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

User:   lacmarco@node040.cluster
Date:   Sat Mar 25 04:50:18 2023
Arch:   x86_64
Pid:    85674
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: -7870601.771367

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.25 MiB
  Calculator: 459.91 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: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 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: 38
Number of atomic orbitals: 435
Number of bands in calculation: 348
Number of valence electrons: 573
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074480    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     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:52:26  -140.915741
iter:   2 04:53:10  -132.220878  -1.32  -1.21
iter:   3 04:53:53  -139.961592  -1.44  -1.26
iter:   4 04:54:37  -133.684525  -1.20  -1.24
iter:   5 04:55:21  -122.793831  -0.62  -1.31
iter:   6 04:56:04  -114.530574  -1.65  -1.69
iter:   7 04:56:54  -110.813440  -1.91  -1.79
iter:   8 04:57:37  -109.964732  -2.32  -1.83
iter:   9 04:58:18  -110.937200  -2.24  -1.92
iter:  10 04:58:59  -109.106930  -2.43  -1.95
iter:  11 04:59:37  -108.931605  -2.89  -2.14
iter:  12 05:00:06  -108.855026c -2.91  -2.19
iter:  13 05:00:41  -108.760744c -3.47  -2.23
iter:  14 05:01:12  -108.723697c -3.11  -2.30
iter:  15 05:01:43  -109.052739  -3.29  -2.36
iter:  16 05:02:14  -108.623712  -3.30  -2.28
iter:  17 05:02:45  -108.601745  -3.65  -2.60
iter:  18 05:03:16  -108.600691c -4.00  -2.79
iter:  19 05:03:47  -108.596417c -3.98  -2.87
iter:  20 05:04:18  -108.592657c -4.63  -2.99
iter:  21 05:04:47  -108.600973c -4.59  -3.06
iter:  22 05:05:15  -108.590999c -4.87  -3.02
iter:  23 05:05:44  -108.590888c -5.04  -3.19
iter:  24 05:06:13  -108.590642c -5.20  -3.35
iter:  25 05:06:59  -108.589816c -5.60  -3.44
iter:  26 05:07:37  -108.589730c -5.31  -3.53
iter:  27 05:08:11  -108.590506c -5.93  -3.62
iter:  28 05:08:39  -108.589655c -5.71  -3.70
iter:  29 05:09:08  -108.589899c -6.14  -3.76
iter:  30 05:09:40  -108.589694c -6.43  -4.04c
iter:  31 05:10:16  -108.589615c -6.46  -4.23c
iter:  32 05:11:00  -108.589710c -7.20  -4.34c
iter:  33 05:11:37  -108.589540c -7.03  -4.32c
iter:  34 05:12:13  -108.589531c -7.34  -4.46c
iter:  35 05:12:49  -108.589426c -7.10  -4.57c
iter:  36 05:13:25  -108.589504c -7.88c -4.49c

Converged after 36 iterations.

Dipole moment: (1.388629, 2.788533, -0.275861) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -175.510476
Potential:      +13.137538
External:        +0.000000
XC:             +57.800966
Entropy (-ST):   -2.162087
Local:           -2.936489
--------------------------
Free energy:   -109.670548
Extrapolated:  -108.589504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.53144    1.47221
  0   285     -0.51873    1.42138
  0   286     -0.48249    1.26188
  0   287     -0.47230    1.21387

  1   284     -0.50525    1.36441
  1   285     -0.48221    1.26061
  1   286     -0.45596    1.13470
  1   287     -0.44403    1.07569


Fermi level: -0.42886

No gap

Forces in eV/Ang:
  0 Pd    0.18596    0.07502    0.54039
  1 Au    0.03459   -0.00064   -0.04500
  2 Pd   -0.06088   -0.20064   -0.13797
  3 Pd    0.11129    0.13849    0.05117
  4 Pd    0.02660   -0.13542   -0.19368
  5 Pd    0.00559    0.08633   -0.19594
  6 Pd   -0.10905   -0.00923    0.14403
  7 Pd   -0.22407    0.12041    0.01983
  8 Pd   -0.04784   -0.42002   -0.07218
  9 Pd   -0.00342    0.47638   -0.03604
 10 Pd    0.20928   -0.27040    0.04025
 11 Pd    0.29371    0.25909    0.04264
 12 Pd   -0.10410    0.17757   -0.12884
 13 Pd   -0.26550    0.10551    0.09461
 14 Pd   -0.10398    0.22923   -0.06683
 15 Au   -0.17122   -0.50293    0.30701
 16 Pd    0.21167   -0.04626    0.10538
 17 Pd    0.32842   -0.19974    0.20043
 18 Pd   -0.06933    0.08990    0.29579
 19 Pd    0.01739    0.01892    0.23712
 20 Pd   -0.04041    0.11420    0.14516
 21 Pd   -0.03990   -0.13476    0.03834
 22 Pd    0.08712    0.08528   -0.15256
 23 Pd   -0.09674    0.01116   -0.45292
 24 Pd   -0.04133    0.00234    0.10963
 25 Pd   -0.04200   -0.07935   -0.07304
 26 Au    0.15917    0.03424   -0.63368
 27 Pd   -0.13863   -0.05585   -0.23514
 28 Au   -0.34702   -0.07407   -0.30604
 29 Au    0.32565   -0.30789   -0.28653
 30 Pd    0.28355   -0.12213   -0.07131
 31 Au   -0.40793    0.49561    0.23791
 32 Pd   -0.37777   -0.15602    0.08689
 33 Au    0.46464    0.28162    0.29317
 34 Pd    0.26053    0.05995    0.30234
 35 Pd   -0.13756   -0.02716    0.19731
 36 Pd    0.06261   -0.00818    0.18175
 37 Pd   -0.23999   -0.11139   -0.60259

