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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 05:55:24 2023
Arch:   x86_64
Pid:    68678
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: -8387214.729386

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 33971, 34027
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*35*140 grid
  Fine grid: 84*70*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 175.55 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     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 05:57:29  -145.801920
iter:   2 05:58:13  -137.284827  -1.30  -1.20
iter:   3 05:58:56  -152.939268  -1.36  -1.26
iter:   4 05:59:38  -129.163136  -1.47  -1.20
iter:   5 06:00:19  -120.382873  -0.70  -1.34
iter:   6 06:01:02  -116.478663  -1.75  -1.67
iter:   7 06:01:44  -115.173627  -2.17  -1.78
iter:   8 06:02:24  -115.108997  -1.83  -1.83
iter:   9 06:03:05  -112.955077  -2.56  -1.91
iter:  10 06:03:47  -112.638338  -2.76  -2.02
iter:  11 06:04:30  -112.489610  -2.90  -2.08
iter:  12 06:05:12  -112.395055c -3.27  -2.16
iter:  13 06:05:54  -112.474085c -3.12  -2.23
iter:  14 06:06:37  -112.479743c -3.04  -2.32
iter:  15 06:07:19  -112.247747c -3.39  -2.38
iter:  16 06:08:01  -112.188549c -3.74  -2.57
iter:  17 06:08:43  -112.164361c -3.87  -2.84
iter:  18 06:09:26  -112.153257c -4.00  -2.90
iter:  19 06:10:08  -112.156685c -4.28  -3.08
iter:  20 06:10:51  -112.150674c -4.85  -3.11
iter:  21 06:11:33  -112.151361c -5.20  -3.21
iter:  22 06:12:15  -112.150525c -4.81  -3.27
iter:  23 06:12:56  -112.149393c -5.20  -3.34
iter:  24 06:13:39  -112.149638c -5.69  -3.48
iter:  25 06:14:21  -112.150151c -6.02  -3.51
iter:  26 06:15:02  -112.150228c -5.84  -3.54
iter:  27 06:15:45  -112.149606c -5.89  -3.42
iter:  28 06:16:28  -112.149595c -6.07  -3.65
iter:  29 06:17:10  -112.149523c -6.03  -3.70
iter:  30 06:17:51  -112.149489c -6.30  -3.81
iter:  31 06:18:34  -112.149648c -6.45  -3.95
iter:  32 06:19:17  -112.149359c -6.48  -4.07c
iter:  33 06:19:58  -112.149405c -6.69  -3.79
iter:  34 06:20:41  -112.149362c -7.10  -4.23c
iter:  35 06:21:23  -112.149325c -7.21  -4.31c
iter:  36 06:22:06  -112.149299c -7.14  -4.38c
iter:  37 06:22:48  -112.149310c -7.28  -4.50c
iter:  38 06:23:30  -112.149152c -7.56c -4.62c

Converged after 38 iterations.

Dipole moment: (0.615630, 0.311065, 0.056121) |e|*Ang

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

Kinetic:       -187.915797
Potential:      +22.357220
External:        +0.000000
XC:             +57.297849
Entropy (-ST):   -2.192315
Local:           -2.792267
--------------------------
Free energy:   -113.245309
Extrapolated:  -112.149152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42878    1.42485
  0   291     -0.40329    1.31505
  0   292     -0.37458    1.18061
  0   293     -0.35133    1.06628

  1   290     -0.39467    1.27572
  1   291     -0.38789    1.24412
  1   292     -0.35448    1.08192
  1   293     -0.33486    0.98403


Fermi level: -0.33806

No gap

Forces in eV/Ang:
  0 Au    0.10465   -0.14122    0.00461
  1 Au    0.17503    0.15780   -0.10751
  2 Pd    0.03234    0.14692   -0.05685
  3 Pd    0.04249    0.03818    0.07017
  4 Pd   -0.03934    0.23210   -0.42417
  5 Au   -0.30287   -0.02833   -0.70976
  6 Pd    0.01331   -0.06331   -0.01062
  7 Pd    0.10580    0.08082    0.10344
  8 Pd   -0.17168   -0.10982    0.13165
  9 Pd    0.17896    0.17051   -0.07407
 10 Au   -0.05415   -0.07688    0.29133
 11 Pd   -0.18772   -0.05696    0.14447
 12 Pd    0.14149   -0.05543    0.04213
 13 Pd   -0.10109    0.07303    0.14099
 14 Pd    0.06683    0.16387   -0.00326
 15 Pd   -0.10354   -0.06523    0.14197
 16 Pd   -0.11588   -0.12804   -0.06702
 17 Pd    0.14159    0.07068    0.20385
 18 Pd    0.14000    0.04313    0.26573
 19 Pd    0.07604    0.03427    0.22776
 20 Pd    0.10454    0.02893    0.07899
 21 Pd   -0.17461   -0.03027   -0.14187
 22 Pd   -0.05709   -0.12012   -0.10822
 23 Au    0.06183    0.06946    0.24463
 24 Pd   -0.03950   -0.11690    0.09628
 25 Pd    0.26285   -0.14329    0.03767
 26 Pd   -0.18807   -0.07417    0.03707
 27 Pd   -0.22220   -0.22679   -0.27096
 28 Au   -0.03732   -0.12706   -0.18625
 29 Pd    0.06459    0.08272   -0.13084
 30 Au    0.14630    0.20942    0.01627
 31 Au    0.07481    0.11924    0.19090
 32 Pd   -0.02874   -0.22714    0.16638
 33 Pd    0.03974    0.09233    0.12544
 34 Pd    0.10532    0.01928    0.23104
 35 Pd   -0.03942   -0.06582    0.32356
 36 Pd   -0.01958    0.06390   -0.12421
 37 Pd   -0.00975    0.11825   -0.42998
 38 Pd   -0.18867   -0.16710   -0.56495

