iter:   3 05:39:16  -113.310241  -2.70  -2.24
iter:   4 05:39:56  -112.168313  -3.29  -2.18
iter:   5 05:40:36  -112.145905  -4.09  -2.88
iter:   6 05:41:16  -112.139205c -4.18  -3.00
iter:   7 05:41:55  -112.135010c -4.40  -3.09
iter:   8 05:42:34  -112.133316c -4.70  -3.22
iter:   9 05:43:13  -112.132610c -5.08  -3.32
iter:  10 05:43:52  -112.145968c -4.97  -3.41
iter:  11 05:44:32  -112.132078c -5.03  -3.11
iter:  12 05:45:11  -112.132006c -5.61  -3.70
iter:  13 05:45:52  -112.132001c -5.83  -3.78
iter:  14 05:46:34  -112.131852c -5.91  -3.90
iter:  15 05:47:14  -112.131765c -6.22  -4.07c
iter:  16 05:47:56  -112.131906c -6.35  -4.15c
iter:  17 05:48:36  -112.131655c -6.47  -3.87
iter:  18 05:49:19  -112.131611c -6.88  -4.22c
iter:  19 05:50:01  -112.131638c -7.15  -4.30c
iter:  20 05:50:42  -112.131631c -7.08  -4.35c
iter:  21 05:51:24  -112.131673c -7.26  -4.46c
iter:  22 05:52:06  -112.131685c -7.30  -4.60c
iter:  23 05:52:48  -112.131690c -7.56c -4.74c

Converged after 23 iterations.

Dipole moment: (0.305826, 0.344481, -0.062044) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -199.034529
Potential:      +35.282746
External:        +0.000000
XC:             +55.237802
Entropy (-ST):   -2.102344
Local:           -2.566536
--------------------------
Free energy:   -113.182862
Extrapolated:  -112.131690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45983    1.44828
  0   288     -0.42588    1.30297
  0   289     -0.40936    1.22621
  0   290     -0.39398    1.15213

  1   287     -0.45364    1.42322
  1   288     -0.41144    1.23605
  1   289     -0.38509    1.10841
  1   290     -0.36898    1.02830


Fermi level: -0.36332

No gap

Forces in eV/Ang:
  0 Pd    0.03957   -0.00866   -0.05242
  1 Au    0.03250   -0.03777    0.02712
  2 Au   -0.02811    0.03080   -0.04014
  3 Pd   -0.02424    0.03522   -0.01420
  4 Pd   -0.02991   -0.06086   -0.06908
  5 Pd    0.00529    0.00975    0.01258
  6 Pd   -0.00998   -0.02164    0.04955
  7 Pd    0.03337    0.01726    0.05529
  8 Pd   -0.01652    0.04946   -0.04514
  9 Pd   -0.01698   -0.00074    0.03866
 10 Pd   -0.04595   -0.00589   -0.01014
 11 Pd   -0.01555    0.03495   -0.01463
 12 Au    0.04618    0.00647    0.04456
 13 Pd    0.01625    0.01273   -0.00071
 14 Pd    0.04317   -0.01860   -0.00176
 15 Pd    0.02011   -0.00707    0.00847
 16 Au   -0.00208   -0.02608   -0.01052
 17 Pd   -0.00197   -0.01193   -0.04719
 18 Pd    0.00249   -0.01045   -0.01546
 19 Pd    0.02550    0.02560   -0.02505
 20 Pd    0.02033   -0.04983    0.04324
 21 Pd    0.03155    0.01471    0.00494
 22 Au   -0.04295   -0.01422    0.00731
 23 Pd   -0.02046   -0.00951    0.00068
 24 Pd    0.04016   -0.01428   -0.00446
 25 Pd    0.01269    0.02161    0.01304
 26 Pd   -0.03291   -0.01272   -0.03344
 27 Pd    0.01730    0.02371    0.05856
 28 Au   -0.00788   -0.02049    0.01739
 29 Au   -0.02430    0.03677   -0.04244
 30 Pd   -0.01579   -0.01078   -0.03247
 31 Pd    0.00219   -0.05847    0.02505
 32 Pd   -0.00607    0.00005    0.03794
 33 Pd    0.03619   -0.00071   -0.01618
 34 Pd    0.00806    0.01658   -0.01877
 35 Au   -0.02265    0.00724    0.03010
 36 Pd    0.03195    0.02974   -0.02697
 37 Pd   -0.02250    0.01045   -0.01398
 38 Au   -0.07515    0.01747    0.05441

