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

User:   lacmarco@node494.cluster
Date:   Mon Mar 27 06:46:00 2023
Arch:   x86_64
Pid:    42748
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.14 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                   
                   Au                          
             Pd     Pd      Pd     Pd          
              Pd      Au     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Au     Pd                   
             Pd     Au             Pd          
              Pd      Pd    PPd                
        Au             Pd             Pd       
                APd    Au       Pd             
           Au                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

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

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:48:02  -144.394139
iter:   2 06:48:46  -137.952957  -1.32  -1.21
iter:   3 06:49:37  -147.308601  -1.49  -1.25
iter:   4 06:50:40  -131.105821  -1.46  -1.22
iter:   5 06:51:46  -123.459889  -0.63  -1.31
iter:   6 06:52:53  -118.485479  -1.50  -1.65
iter:   7 06:53:40  -114.883490  -2.08  -1.80
iter:   8 06:54:27  -113.578268  -1.94  -1.83
iter:   9 06:55:13  -113.667222  -2.45  -1.91
iter:  10 06:56:00  -112.223738  -2.30  -1.93
iter:  11 06:56:47  -112.045178  -2.60  -2.07
iter:  12 06:57:46  -111.879992  -3.23  -2.24
iter:  13 06:58:36  -111.868846c -3.26  -2.29
iter:  14 06:59:42  -111.934210c -3.14  -2.35
iter:  15 07:00:33  -111.783478c -3.29  -2.37
iter:  16 07:01:27  -111.649940c -3.70  -2.42
iter:  17 07:02:20  -111.605724c -3.58  -2.65
iter:  18 07:03:15  -111.588479c -3.78  -2.82
iter:  19 07:04:05  -111.598033c -3.96  -2.99
iter:  20 07:04:56  -111.586247c -4.66  -2.98
iter:  21 07:05:49  -111.586774c -4.85  -3.08
iter:  22 07:06:40  -111.582388c -4.78  -3.16
iter:  23 07:07:33  -111.581321c -4.83  -3.22
iter:  24 07:08:34  -111.581340c -5.39  -3.41
iter:  25 07:09:29  -111.581466c -5.84  -3.48
iter:  26 07:10:24  -111.583421c -5.53  -3.54
iter:  27 07:11:19  -111.581833c -5.41  -3.33
iter:  28 07:12:12  -111.580863c -5.93  -3.64
iter:  29 07:13:05  -111.580974c -6.11  -3.72
iter:  30 07:13:57  -111.580958c -6.43  -3.84
iter:  31 07:15:02  -111.581114c -6.47  -3.94
iter:  32 07:15:55  -111.580899c -6.29  -4.02c
iter:  33 07:16:55  -111.581091c -6.60  -3.82
iter:  34 07:17:48  -111.580886c -6.93  -4.14c
iter:  35 07:18:42  -111.580888c -7.36  -4.21c
iter:  36 07:19:35  -111.580787c -7.23  -4.31c
iter:  37 07:20:28  -111.580774c -7.42c -4.39c

Converged after 37 iterations.

Dipole moment: (-1.960078, -0.410481, 0.050494) |e|*Ang

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

Kinetic:       -183.567105
Potential:      +20.134742
External:        +0.000000
XC:             +55.723534
Entropy (-ST):   -2.124452
Local:           -2.809719
--------------------------
Free energy:   -112.643000
Extrapolated:  -111.580774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38602    1.49654
  0   291     -0.36832    1.42697
  0   292     -0.30543    1.14080
  0   293     -0.30343    1.13099

  1   290     -0.34177    1.31263
  1   291     -0.30540    1.14067
  1   292     -0.29574    1.09306
  1   293     -0.26111    0.92034