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.290114   -0.014122   10.069475    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.091984    2.213992   10.058263    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590634    4.044747   10.882554    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796817    1.835662   10.895256    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275715    3.686896   11.665047    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.454530    1.462642   11.636489    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973229    3.290987   12.525628    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.187645    1.107188   12.537033    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672816    2.919968   13.359080    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913047    0.749788   13.338508    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.376818    2.556892   14.194274    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.568628    0.360672   14.179588    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088631    2.192669   14.988579    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269540    0.007303   14.998465    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799251    1.848230   15.803265    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577046    4.023532   15.817788    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.473228    1.452670   16.616114    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293808    3.670754   16.643201    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191065    1.103419   17.468614    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979501    3.300745   17.464818    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905606    0.735631   18.269165    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672522    2.927922   18.247079    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581691    0.354357   19.069670    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.388416    2.571527   19.104955    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865364    4.384734   10.078642    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690432    6.580307   10.072781    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.363426    6.220851   10.891946    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.052262    5.839219   11.680369    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.762998    5.482824   12.508065    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491275    5.137434   13.332831    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.191695    4.783735   14.166767    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.671628    6.606560   15.003455    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866440    4.373710   15.001004    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386207    6.237501   15.816134    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.085013    5.863827   16.645920    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.762788    5.488948   17.474397    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482859    5.135551   18.248845    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.176091    4.774617   19.037494    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.953031    6.944295   19.023996    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:24:36  -124.256225  -1.53
iter:   2 06:25:18  -183.963778  -0.86  -1.69
iter:   3 06:26:02  -119.103950  -1.55  -1.29
iter:   4 06:26:46  -113.376321  -2.03  -1.92
iter:   5 06:27:30  -112.657495  -2.72  -2.31
iter:   6 06:28:13  -112.578315  -3.12  -2.48
iter:   7 06:28:55  -112.518954c -3.21  -2.49
iter:   8 06:29:40  -112.386864c -4.10  -2.52
iter:   9 06:30:22  -112.367898c -3.91  -2.79
iter:  10 06:31:04  -112.358718c -4.01  -2.91
iter:  11 06:31:47  -112.356338c -4.61  -3.07
iter:  12 06:32:31  -112.354426c -4.91  -3.16
iter:  13 06:33:14  -112.363275c -5.10  -3.20
iter:  14 06:33:57  -112.353233c -4.60  -3.11
iter:  15 06:34:39  -112.353094c -5.31  -3.47
iter:  16 06:35:23  -112.352352c -5.42  -3.55
iter:  17 06:36:05  -112.352019c -5.54  -3.75
iter:  18 06:36:48  -112.352233c -5.81  -3.93
iter:  19 06:37:31  -112.351927c -6.12  -3.98
iter:  20 06:38:14  -112.352240c -6.32  -3.83
iter:  21 06:38:58  -112.352060c -6.69  -4.07c
iter:  22 06:39:41  -112.352067c -6.70  -4.24c
iter:  23 06:40:23  -112.352021c -6.84  -4.38c
iter:  24 06:41:07  -112.352043c -7.32  -4.48c
iter:  25 06:41:50  -112.351970c -7.27  -4.56c
iter:  26 06:42:32  -112.352227c -7.39  -4.54c
iter:  27 06:43:16  -112.352022c -7.29  -4.34c
iter:  28 06:43:59  -112.352050c -7.79c -4.81c

Converged after 28 iterations.