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.342014    0.007896   10.203895    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.114993    2.187900   10.055904    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.618196    3.992883   10.720555    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808234    1.835237   10.904623    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272356    3.655492   11.607951    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466742    1.462262   11.650359    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941353    3.303892   12.528712    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.129409    1.118902   12.542007    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694160    2.907102   13.353456    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903465    0.754426   13.338550    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385191    2.569595   14.132735    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601026    0.378636   14.143364    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.072544    2.194087   14.997093    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261571   -0.017497   14.987141    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787886    1.832232   15.803479    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569906    4.040258   15.802053    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.502147    1.462525   16.619642    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300221    3.671637   16.585335    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.236297    1.133337   17.514562    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997227    3.280333   17.531661    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918566    0.738710   18.266921    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683919    2.910460   18.270459    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.508657    0.397293   19.215383    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394903    2.609350   19.042603    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.849153    4.398428   10.093371    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690013    6.585829   10.076715    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.375751    6.259123   10.841688    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.983189    5.833642   11.648001    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.733484    5.502536   12.528631    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.508657    5.126464   13.323695    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197569    4.782896   14.146814    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658907    6.597112   15.017353    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882143    4.390047   15.006640    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386483    6.225066   15.813142    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102938    5.828753   16.601217    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.797932    5.494769   17.597855    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.501262    5.097430   18.246418    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.142963    4.730602   18.986963    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.894538    6.978972   19.064698    ( 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 05:53:50  -112.235189  -2.82
iter:   2 05:54:32  -112.210102  -3.29  -2.72
iter:   3 05:55:13  -112.177862c -3.92  -2.83
iter:   4 05:55:54  -112.159623c -4.33  -2.92
iter:   5 05:56:34  -112.146201c -4.84  -3.06
iter:   6 05:57:16  -112.145160c -4.97  -3.40
iter:   7 05:57:57  -112.144552c -5.12  -3.53
iter:   8 05:58:39  -112.144357c -5.51  -3.65
iter:   9 05:59:20  -112.144469c -5.75  -3.77
iter:  10 06:00:02  -112.144243c -5.84  -3.91
iter:  11 06:00:43  -112.144813c -6.08  -3.96
iter:  12 06:01:24  -112.144260c -6.37  -3.81
iter:  13 06:02:04  -112.144201c -6.64  -4.16c
iter:  14 06:02:46  -112.144181c -6.67  -4.29c
iter:  15 06:03:28  -112.144096c -6.87  -4.46c
iter:  16 06:04:09  -112.144094c -7.26  -4.54c
iter:  17 06:04:50  -112.144080c -7.40  -4.61c
iter:  18 06:05:31  -112.144114c -7.63c -4.57c

Converged after 18 iterations.

Dipole moment: (0.270280, 0.152035, -0.039709) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -199.621749
Potential:      +35.727566
External:        +0.000000
XC:             +55.356587
Entropy (-ST):   -2.097294
Local:           -2.557871
--------------------------
Free energy:   -113.192761
Extrapolated:  -112.144114

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46415    1.45085
  0   288     -0.42845    1.29793
  0   289     -0.41303    1.22616
  0   290     -0.39785    1.15306

  1   287     -0.45910    1.43050
  1   288     -0.41386    1.23013
  1   289     -0.38877    1.10845
  1   290     -0.37204    1.02521