Fermi level: -0.27708

No gap

Forces in eV/Ang:
  0 Pd    0.18177   -0.00022    0.44491
  1 Pd    0.04936    0.05948    0.26344
  2 Au    0.15420   -0.02285   -0.61790
  3 Au    0.09293   -0.09116   -0.61376
  4 Pd    0.14064    0.03075   -0.32494
  5 Pd    0.02460   -0.14105   -0.23290
  6 Pd   -0.18706    0.40633    0.03060
  7 Au   -0.25806    0.13550   -0.40304
  8 Pd    0.04447   -0.02973    0.37137
  9 Au    0.08846    0.08333    0.21383
 10 Pd   -0.06436    0.06823    0.18276
 11 Pd    0.15840    0.17455   -0.08022
 12 Pd    0.04416    0.27409    0.24931
 13 Au   -0.08138   -0.09752    0.20643
 14 Pd   -0.05929    0.25337    0.11254
 15 Pd   -0.29393   -0.26627   -0.01903
 16 Pd    0.03294    0.20793    0.06558
 17 Pd    0.25976   -0.27255    0.00181
 18 Pd    0.15737    0.13269    0.37929
 19 Pd    0.06122    0.01861    0.19549
 20 Pd   -0.11710    0.17799    0.02335
 21 Pd   -0.09751   -0.12386   -0.05520
 22 Pd    0.19732    0.16466    0.03656
 23 Pd    0.05923   -0.12781   -0.21942
 24 Pd   -0.17110    0.10610    0.15088
 25 Pd   -0.13147   -0.09207   -0.21063
 26 Pd    0.26164   -0.01824   -0.19223
 27 Pd   -0.25944   -0.25537   -0.38136
 28 Pd   -0.27554   -0.25472    0.06898
 29 Au    0.12815   -0.21165    0.09048
 30 Pd    0.19561   -0.19893   -0.00616
 31 Pd   -0.17411    0.04641    0.23108
 32 Pd    0.01386   -0.11768   -0.00475
 33 Au    0.12859    0.21917    0.00117
 34 Pd    0.23318   -0.06965    0.28091
 35 Pd   -0.12636    0.00658    0.21425
 36 Au   -0.18950   -0.05908    0.58772
 37 Pd    0.03121   -0.01308   -0.37946
 38 Pd   -0.24712   -0.09657   -0.59594

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297825   -0.000022   10.113505    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079415    2.204160   10.095358    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.602819    4.027770   10.826449    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801860    1.822727   10.826863    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.293712    3.666761   11.674970    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487275    1.451370   11.684174    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953190    3.337950   12.529749    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151257    1.112656   12.486385    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694430    2.927975   13.383051    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903997    0.741070   13.367298    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375796    2.571403   14.183415    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603239    0.383823   14.157117    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078895    2.225620   15.009295    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.271509   -0.009752   15.005007    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786638    1.857180   15.814843    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558006    4.003427   15.801686    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488110    1.486268   16.629372    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305623    3.636431   16.622995    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192800    1.112374   17.479968    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978017    3.299178   17.461588    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883441    0.750536   18.263599    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680232    2.918562   18.255744    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.607131    0.382835   19.084145    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388155    2.551799   19.058548    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.852202    4.407033   10.084102    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650997    6.585428   10.047951    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.408395    6.226442   10.869016    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.048536    5.836360   11.669328    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739173    5.470056   12.533587    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.497630    5.107995   13.354962    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196624    4.742899   14.164523    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646733    6.599275   15.007472    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870697    4.384655   14.983889    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.395090    6.250183   15.803706    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097797    5.854933   16.650905    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.754092    5.496187   17.463464    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.465865    5.123252   18.320036    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.180185    4.761484   19.042544    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.947183    6.951346   19.020896    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:21:54  -122.638397  -1.35
iter:   2 07:22:52  -178.414300  -0.90  -1.70
iter:   3 07:23:46  -119.037114  -1.54  -1.31
iter:   4 07:24:40  -113.117327  -2.01  -1.88
iter:   5 07:25:33  -112.304637  -2.60  -2.22
iter:   6 07:26:27  -112.345150  -3.14  -2.36
iter:   7 07:27:21  -111.994573  -2.98  -2.34
iter:   8 07:28:14  -111.932101  -3.96  -2.57
iter:   9 07:29:06  -111.915986c -3.66  -2.70
iter:  10 07:30:00  -111.895429c -3.82  -2.77
iter:  11 07:30:57  -111.891559c -4.45  -2.95
iter:  12 07:31:51  -111.900833c -4.61  -3.02
iter:  13 07:32:47  -111.890879c -4.91  -2.94
iter:  14 07:33:42  -111.885850c -4.54  -3.08
iter:  15 07:34:37  -111.887153c -4.68  -3.31
iter:  16 07:35:33  -111.886431c -5.48  -3.45
iter:  17 07:36:28  -111.885892c -5.32  -3.52
iter:  18 07:37:22  -111.885074c -5.37  -3.67
iter:  19 07:38:17  -111.885512c -5.63  -3.85
iter:  20 07:39:11  -111.884959c -6.34  -3.86
iter:  21 07:40:06  -111.885180c -6.47  -3.92
iter:  22 07:40:59  -111.885051c -6.32  -4.02c
iter:  23 07:41:59  -111.885052c -6.71  -4.17c
iter:  24 07:42:51  -111.885023c -6.83  -4.25c
iter:  25 07:43:43  -111.885104c -7.16  -4.27c
iter:  26 07:44:39  -111.885002c -6.99  -4.37c
iter:  27 07:45:33  -111.885159c -7.17  -4.26c
iter:  28 07:46:29  -111.885134c -7.42c -4.60c