Dipole moment: (0.190031, 1.434625, -0.081467) |e|*Ang

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

Kinetic:       -190.912258
Potential:      +24.682222
External:        +0.000000
XC:             +57.762087
Entropy (-ST):   -2.185467
Local:           -2.791367
--------------------------
Free energy:   -113.444783
Extrapolated:  -112.352050

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43537    1.41953
  0   291     -0.41027    1.31098
  0   292     -0.38222    1.17940
  0   293     -0.35892    1.06479

  1   290     -0.40438    1.28413
  1   291     -0.39739    1.25166
  1   292     -0.36245    1.08232
  1   293     -0.33835    0.96202


Fermi level: -0.34595

No gap

Forces in eV/Ang:
  0 Au    0.21521   -0.06420    0.06611
  1 Au    0.07004   -0.02062   -0.03963
  2 Pd    0.00891    0.02189   -0.03803
  3 Pd   -0.02837    0.04107   -0.01649
  4 Pd   -0.07227   -0.02983   -0.15068
  5 Au   -0.01193    0.01008   -0.24754
  6 Pd   -0.08764   -0.00056    0.04141
  7 Pd   -0.10399    0.05770   -0.00140
  8 Pd    0.08132   -0.00409    0.03242
  9 Pd   -0.01017   -0.00030    0.03191
 10 Au   -0.00785    0.04903   -0.12842
 11 Pd   -0.01349    0.03059   -0.07565
 12 Pd    0.00930    0.00016    0.06875
 13 Pd    0.06423   -0.02867    0.04822
 14 Pd   -0.00897    0.01729    0.04950
 15 Pd    0.00161    0.05977    0.03321
 16 Pd    0.01979   -0.01942    0.12942
 17 Pd    0.06166   -0.03817    0.02343
 18 Pd    0.10139    0.09409    0.13016
 19 Pd    0.04297   -0.02691    0.17850
 20 Pd    0.05072    0.02893    0.09860
 21 Pd   -0.00983   -0.04410   -0.00748
 22 Pd   -0.06308    0.04177   -0.04523
 23 Au   -0.05765    0.04907    0.09254
 24 Pd    0.01330   -0.05896   -0.00419
 25 Pd    0.09150   -0.00557   -0.01511
 26 Pd   -0.07862    0.00464   -0.01558
 27 Pd   -0.13375    0.01439   -0.15181
 28 Au   -0.05516    0.06011    0.12661
 29 Pd   -0.01413   -0.05668    0.05143
 30 Au    0.00935   -0.03729    0.01496
 31 Au   -0.01907   -0.06012    0.01556
 32 Pd    0.01643    0.03182    0.08390
 33 Pd    0.00389   -0.03558    0.01762
 34 Pd    0.10385   -0.00335   -0.09354
 35 Pd    0.04051   -0.02945    0.18726
 36 Pd   -0.06580   -0.00721   -0.05025
 37 Pd   -0.03822    0.04762   -0.16834
 38 Pd   -0.12798   -0.08535   -0.25758

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.320732   -0.026034   10.078186    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.105508    2.215297   10.050398    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592610    4.051303   10.876175    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794202    1.841964   10.894885    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265327    3.688880   11.634749    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.445331    1.463237   11.586387    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962173    3.289316   12.530743    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176799    1.116730   12.539463    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679052    2.916663   13.366619    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916244    0.754056   13.340785    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374430    2.561324   14.184937    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562134    0.363210   14.173401    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.093412    2.191290   14.998580    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275337    0.005421   15.008293    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799772    1.854616   15.809617    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574641    4.029654   15.825690    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.472874    1.446912   16.631246    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305399    3.667577   16.651393    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207780    1.116739   17.492244    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987007    3.298112   17.493773    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914838    0.740122   18.283976    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666835    2.921425   18.242524    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572050    0.356754   19.061057    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382483    2.579660   19.123162    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866096    4.374119   10.080530    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.708964    6.575965   10.071769    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.348457    6.219581   10.890857    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.029265    5.835363   11.653793    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.754886    5.487429   12.519820    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491069    5.132155   13.336213    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.196605    4.784175   14.169122    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.671038    6.601757   15.010298    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867849    4.372110   15.016112    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387716    6.235208   15.821593    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101172    5.863878   16.639595    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.767058    5.483458   17.506909    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473811    5.136227   18.239177    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.170876    4.783793   19.004753    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.931631    6.928979   18.976247    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:45:05  -116.712250  -1.92
iter:   2 06:45:46  -147.893490  -1.30  -1.90
iter:   3 06:46:29  -115.463654  -1.91  -1.47
iter:   4 06:47:13  -112.696745  -2.40  -2.09
iter:   5 06:47:56  -112.505792  -3.21  -2.56
iter:   6 06:48:38  -112.462784c -3.44  -2.73
iter:   7 06:49:22  -112.448049c -4.21  -2.87
iter:   8 06:50:06  -112.436987c -4.59  -2.93
iter:   9 06:50:49  -112.430916c -4.40  -3.05
iter:  10 06:51:31  -112.428730c -4.77  -3.23
iter:  11 06:52:15  -112.427337c -5.26  -3.35
iter:  12 06:52:58  -112.428413c -5.20  -3.43
iter:  13 06:53:41  -112.430105c -5.13  -3.50
iter:  14 06:54:24  -112.426152c -5.43  -3.24
iter:  15 06:55:07  -112.426126c -5.76  -3.68
iter:  16 06:55:49  -112.426073c -5.86  -3.81
iter:  17 06:56:36  -112.426035c -6.11  -3.98
iter:  18 06:57:23  -112.425750c -6.12  -4.09c
iter:  19 06:58:09  -112.426004c -6.66  -4.26c
iter:  20 06:58:56  -112.425730c -6.97  -4.19c
iter:  21 06:59:43  -112.425764c -6.98  -4.33c
iter:  22 07:00:30  -112.425811c -7.12  -4.52c
iter:  23 07:01:17  -112.425808c -7.41c -4.68c