Fermi level: -0.36700

No gap

Forces in eV/Ang:
  0 Pd    0.00871   -0.01072   -0.02880
  1 Au    0.01538   -0.01737    0.03010
  2 Au   -0.01321    0.01539   -0.01244
  3 Pd   -0.00574    0.00519    0.00401
  4 Pd   -0.00599   -0.02193   -0.02721
  5 Pd    0.00819   -0.01759    0.00904
  6 Pd   -0.00588   -0.00011    0.01503
  7 Pd    0.01999   -0.00948    0.00890
  8 Pd   -0.02542    0.01533   -0.01964
  9 Pd    0.00519    0.00810    0.01584
 10 Pd   -0.01616    0.00995   -0.00328
 11 Pd   -0.02084    0.01445   -0.02368
 12 Au    0.02263   -0.00730    0.03864
 13 Pd    0.01313    0.01074   -0.00250
 14 Pd    0.02404   -0.01293    0.00838
 15 Pd    0.02197   -0.00979    0.00154
 16 Au    0.01033    0.00361   -0.00406
 17 Pd   -0.00523   -0.01384    0.00004
 18 Pd   -0.00889   -0.00910   -0.00337
 19 Pd    0.01078   -0.00265   -0.02424
 20 Pd   -0.01515   -0.00848    0.00408
 21 Pd    0.01727    0.01900   -0.00432
 22 Au   -0.01371   -0.00010   -0.01199
 23 Pd   -0.01323   -0.00773   -0.00903
 24 Pd    0.00760    0.00016    0.00135
 25 Pd   -0.00407    0.02332    0.01426
 26 Pd    0.00808    0.00311   -0.01081
 27 Pd    0.03245    0.02364    0.02723
 28 Au   -0.03257   -0.00152    0.00945
 29 Au    0.02228    0.01556   -0.01136
 30 Pd   -0.02951   -0.01085   -0.02729
 31 Pd    0.01609   -0.02120    0.02320
 32 Pd   -0.00514   -0.00233    0.01050
 33 Pd    0.01139   -0.01834   -0.03948
 34 Pd   -0.00631    0.00452    0.00130
 35 Au   -0.02171    0.01167    0.01623
 36 Pd   -0.00280    0.00526   -0.02264
 37 Pd   -0.00293   -0.00135   -0.00369
 38 Au   -0.02766    0.00818    0.03761

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    12.094    12.094   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     58.933    58.933   1.2% |
Hamiltonian:                                 9.479     0.061   0.0% |
 Atomic:                                     1.715     0.643   0.0% |
  XC Correction:                             1.072     1.072   0.0% |
 Calculate atomic Hamiltonians:              4.247     4.247   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.033     0.033   0.0% |
 XC 3D grid:                                 3.422     3.422   0.1% |
LCAO initialization:                        56.303     0.489   0.0% |
 LCAO eigensolver:                           5.438     0.001   0.0% |
  Calculate projections:                     0.034     0.034   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.333     0.333   0.0% |
  Orbital Layouts:                           0.287     0.287   0.0% |
  Potential matrix:                          4.731     4.731   0.1% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                              49.037    49.037   1.0% |
 Set positions (LCAO WFS):                   1.340     0.357   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.621     0.621   0.0% |
  ST tci:                                    0.281     0.281   0.0% |
  mktci:                                     0.078     0.078   0.0% |
PWDescriptor:                                0.545     0.545   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                4781.987   124.611   2.5% ||
 Davidson:                                4092.737   855.949  17.3% |------|
  Apply H:                                 393.038   386.647   7.8% |--|
   HMM T:                                    6.391     6.391   0.1% |
  Subspace diag:                           697.821     0.027   0.0% |
   calc_h_matrix:                          497.440   110.836   2.2% ||
    Apply H:                               386.604   380.125   7.7% |--|
     HMM T:                                  6.479     6.479   0.1% |
   diagonalize:                             18.005    18.005   0.4% |
   rotate_psi:                             182.349   182.349   3.7% ||
  calc. matrices:                         1493.881   720.750  14.6% |-----|
   Apply H:                                773.131   760.469  15.4% |-----|
    HMM T:                                  12.661    12.661   0.3% |
  diagonalize:                             309.374   309.374   6.3% |--|
  rotate_psi:                              342.674   342.674   6.9% |--|
 Density:                                  324.969     0.005   0.0% |
  Atomic density matrices:                   1.224     1.224   0.0% |
  Mix:                                     123.019   123.019   2.5% ||
  Multipole moments:                         0.105     0.105   0.0% |
  Pseudo density:                          200.617   200.612   4.1% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              224.795     1.355   0.0% |
  Atomic:                                   45.327    20.865   0.4% |
   XC Correction:                           24.462    24.462   0.5% |
  Calculate atomic Hamiltonians:            97.404    97.404   2.0% ||
  Communicate:                               0.596     0.596   0.0% |
  Poisson:                                   0.717     0.717   0.0% |
  XC 3D grid:                               79.396    79.396   1.6% ||
 Orthonormalize:                            14.874     0.002   0.0% |
  calc_s_matrix:                             2.310     2.310   0.0% |
  inverse-cholesky:                          0.281     0.281   0.0% |
  projections:                               8.391     8.391   0.2% |
  rotate_psi_s:                              3.889     3.889   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      27.559    27.559   0.6% |
-------------------------------------------------------------------
Total:                                              4946.929 100.0%

Memory usage: 931.28 MiB
Date: Mon Mar 27 06:05:44 2023