Converged after 28 iterations.

Dipole moment: (-0.512294, 0.891624, -0.096154) |e|*Ang

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

Kinetic:       -188.884212
Potential:      +24.222592
External:        +0.000000
XC:             +56.668399
Entropy (-ST):   -2.125278
Local:           -2.829273
--------------------------
Free energy:   -112.947773
Extrapolated:  -111.885134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39580    1.48110
  0   291     -0.38087    1.42170
  0   292     -0.32650    1.17603
  0   293     -0.31996    1.14417

  1   290     -0.34766    1.27632
  1   291     -0.31790    1.13408
  1   292     -0.30349    1.06276
  1   293     -0.26907    0.89117


Fermi level: -0.29092

No gap

Forces in eV/Ang:
  0 Pd    0.07810   -0.05477    0.08434
  1 Pd    0.10860    0.07965    0.06651
  2 Au    0.06833   -0.01408   -0.23377
  3 Au    0.04517   -0.02836   -0.17129
  4 Pd   -0.08991    0.04413   -0.22277
  5 Pd   -0.13501    0.06510   -0.14171
  6 Pd    0.02052   -0.06769    0.02310
  7 Au    0.01829    0.01034    0.29571
  8 Pd   -0.00067   -0.03076   -0.17222
  9 Au   -0.10295   -0.00924   -0.08382
 10 Pd    0.09114   -0.03510    0.00884
 11 Pd    0.08336   -0.00243   -0.05584
 12 Pd   -0.01709   -0.06698    0.00825
 13 Au    0.01255    0.05273   -0.00305
 14 Pd   -0.08270   -0.01149    0.10741
 15 Pd    0.01232    0.12203    0.18898
 16 Pd    0.06239    0.03625    0.01997
 17 Pd   -0.02143    0.07002   -0.00272
 18 Pd    0.14377    0.07963    0.15973
 19 Pd    0.09093    0.02578    0.20378
 20 Pd    0.01200   -0.00359    0.07550
 21 Pd   -0.04925   -0.04611    0.04281
 22 Pd   -0.04180    0.04500   -0.00775
 23 Pd    0.02928    0.00180   -0.09498
 24 Pd   -0.06660   -0.00456    0.05439
 25 Pd    0.05174   -0.03484    0.02454
 26 Pd   -0.01243    0.02671   -0.08577
 27 Pd   -0.17122   -0.04385   -0.12813
 28 Pd    0.02769    0.01631    0.00186
 29 Au    0.01077   -0.00526   -0.09409
 30 Pd    0.00212    0.01572    0.04167
 31 Pd   -0.03582   -0.01458    0.10158
 32 Pd   -0.00119    0.00963    0.07811
 33 Au    0.02045   -0.06051    0.13495
 34 Pd    0.04458   -0.05488   -0.07294
 35 Pd    0.06031   -0.04137    0.15274
 36 Au   -0.08354    0.02369    0.14356
 37 Pd   -0.04661   -0.04039   -0.21319
 38 Pd   -0.13874   -0.05092   -0.23196