Converged after 23 iterations.

Dipole moment: (0.238267, 2.777379, -0.241488) |e|*Ang

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

Kinetic:       -192.272845
Potential:      +25.716905
External:        +0.000000
XC:             +58.012260
Entropy (-ST):   -2.173247
Local:           -2.795504
--------------------------
Free energy:   -113.512431
Extrapolated:  -112.425808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44373    1.41570
  0   291     -0.41992    1.31261
  0   292     -0.39189    1.18130
  0   293     -0.36797    1.06361

  1   290     -0.41528    1.29156
  1   291     -0.40973    1.26597
  1   292     -0.37121    1.07973
  1   293     -0.34520    0.94989


Fermi level: -0.35523

No gap

Forces in eV/Ang:
  0 Au    0.18916   -0.03018    0.01580
  1 Au    0.01249   -0.05978   -0.01195
  2 Pd   -0.06049   -0.00038    0.00262
  3 Pd   -0.03067    0.03248    0.00200
  4 Pd   -0.03282   -0.06446   -0.05702
  5 Au    0.04137   -0.01516   -0.09628
  6 Pd   -0.04117    0.04032    0.03258
  7 Pd   -0.08093    0.00480   -0.01906
  8 Pd    0.03999    0.03163   -0.04050
  9 Pd   -0.07556   -0.02034    0.04818
 10 Au    0.00372   -0.01999   -0.06001
 11 Pd    0.08157    0.02198   -0.05830
 12 Pd   -0.02933    0.00090    0.06281
 13 Pd   -0.00342    0.04203   -0.00792
 14 Pd   -0.01549   -0.05852    0.03296
 15 Pd    0.05306   -0.00888   -0.00457
 16 Pd    0.09104    0.04164    0.00285
 17 Pd   -0.02058   -0.08383   -0.07989
 18 Pd    0.08099    0.06808    0.02539
 19 Pd    0.02854   -0.00695    0.09708
 20 Pd   -0.01152   -0.01340    0.04612
 21 Pd    0.05312   -0.01103    0.06126
 22 Pd   -0.04526    0.04618    0.00208
 23 Au   -0.06347    0.04912    0.03130
 24 Pd    0.05197    0.00202    0.03109
 25 Pd   -0.00821    0.02158    0.02365
 26 Pd   -0.00453    0.04407   -0.01999
 27 Pd   -0.05321    0.03580   -0.02691
 28 Au   -0.06119    0.02855    0.01818
 29 Pd   -0.01108   -0.02086    0.03673
 30 Au   -0.03394   -0.02665   -0.05492
 31 Au    0.00117   -0.00586    0.07731
 32 Pd    0.02203    0.01681    0.05279
 33 Pd    0.01782   -0.03474   -0.05431
 34 Pd    0.03712   -0.03432   -0.22091
 35 Pd    0.05631   -0.00064    0.06859
 36 Pd   -0.03229   -0.02929    0.01324
 37 Pd   -0.06942    0.01259   -0.01124
 38 Pd   -0.07776    0.00401    0.00095

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.360347   -0.036745   10.083593    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.114759    2.209581   10.044254    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585090    4.055818   10.873434    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789522    1.849446   10.896125    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256344    3.683875   11.609346    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.443385    1.460826   11.543966    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952565    3.293558   12.537067    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162965    1.122020   12.539168    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684353    2.918362   13.365466    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909247    0.755257   13.347380    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373292    2.558815   14.177510    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.568704    0.366388   14.165061    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.093052    2.190080   15.011790    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275320    0.011941   15.012781    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798756    1.850960   15.816545    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579839    4.029518   15.830000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484073    1.448910   16.635939    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308692    3.655478   16.645912    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227477    1.131889   17.508303    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994928    3.296715   17.521441    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918035    0.740216   18.297042    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669792    2.917087   18.247557    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561263    0.362392   19.056661    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.372213    2.590663   19.137841    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873228    4.368876   10.087156    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.718349    6.575336   10.075401    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.339644    6.224338   10.888168    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010093    5.835665   11.636400    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.742648    5.491198   12.523694    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490397    5.128573   13.340672    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.195700    4.783724   14.162291    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.672154    6.601065   15.026782    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.871073    4.370463   15.031590    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391426    6.230823   15.817624    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.113820    5.859250   16.609122    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.776060    5.480421   17.533203    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465680    5.133233   18.235769    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.158895    4.790655   18.984996    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.910002    6.921598   18.950890    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:02:29  -113.374104  -2.15
iter:   2 07:03:15  -120.269208  -2.05  -2.24
iter:   3 07:04:03  -112.867236  -2.46  -1.81
iter:   4 07:04:50  -112.487672  -3.16  -2.45
iter:   5 07:05:38  -112.492647  -3.75  -2.95
iter:   6 07:06:26  -112.474934c -4.32  -2.92
iter:   7 07:07:14  -112.469817c -4.70  -3.12
iter:   8 07:08:01  -112.467471c -4.59  -3.23
iter:   9 07:08:47  -112.466896c -5.02  -3.41
iter:  10 07:09:33  -112.467770c -5.18  -3.54
iter:  11 07:10:13  -112.467334c -5.46  -3.40
iter:  12 07:10:56  -112.466206c -5.54  -3.61
iter:  13 07:11:43  -112.466010c -5.91  -3.82
iter:  14 07:12:30  -112.466291c -6.07  -3.87
iter:  15 07:13:18  -112.465836c -6.27  -4.01c
iter:  16 07:14:06  -112.465897c -6.34  -4.08c
iter:  17 07:14:54  -112.465881c -6.71  -4.20c
iter:  18 07:15:40  -112.465840c -6.97  -4.26c
iter:  19 07:16:28  -112.466001c -7.05  -4.32c
iter:  20 07:17:16  -112.465826c -7.29  -4.28c
iter:  21 07:18:03  -112.465874c -7.22  -4.43c
iter:  22 07:18:50  -112.465885c -7.52c -4.55c

Converged after 22 iterations.

Dipole moment: (0.234298, 3.309832, -0.307093) |e|*Ang

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

Kinetic:       -193.719318
Potential:      +26.875585
External:        +0.000000
XC:             +58.244120
Entropy (-ST):   -2.160124
Local:           -2.786211
--------------------------
Free energy:   -113.545947
Extrapolated:  -112.465885

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45255    1.41372
  0   291     -0.43040    1.31797
  0   292     -0.40099    1.18034
  0   293     -0.37787    1.06661

  1   290     -0.42574    1.29687
  1   291     -0.42089    1.27460
  1   292     -0.37933    1.07388
  1   293     -0.35288    0.94181


Fermi level: -0.36453

No gap

Forces in eV/Ang:
  0 Au    0.07270   -0.01841   -0.03640
  1 Au    0.00322   -0.01597    0.01206
  2 Pd   -0.03296   -0.01100    0.02970
  3 Pd   -0.01576   -0.00471    0.03107
  4 Pd   -0.01349   -0.04328    0.00992
  5 Au    0.04785   -0.01817   -0.00969
  6 Pd   -0.01667    0.01071    0.01539
  7 Pd   -0.02059   -0.00212   -0.00157
  8 Pd   -0.01183    0.01076   -0.03336
  9 Pd   -0.05609   -0.01548    0.05513
 10 Au   -0.00117    0.00254   -0.08011
 11 Pd    0.03435    0.02491   -0.04745
 12 Pd   -0.00850    0.01862    0.00140
 13 Pd    0.02804    0.01333   -0.05206
 14 Pd    0.02916   -0.04941    0.00353
 15 Pd    0.02166   -0.04770   -0.03478
 16 Pd    0.05218    0.02453   -0.00448
 17 Pd   -0.02542   -0.01869   -0.05414
 18 Pd   -0.01794    0.00381    0.02312
 19 Pd    0.01292    0.04646    0.02721
 20 Pd   -0.01506   -0.02285    0.03413
 21 Pd    0.04778    0.00216    0.05741
 22 Pd    0.01084    0.00065   -0.01620
 23 Au   -0.02289    0.00514   -0.01161
 24 Pd    0.01743    0.00083    0.01682
 25 Pd   -0.00624    0.03146    0.04254
 26 Pd    0.02110    0.03906    0.00627
 27 Pd    0.01135    0.02681    0.02075
 28 Au   -0.02837    0.03604    0.05587
 29 Pd   -0.03020    0.02492   -0.01230
 30 Au   -0.03376   -0.04230   -0.09819
 31 Au   -0.02102   -0.03531    0.01937
 32 Pd    0.03969   -0.01056   -0.01557
 33 Pd    0.04067   -0.00546   -0.03453
 34 Pd   -0.02088   -0.02245   -0.05628
 35 Pd   -0.00919    0.01511   -0.00703
 36 Pd    0.02959   -0.00862    0.03240
 37 Pd   -0.05552    0.01088    0.00985
 38 Pd   -0.05167    0.04211    0.06789