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310892   -0.006486   10.132892    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093270    2.214815   10.108792    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.614149    4.025625   10.785769    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.809159    1.817448   10.793641    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286092    3.672618   11.641804    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471875    1.456054   11.662520    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951641    3.338589   12.533123    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.147939    1.116750   12.512707    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695294    2.923717   13.370622    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.893733    0.741749   13.361950    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385179    2.568712   14.188335    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616430    0.387240   14.148829    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077817    2.223537   15.015558    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.271262   -0.005602   15.009027    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775627    1.861201   15.829899    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.553222    4.012169   15.823569    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496166    1.494955   16.633119    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308608    3.638906   16.622713    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213095    1.124581   17.506853    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990039    3.302613   17.489768    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882371    0.753889   18.272999    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672355    2.910496   18.259622    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.606389    0.391636   19.084007    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392864    2.549299   19.042691    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.840717    4.408747   10.093718    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.654308    6.579365   10.046375    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.412481    6.229204   10.854823    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022840    5.825770   11.646126    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736592    5.466576   12.535269    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.501620    5.102883   13.345785    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.201024    4.740532   14.169307    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.638814    6.598540   15.024355    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870851    4.383293   14.993000    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.400231    6.247698   15.819646    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.108002    5.846983   16.648264    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.758523    5.491448   17.486022    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.451992    5.124792   18.349436    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.175350    4.756444   19.009350    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.925578    6.943292   18.980895    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:47:48  -116.716559  -1.84
iter:   2 07:48:42  -150.118906  -1.24  -1.86
iter:   3 07:49:34  -115.813804  -1.84  -1.45
iter:   4 07:50:29  -112.443412  -2.34  -2.03
iter:   5 07:51:23  -112.096484  -3.05  -2.46
iter:   6 07:52:15  -112.134496  -3.59  -2.65
iter:   7 07:53:08  -111.994925c -3.64  -2.60
iter:   8 07:54:01  -111.990324c -4.38  -2.93
iter:   9 07:54:55  -111.982734c -4.20  -2.95
iter:  10 07:55:48  -111.978209c -4.56  -3.10
iter:  11 07:56:40  -111.977145c -5.08  -3.22
iter:  12 07:57:33  -111.987529c -4.90  -3.29
iter:  13 07:58:25  -111.975177c -5.05  -3.07
iter:  14 07:59:17  -111.974796c -5.15  -3.49
iter:  15 08:00:16  -111.974846c -5.66  -3.63
iter:  16 08:01:08  -111.974622c -5.87  -3.66
iter:  17 08:02:02  -111.974377c -5.97  -3.83
iter:  18 08:02:59  -111.974537c -6.01  -3.96
iter:  19 08:03:55  -111.974208c -6.52  -4.02c
iter:  20 08:04:48  -111.974524c -6.48  -4.13c
iter:  21 08:05:43  -111.974152c -6.71  -4.01c
iter:  22 08:06:40  -111.974178c -7.06  -4.36c
iter:  23 08:07:35  -111.974124c -7.10  -4.44c
iter:  24 08:08:30  -111.974181c -7.39  -4.55c
iter:  25 08:09:24  -111.974148c -7.46c -4.67c

Converged after 25 iterations.

Dipole moment: (-0.588397, 1.362551, -0.149397) |e|*Ang

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

Kinetic:       -191.893328
Potential:      +26.656792
External:        +0.000000
XC:             +57.139378
Entropy (-ST):   -2.114456
Local:           -2.819762
--------------------------
Free energy:   -113.031377
Extrapolated:  -111.974148

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40334    1.47555
  0   291     -0.38663    1.40836
  0   292     -0.33728    1.18478
  0   293     -0.32942    1.14653

  1   290     -0.35333    1.26099
  1   291     -0.32659    1.13267
  1   292     -0.30788    1.03990
  1   293     -0.27205    0.86164