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.380014   -0.042619   10.080713    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.118676    2.207157   10.043563    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579710    4.056383   10.875955    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786583    1.850941   10.900550    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251950    3.678484   11.601682    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.447173    1.457983   11.527880    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947807    3.295376   12.540593    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157260    1.123815   12.539500    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683675    2.919380   13.362094    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901719    0.754529   13.355523    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.372529    2.558656   14.166396    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573125    0.370123   14.157539    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.092818    2.191873   15.015474    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278882    0.015068   15.008365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802546    1.845109   15.818811    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583017    4.023648   15.827596    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492395    1.451475   16.637135    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307539    3.650775   16.639393    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230878    1.136508   17.517180    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998976    3.302257   17.533367    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917853    0.737789   18.305332    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675307    2.915909   18.254911    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559572    0.363285   19.052686    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.367104    2.594357   19.141575    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876737    4.366705   10.091113    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.721812    6.578301   10.081574    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338729    6.229828   10.888498    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005178    5.837929   11.632570    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.735902    5.496328   12.531637    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486690    5.130960   13.339723    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.192194    4.779154   14.148765    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.669972    6.596590   15.033748    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.876716    4.367781   15.034444    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397569    6.229467   15.813373    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.115278    5.855578   16.596445    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.776832    5.481069   17.541169    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467075    5.131854   18.237993    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.149091    4.794526   18.978239    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.896885    6.923682   18.948732    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:20:06  -112.583015  -2.80
iter:   2 07:21:03  -114.004362  -2.94  -2.68
iter:   3 07:21:50  -112.508491  -3.26  -2.15
iter:   4 07:22:33  -112.483389  -4.10  -2.96
iter:   5 07:23:19  -112.482877c -4.72  -3.34
iter:   6 07:24:07  -112.481719c -4.99  -3.35
iter:   7 07:24:53  -112.481152c -5.01  -3.54
iter:   8 07:25:40  -112.480713c -5.52  -3.63
iter:   9 07:26:29  -112.481240c -5.70  -3.82
iter:  10 07:27:15  -112.480198c -5.96  -3.84
iter:  11 07:28:01  -112.480544c -6.14  -3.92
iter:  12 07:28:50  -112.480438c -6.48  -4.09c
iter:  13 07:29:39  -112.480324c -6.56  -4.22c
iter:  14 07:30:25  -112.480316c -6.91  -4.41c
iter:  15 07:31:12  -112.480247c -7.07  -4.46c
iter:  16 07:32:00  -112.480369c -7.26  -4.46c
iter:  17 07:32:48  -112.480262c -7.66c -4.56c

Converged after 17 iterations.

Dipole moment: (0.423546, 3.393951, -0.319221) |e|*Ang

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

Kinetic:       -194.126128
Potential:      +27.189779
External:        +0.000000
XC:             +58.302610
Entropy (-ST):   -2.155062
Local:           -2.768993
--------------------------
Free energy:   -113.557794
Extrapolated:  -112.480262

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45577    1.41385
  0   291     -0.43438    1.32148
  0   292     -0.40363    1.17769
  0   293     -0.38140    1.06832

  1   290     -0.42994    1.30148
  1   291     -0.42344    1.27165
  1   292     -0.38165    1.06959
  1   293     -0.35597    0.94133


Fermi level: -0.36771

No gap

Forces in eV/Ang:
  0 Au    0.01950   -0.01562   -0.03775
  1 Au    0.00037    0.00184    0.01585
  2 Pd   -0.01348    0.00148    0.02691
  3 Pd    0.00526   -0.01378    0.03049
  4 Pd   -0.00947   -0.00090   -0.00422
  5 Au    0.02681   -0.00892   -0.00811
  6 Pd    0.00575   -0.00494   -0.01521
  7 Pd    0.01285   -0.00783   -0.02399
  8 Pd   -0.01841   -0.00446   -0.02615
  9 Pd   -0.02322    0.00226    0.03372
 10 Au   -0.01118    0.00856   -0.04257
 11 Pd    0.01337    0.00889   -0.01792
 12 Pd    0.00155    0.00700    0.02307
 13 Pd   -0.00831    0.00495   -0.00638
 14 Pd    0.01109   -0.02987    0.03315
 15 Pd    0.01360   -0.01904   -0.00020
 16 Pd    0.02987    0.00416   -0.02605
 17 Pd   -0.00811    0.00358   -0.03727
 18 Pd   -0.01090   -0.00827    0.00343
 19 Pd    0.01245    0.01364   -0.00159
 20 Pd   -0.00635   -0.00911    0.00182
 21 Pd    0.00863    0.00831    0.01873
 22 Pd   -0.00450    0.00049   -0.02445
 23 Au   -0.00262    0.00398   -0.01456
 24 Pd    0.01152    0.00710    0.02458
 25 Pd    0.00423    0.00795    0.04873
 26 Pd    0.00805    0.00684    0.01037
 27 Pd    0.03296    0.00655   -0.00658
 28 Au   -0.01285    0.00029    0.00096
 29 Pd   -0.01478    0.02273   -0.01712
 30 Au   -0.00947    0.00402   -0.04274
 31 Au   -0.00057   -0.00157    0.04956
 32 Pd   -0.00471   -0.02088   -0.00146
 33 Pd    0.00890   -0.00473   -0.02181
 34 Pd   -0.00902   -0.01571   -0.01933
 35 Pd   -0.00587    0.01006   -0.01153
 36 Pd    0.00116    0.00297   -0.00448
 37 Pd   -0.02819    0.00078    0.00694
 38 Pd   -0.02234    0.01959    0.04778

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.395034   -0.048769   10.074521    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.121660    2.206239   10.044946    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575189    4.057535   10.880613    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785852    1.850185   10.907126    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247532    3.676107   11.594567    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.452193    1.455385   11.514643    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945602    3.295434   12.540212    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155564    1.124188   12.535897    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681262    2.918952   13.357052    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894929    0.754953   13.364546    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.370228    2.560115   14.154290    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576938    0.373319   14.150895    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.093250    2.193500   15.022062    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279269    0.017308   15.006628    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805686    1.838306   15.825846    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586574    4.018829   15.827456    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500999    1.452863   16.634724    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306772    3.648593   16.631149    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232762    1.138760   17.523592    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003476    3.306225   17.541222    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917571    0.735728   18.310520    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678580    2.916095   18.260692    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556886    0.364244   19.046450    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.363714    2.597611   19.142749    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880406    4.366012   10.097063    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.725573    6.580371   10.091843    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338143    6.233200   10.890030    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005904    5.839623   11.627239    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.730010    5.498851   12.535801    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.482876    5.134890   13.337165    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.189617    4.778069   14.136604    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.669093    6.594294   15.045779    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.878359    4.363265   15.037255    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401607    6.227750   15.808379    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.116253    5.851395   16.586194    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777055    5.482371   17.546093    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466648    5.131658   18.237253    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.139808    4.797122   18.973456    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.885639    6.926126   18.950866    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:33:59  -112.564196  -2.89
iter:   2 07:34:44  -113.652753  -3.05  -2.75
iter:   3 07:35:32  -112.510300  -3.37  -2.20
iter:   4 07:36:20  -112.489650  -4.24  -3.00
iter:   5 07:37:05  -112.489377c -4.85  -3.43
iter:   6 07:37:52  -112.488399c -5.18  -3.42
iter:   7 07:38:41  -112.488092c -5.19  -3.62
iter:   8 07:39:31  -112.487947c -5.63  -3.81
iter:   9 07:40:18  -112.488455c -5.95  -3.92
iter:  10 07:41:07  -112.487781c -6.14  -3.90
iter:  11 07:41:56  -112.488028c -6.32  -4.06c
iter:  12 07:42:45  -112.487936c -6.40  -4.16c
iter:  13 07:43:32  -112.487797c -6.66  -4.26c
iter:  14 07:44:21  -112.487792c -7.05  -4.48c
iter:  15 07:45:11  -112.487744c -7.21  -4.54c
iter:  16 07:46:02  -112.487863c -7.21  -4.56c
iter:  17 07:46:48  -112.487763c -7.70c -4.67c

Converged after 17 iterations.

Dipole moment: (0.524041, 3.448791, -0.326831) |e|*Ang

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

Kinetic:       -194.128262
Potential:      +27.184308
External:        +0.000000
XC:             +58.306044
Entropy (-ST):   -2.151222
Local:           -2.774242
--------------------------
Free energy:   -113.563374
Extrapolated:  -112.487763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45773    1.41379
  0   291     -0.43691    1.32395
  0   292     -0.40476    1.17355
  0   293     -0.38387    1.07076

  1   290     -0.43298    1.30623
  1   291     -0.42501    1.26972
  1   292     -0.38180    1.06041
  1   293     -0.35773    0.94021