Fermi level: -0.29990

No gap

Forces in eV/Ang:
  0 Pd    0.07255    0.01670    0.06146
  1 Pd    0.03693   -0.00509    0.07400
  2 Au   -0.01245    0.00484   -0.12730
  3 Au    0.01303   -0.00468   -0.07356
  4 Pd   -0.06599   -0.04548   -0.10642
  5 Pd    0.00105    0.05911   -0.07305
  6 Pd    0.02496   -0.06654    0.03910
  7 Au   -0.04941   -0.00067    0.08602
  8 Pd    0.01182   -0.00392   -0.09703
  9 Au    0.03621   -0.03183   -0.03160
 10 Pd   -0.01997    0.06114   -0.03611
 11 Pd   -0.05424   -0.01837    0.00668
 12 Pd    0.03262   -0.03656    0.06808
 13 Au    0.01964   -0.02362    0.03128
 14 Pd    0.00277   -0.07572   -0.02470
 15 Pd    0.04784    0.07207    0.03328
 16 Pd    0.01235   -0.03795   -0.03259
 17 Pd   -0.03451    0.05984   -0.04311
 18 Pd    0.09289    0.05289    0.00507
 19 Pd    0.04066    0.01470    0.11166
 20 Pd    0.04485   -0.05748    0.10192
 21 Pd    0.01383   -0.01374    0.08613
 22 Pd   -0.09488    0.00133   -0.01816
 23 Pd   -0.00676    0.04741   -0.01880
 24 Pd    0.00894   -0.01987    0.02968
 25 Pd    0.03488    0.01973    0.05387
 26 Pd   -0.09633    0.04326   -0.06395
 27 Pd   -0.04103    0.01260   -0.00160
 28 Pd    0.04316    0.00851    0.00089
 29 Au   -0.01421    0.03376   -0.02718
 30 Pd   -0.03699    0.04016   -0.01878
 31 Pd    0.04080   -0.03165    0.02631
 32 Pd    0.02543   -0.00401    0.03787
 33 Au   -0.01745   -0.03177    0.00878
 34 Pd    0.01325   -0.00520   -0.20165
 35 Pd    0.04761   -0.01838    0.10475
 36 Au   -0.03268    0.03399    0.08245
 37 Pd   -0.07028   -0.02302   -0.07117
 38 Pd   -0.07022   -0.02927   -0.02021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328043   -0.006231   10.153435    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103987    2.218350   10.127172    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.617862    4.025357   10.746354    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.814587    1.813961   10.764745    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275291    3.668243   11.611232    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467041    1.464834   11.641806    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952753    3.333425   12.540377    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.136698    1.119529   12.529984    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697818    2.921361   13.356116    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.896538    0.738194   13.357797    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384732    2.577559   14.186683    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614660    0.387602   14.146109    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082743    2.220425   15.030463    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.273187   -0.008736   15.017269    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771631    1.854167   15.832622    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.555439    4.022880   15.835742    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501099    1.494591   16.630305    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307371    3.645605   16.616276    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.235447    1.138001   17.520921    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000810    3.306158   17.517997    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887345    0.748495   18.291501    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670642    2.904363   18.273051    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594290    0.396634   19.081679    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394121    2.554045   19.032108    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.836248    4.407558   10.103028    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659151    6.579202   10.051487    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.402518    6.236331   10.838443    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005181    5.821226   11.633806    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739072    5.463863   12.536728    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.502285    5.103809   13.339630    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199204    4.743478   14.168101    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.640231    6.594126   15.036523    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874807    4.380951   15.001646    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.400814    6.244554   15.826395    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.115987    5.842742   16.620675    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.765682    5.487190   17.511518    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.440366    5.129688   18.378054    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.163671    4.751184   18.983375    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.905143    6.935170   18.957752    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:10:47  -113.305934  -2.05
iter:   2 08:11:41  -121.399789  -1.90  -2.15
iter:   3 08:12:42  -112.900324  -2.34  -1.78
iter:   4 08:13:36  -112.081708  -3.00  -2.29
iter:   5 08:14:32  -112.060606  -3.51  -2.79
iter:   6 08:15:28  -112.040965c -4.08  -2.81
iter:   7 08:16:23  -112.026369c -4.54  -2.98
iter:   8 08:17:19  -112.022205c -4.39  -3.13
iter:   9 08:18:15  -112.021163c -4.96  -3.30
iter:  10 08:19:09  -112.021382c -5.10  -3.41
iter:  11 08:20:04  -112.025905c -5.17  -3.44
iter:  12 08:20:59  -112.020062c -5.08  -3.31
iter:  13 08:21:53  -112.020140c -5.79  -3.75
iter:  14 08:22:48  -112.019910c -6.15  -3.85
iter:  15 08:23:46  -112.019969c -5.95  -3.84
iter:  16 08:24:41  -112.019918c -6.21  -4.09c
iter:  17 08:25:34  -112.019795c -6.85  -4.16c
iter:  18 08:26:28  -112.019899c -6.89  -4.16c
iter:  19 08:27:24  -112.019821c -6.91  -4.20c
iter:  20 08:28:19  -112.019739c -6.93  -4.35c
iter:  21 08:29:14  -112.019815c -7.48c -4.48c