Fermi level: -0.36970

No gap

Forces in eV/Ang:
  0 Au   -0.01733   -0.00916   -0.03945
  1 Au    0.00017    0.01230    0.00078
  2 Pd    0.00624   -0.00400    0.01048
  3 Pd    0.01591   -0.01755    0.01403
  4 Pd    0.00769    0.02228   -0.00916
  5 Au    0.00918   -0.01033   -0.00761
  6 Pd    0.00288   -0.01151   -0.00067
  7 Pd    0.01561   -0.00174   -0.00584
  8 Pd   -0.01679   -0.01027    0.01694
  9 Pd    0.00344    0.00879    0.03824
 10 Au   -0.00015    0.00557   -0.01119
 11 Pd   -0.00646    0.00652   -0.00324
 12 Pd   -0.00370   -0.00125    0.00399
 13 Pd   -0.00053    0.00744   -0.00122
 14 Pd    0.01387    0.00096    0.01079
 15 Pd   -0.00949   -0.01245   -0.00960
 16 Pd    0.00392   -0.00583   -0.02757
 17 Pd    0.00844    0.01400   -0.01218
 18 Pd   -0.02124   -0.00621    0.00969
 19 Pd   -0.00710    0.00120   -0.01098
 20 Pd   -0.00253    0.00885    0.00542
 21 Pd   -0.00754    0.00814   -0.00410
 22 Pd    0.00457   -0.00369   -0.02470
 23 Au    0.01316   -0.00457   -0.01858
 24 Pd    0.00303   -0.00496    0.00106
 25 Pd    0.00468   -0.00017    0.02574
 26 Pd    0.01632   -0.00168    0.01142
 27 Pd    0.01954   -0.00063   -0.01757
 28 Au    0.00563   -0.00686    0.02428
 29 Pd   -0.01555    0.01976    0.00219
 30 Au    0.00670    0.01367   -0.00905
 31 Au   -0.00833   -0.00579    0.00727
 32 Pd   -0.00540   -0.02236   -0.00687
 33 Pd    0.00550   -0.00209   -0.01693
 34 Pd   -0.00349   -0.00248    0.03127
 35 Pd   -0.02187    0.00402   -0.00223
 36 Pd   -0.00327    0.00715   -0.01538
 37 Pd   -0.00209   -0.00245   -0.00480
 38 Pd   -0.00781    0.00276    0.01207

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.691    19.690   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     94.666    94.666   1.4% ||
Hamiltonian:                                17.281     0.081   0.0% |
 Atomic:                                     5.522     4.276   0.1% |
  XC Correction:                             1.246     1.246   0.0% |
 Calculate atomic Hamiltonians:              7.322     7.322   0.1% |
 Communicate:                                0.131     0.131   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 4.174     4.174   0.1% |
LCAO initialization:                        61.108     0.401   0.0% |
 LCAO eigensolver:                           4.410     0.002   0.0% |
  Calculate projections:                     0.028     0.028   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.284     0.284   0.0% |
  Potential matrix:                          4.021     4.021   0.1% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                              55.143    55.143   0.8% |
 Set positions (LCAO WFS):                   1.155     0.234   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.615     0.615   0.0% |
  ST tci:                                    0.234     0.234   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                0.701     0.701   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                6472.372   470.586   7.0% |--|
 Davidson:                                5150.687  1000.661  14.9% |-----|
  Apply H:                                 528.842   515.562   7.7% |--|
   HMM T:                                   13.280    13.280   0.2% |
  Subspace diag:                           880.287     0.042   0.0% |
   calc_h_matrix:                          649.268   131.508   2.0% ||
    Apply H:                               517.760   504.032   7.5% |--|
     HMM T:                                 13.728    13.728   0.2% |
   diagonalize:                             18.160    18.160   0.3% |
   rotate_psi:                             212.817   212.817   3.2% ||
  calc. matrices:                         1856.556   791.810  11.8% |----|
   Apply H:                               1064.746  1037.706  15.5% |-----|
    HMM T:                                  27.041    27.041   0.4% |
  diagonalize:                             521.455   521.455   7.8% |--|
  rotate_psi:                              362.885   362.885   5.4% |-|
 Density:                                  512.466     0.009   0.0% |
  Atomic density matrices:                   1.583     1.583   0.0% |
  Mix:                                     218.712   218.712   3.3% ||
  Multipole moments:                         0.115     0.115   0.0% |
  Pseudo density:                          292.048   292.039   4.4% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              320.817     2.028   0.0% |
  Atomic:                                   49.365    21.646   0.3% |
   XC Correction:                           27.719    27.719   0.4% |
  Calculate atomic Hamiltonians:           170.464   170.464   2.5% ||
  Communicate:                               3.282     3.282   0.0% |
  Poisson:                                   1.183     1.183   0.0% |
  XC 3D grid:                               94.495    94.495   1.4% ||
 Orthonormalize:                            17.816     0.003   0.0% |
  calc_s_matrix:                             2.552     2.552   0.0% |
  inverse-cholesky:                          0.280     0.280   0.0% |
  projections:                              10.394    10.394   0.2% |
  rotate_psi_s:                              4.587     4.587   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.864    33.864   0.5% |
-------------------------------------------------------------------
Total:                                              6699.721 100.0%

Memory usage: 937.11 MiB
Date: Mon Mar 27 07:47:04 2023