Converged after 21 iterations.

Dipole moment: (-0.533728, 1.788339, -0.199896) |e|*Ang

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

Kinetic:       -194.103639
Potential:      +28.418884
External:        +0.000000
XC:             +57.521675
Entropy (-ST):   -2.099508
Local:           -2.806982
--------------------------
Free energy:   -113.069569
Extrapolated:  -112.019815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41401    1.47614
  0   291     -0.39199    1.38665
  0   292     -0.34800    1.18572
  0   293     -0.33884    1.14118

  1   290     -0.36302    1.25709
  1   291     -0.33713    1.13276
  1   292     -0.31547    1.02528
  1   293     -0.27615    0.83033


Fermi level: -0.31042

No gap

Forces in eV/Ang:
  0 Pd    0.03426    0.02936   -0.01143
  1 Pd   -0.01022   -0.04270    0.03260
  2 Au   -0.03595    0.01034   -0.03368
  3 Au    0.01411    0.01725   -0.00627
  4 Pd   -0.03276   -0.01072   -0.00487
  5 Pd    0.02128    0.01038   -0.00456
  6 Pd   -0.00399   -0.03433    0.05207
  7 Au   -0.00369   -0.00343    0.07079
  8 Pd    0.01313    0.01872   -0.04134
  9 Au    0.00328    0.00568   -0.01149
 10 Pd   -0.03651    0.01736   -0.02809
 11 Pd   -0.01976   -0.00304   -0.01028
 12 Pd    0.02024   -0.00952    0.02165
 13 Au    0.03739    0.02595   -0.05236
 14 Pd    0.05676   -0.02245   -0.00546
 15 Pd    0.01772   -0.02440   -0.00588
 16 Pd   -0.01294   -0.02531   -0.02114
 17 Pd   -0.03010    0.00878   -0.04194
 18 Pd    0.00338    0.00466   -0.02970
 19 Pd    0.02544    0.01085    0.02441
 20 Pd    0.03362   -0.03375    0.06608
 21 Pd    0.04004    0.00598    0.03593
 22 Pd   -0.03507   -0.03059   -0.02267
 23 Pd   -0.02380    0.01097    0.01301
 24 Pd    0.03218   -0.00986    0.00782
 25 Pd    0.00618    0.04277    0.05344
 26 Pd   -0.05230    0.01067   -0.02235
 27 Pd    0.00523    0.01641    0.07739
 28 Pd    0.02328    0.01646    0.00411
 29 Au   -0.02190    0.01122   -0.05263
 30 Pd   -0.02923   -0.00849   -0.08654
 31 Pd    0.03790   -0.01971   -0.00161
 32 Pd    0.05181   -0.04250    0.00989
 33 Au   -0.02757   -0.01010   -0.01138
 34 Pd   -0.00361    0.01524   -0.03895
 35 Pd   -0.01688    0.00856    0.03453
 36 Au   -0.00013    0.01605    0.03181
 37 Pd   -0.03650    0.03138    0.00132
 38 Pd   -0.04484   -0.01458    0.02978

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.336795   -0.003009   10.158011    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.105815    2.214565   10.136109    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615185    4.026398   10.730697    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.818089    1.814926   10.755025    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268875    3.666648   11.601913    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467657    1.467829   11.635377    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951986    3.328959   12.548561    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.133508    1.120166   12.543399    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700072    2.922904   13.347983    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.896771    0.738485   13.355557    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380697    2.581220   14.183575    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613212    0.387873   14.143511    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086161    2.218994   15.036793    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278079   -0.005856   15.012823    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777078    1.850870   15.833844    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.557151    4.021936   15.838908    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501056    1.492415   16.627562    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304064    3.647614   16.609825    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.241772    1.142200   17.522538    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007018    3.308468   17.528726    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892170    0.743874   18.303923    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674572    2.903150   18.280181    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588015    0.394673   19.078461    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391833    2.555838   19.030189    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.838273    4.406433   10.106718    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660823    6.583909   10.058629    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.394956    6.239133   10.831219    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.000152    5.821170   11.638809    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741744    5.464718   12.537765    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.500195    5.104593   13.331315    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195904    4.742380   14.157351    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.644306    6.590881   15.040267    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882082    4.374854   15.005159    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.398090    6.242913   15.827457    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.118195    5.843140   16.611160    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.764957    5.487141   17.522615    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.436820    5.132600   18.390588    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.156659    4.753776   18.975553    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.893662    6.931061   18.953078    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:30:34  -112.285924  -2.75
iter:   2 08:31:27  -116.316169  -2.47  -2.48
iter:   3 08:32:22  -112.190182  -2.90  -1.94
iter:   4 08:33:17  -112.041997  -3.62  -2.66
iter:   5 08:34:13  -112.038380c -4.27  -3.19
iter:   6 08:35:14  -112.035633c -4.89  -3.22
iter:   7 08:36:13  -112.033827c -4.91  -3.39
iter:   8 08:37:06  -112.033438c -5.33  -3.57
iter:   9 08:38:02  -112.033976c -5.76  -3.65
iter:  10 08:39:04  -112.032907c -5.73  -3.71
iter:  11 08:40:02  -112.033077c -6.04  -3.86
iter:  12 08:40:55  -112.033119c -6.08  -3.97
iter:  13 08:41:48  -112.033006c -6.64  -4.05c
iter:  14 08:42:42  -112.032959c -6.64  -4.19c
iter:  15 08:43:37  -112.033039c -6.70  -4.36c
iter:  16 08:44:39  -112.032843c -7.03  -4.37c
iter:  17 08:45:41  -112.032898c -7.39  -4.56c
iter:  18 08:46:36  -112.032899c -7.73c -4.68c

Converged after 18 iterations.

Dipole moment: (-0.332769, 1.700042, -0.190610) |e|*Ang

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

Kinetic:       -194.953628
Potential:      +29.114315
External:        +0.000000
XC:             +57.653067
Entropy (-ST):   -2.094239
Local:           -2.799533
--------------------------
Free energy:   -113.080018
Extrapolated:  -112.032899

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41925    1.47706
  0   291     -0.39432    1.37522
  0   292     -0.35220    1.18187
  0   293     -0.34357    1.13985

  1   290     -0.36759    1.25511
  1   291     -0.34206    1.13244
  1   292     -0.32017    1.02373
  1   293     -0.27971    0.82330


Fermi level: -0.31542

No gap

Forces in eV/Ang:
  0 Pd    0.01283    0.01864    0.00581
  1 Pd   -0.01671   -0.02489    0.02635
  2 Au   -0.01555    0.00527   -0.01439
  3 Au    0.00863    0.01341    0.00660
  4 Pd   -0.00955   -0.00943   -0.00876
  5 Pd    0.02086   -0.00939   -0.00275
  6 Pd    0.00441   -0.00341    0.00955
  7 Au   -0.00219    0.01081   -0.00790
  8 Pd    0.00237    0.00284   -0.02908
  9 Au    0.01646    0.02711    0.01746
 10 Pd   -0.03031    0.00755   -0.01449
 11 Pd   -0.01092    0.00375   -0.01272
 12 Pd    0.02410    0.01392    0.02696
 13 Au    0.00737   -0.01606    0.00714
 14 Pd    0.03332   -0.01667    0.00818
 15 Pd    0.01220   -0.01719    0.00226
 16 Pd    0.00175   -0.02453   -0.01619
 17 Pd   -0.00975    0.00042   -0.02149
 18 Pd   -0.01039   -0.00773   -0.01418
 19 Pd    0.00921   -0.00288    0.00475
 20 Pd    0.00238   -0.00470    0.03471
 21 Pd    0.02606    0.01193    0.02067
 22 Pd   -0.01522   -0.01705   -0.00725
 23 Pd   -0.01466   -0.00141    0.00959
 24 Pd   -0.00141    0.00590    0.00994
 25 Pd   -0.00575    0.02992    0.02505
 26 Pd   -0.00417    0.00244   -0.02313
 27 Pd    0.01966    0.01021    0.02715
 28 Pd    0.00091   -0.00869    0.00401
 29 Au   -0.01481    0.00905   -0.02881
 30 Pd   -0.00256    0.00234   -0.03046
 31 Pd    0.02256   -0.00730    0.01002
 32 Pd    0.01376   -0.00462    0.00147
 33 Au   -0.01379   -0.02445   -0.03034
 34 Pd   -0.00235   -0.00150   -0.04389
 35 Pd   -0.00971    0.01030    0.01274
 36 Au   -0.00804   -0.00032    0.01381
 37 Pd   -0.02332    0.01859    0.01168
 38 Pd   -0.02245    0.00342    0.03332

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.308    14.307   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     86.312    86.312   1.2% |
Hamiltonian:                                14.977     0.057   0.0% |
 Atomic:                                     5.708     4.931   0.1% |
  XC Correction:                             0.776     0.776   0.0% |
 Calculate atomic Hamiltonians:              5.533     5.533   0.1% |
 Communicate:                                0.008     0.008   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.043     0.043   0.0% |
 XC 3D grid:                                 3.629     3.629   0.1% |
LCAO initialization:                        57.444     0.407   0.0% |
 LCAO eigensolver:                           5.431     0.001   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.675     0.675   0.0% |
  Orbital Layouts:                           0.276     0.276   0.0% |
  Potential matrix:                          4.377     4.377   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              50.173    50.173   0.7% |
 Set positions (LCAO WFS):                   1.432     0.379   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.680     0.680   0.0% |
  ST tci:                                    0.291     0.291   0.0% |
  mktci:                                     0.080     0.080   0.0% |
PWDescriptor:                                0.589     0.589   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                7044.905   409.183   5.6% |-|
 Davidson:                                5820.414  1226.013  16.9% |------|
  Apply H:                                 488.543   478.893   6.6% |--|
   HMM T:                                    9.650     9.650   0.1% |
  Subspace diag:                           976.355     0.037   0.0% |
   calc_h_matrix:                          679.605   181.096   2.5% ||
    Apply H:                               498.509   487.796   6.7% |--|
     HMM T:                                 10.713    10.713   0.1% |
   diagonalize:                             19.624    19.624   0.3% |
   rotate_psi:                             277.089   277.089   3.8% |-|
  calc. matrices:                         2123.369  1153.374  15.9% |-----|
   Apply H:                                969.995   950.623  13.1% |----|
    HMM T:                                  19.373    19.373   0.3% |
  diagonalize:                             433.896   433.896   6.0% |-|
  rotate_psi:                              572.238   572.238   7.9% |--|
 Density:                                  472.557     0.007   0.0% |
  Atomic density matrices:                   3.070     3.070   0.0% |
  Mix:                                     173.847   173.847   2.4% ||
  Multipole moments:                         0.136     0.136   0.0% |
  Pseudo density:                          295.498   295.491   4.1% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              322.711     1.603   0.0% |
  Atomic:                                   73.423    52.494   0.7% |
   XC Correction:                           20.929    20.929   0.3% |
  Calculate atomic Hamiltonians:           147.089   147.089   2.0% ||
  Communicate:                               4.332     4.332   0.1% |
  Poisson:                                   1.172     1.172   0.0% |
  XC 3D grid:                               95.093    95.093   1.3% ||
 Orthonormalize:                            20.040     0.002   0.0% |
  calc_s_matrix:                             3.390     3.390   0.0% |
  inverse-cholesky:                          0.352     0.352   0.0% |
  projections:                              10.805    10.805   0.1% |
  rotate_psi_s:                              5.490     5.490   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.069    33.069   0.5% |
-------------------------------------------------------------------
Total:                                              7251.632 100.0%

Memory usage: 925.30 MiB
Date: Mon Mar 27 08:46:51 2023