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298245    0.007502   10.123053    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077939    2.198147   10.064514    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581311    4.009991   10.874442    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803696    1.845692   10.893356    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282308    3.650145   11.688097    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485375    1.474107   11.687870    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960991    3.296394   12.541093    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154657    1.111147   12.528673    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685199    2.888947   13.338697    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894809    0.780375   13.342311    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403160    2.537540   14.169164    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616771    0.392278   14.169403    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064071    2.215969   14.971481    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.253098    0.010551   14.993825    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782169    1.854766   15.796907    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.570278    3.979762   15.834291    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505983    1.460849   16.633353    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312491    3.643712   16.642858    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170131    1.108096   17.471619    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973635    3.299210   17.465752    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891110    0.744157   18.275781    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685993    2.917473   18.265099    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596112    0.374897   19.065234    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372558    2.565696   19.035198    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865180    4.396657   10.079977    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659945    6.586700   10.061710    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.398149    6.231691   10.824871    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.060617    5.856313   11.683950    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.732027    5.488122   12.496085    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.517381    5.098371   13.317262    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.205419    4.750579   14.158008    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.623352    6.644196   15.008156    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.831536    4.380822   14.993054    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.428696    6.256428   15.832907    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100533    5.867893   16.653049    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.752973    5.492814   17.461771    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491077    5.128343   18.279441    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.153065    4.751653   19.020232    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 05:14:26  -116.239669  -1.27
iter:   2 05:15:01  -147.695259  -1.16  -1.79
iter:   3 05:15:43  -112.995532  -1.69  -1.43
iter:   4 05:16:18  -109.785870  -2.21  -1.95
iter:   5 05:16:53  -109.251260  -2.80  -2.27
iter:   6 05:17:27  -109.022850  -2.54  -2.42
iter:   7 05:18:05  -109.027960c -3.41  -2.55
iter:   8 05:18:40  -108.923084c -3.76  -2.51
iter:   9 05:19:15  -108.896331c -3.73  -2.72
iter:  10 05:19:49  -108.896529c -4.33  -2.88
iter:  11 05:20:24  -108.890904c -4.64  -2.91
iter:  12 05:20:59  -108.887815c -4.43  -2.99
iter:  13 05:21:34  -108.885937c -4.45  -3.13
iter:  14 05:22:19  -108.889268c -4.91  -3.29
iter:  15 05:23:03  -108.886030c -5.22  -3.32
iter:  16 05:23:45  -108.885726c -4.94  -3.36
iter:  17 05:24:28  -108.884731c -5.42  -3.60
iter:  18 05:24:59  -108.884920c -5.65  -3.74
iter:  19 05:25:29  -108.884099c -5.68  -3.72
iter:  20 05:25:59  -108.884455c -6.25  -4.01c
iter:  21 05:26:30  -108.883906c -6.26  -3.94
iter:  22 05:27:00  -108.884096c -6.74  -4.07c
iter:  23 05:27:30  -108.884043c -6.65  -4.27c
iter:  24 05:28:00  -108.884149c -6.99  -4.30c
iter:  25 05:28:31  -108.884131c -7.17  -4.43c
iter:  26 05:29:01  -108.884254c -7.02  -4.45c
iter:  27 05:29:31  -108.884120c -7.57c -4.64c

Converged after 27 iterations.

Dipole moment: (3.448983, 2.912279, -0.288034) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -181.423364
Potential:      +18.112523
External:        +0.000000
XC:             +58.441638
Entropy (-ST):   -2.156857
Local:           -2.936489
--------------------------
Free energy:   -109.962549
Extrapolated:  -108.884120

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54120    1.46786
  0   285     -0.53089    1.42664
  0   286     -0.49492    1.26915
  0   287     -0.48325    1.21423

  1   284     -0.51814    1.37309
  1   285     -0.49792    1.28300
  1   286     -0.45956    1.09882
  1   287     -0.44478    1.02522


Fermi level: -0.43973

No gap

Forces in eV/Ang:
  0 Pd    0.11605    0.04505    0.30362
  1 Au    0.09724    0.00571   -0.02055
  2 Pd   -0.00245   -0.04018   -0.10415
  3 Pd   -0.00203    0.05510   -0.04790
  4 Pd    0.01402   -0.05114   -0.22802
  5 Pd   -0.01360    0.05133   -0.16328
  6 Pd   -0.09147   -0.00937   -0.03343
  7 Pd   -0.04911    0.02302    0.06006
  8 Pd    0.07232    0.05787   -0.00484
  9 Pd   -0.01979   -0.13260    0.00267
 10 Pd    0.05705    0.03738    0.05797
 11 Pd   -0.00879   -0.05837   -0.04907
 12 Pd   -0.10013    0.03033    0.00671
 13 Pd   -0.05117   -0.05729    0.05182
 14 Pd   -0.12696   -0.06995    0.02724
 15 Au    0.09739    0.23519   -0.10382
 16 Pd    0.14654   -0.01618    0.01277
 17 Pd    0.08450    0.01081   -0.14771
 18 Pd    0.01612    0.05001    0.29107
 19 Pd    0.08253   -0.05508    0.19781
 20 Pd   -0.02190    0.01668    0.12135
 21 Pd   -0.08810   -0.08839    0.12678
 22 Pd    0.06102    0.09628    0.06093
 23 Pd   -0.09925    0.00112   -0.17773
 24 Pd   -0.06428   -0.08277   -0.03227
 25 Pd    0.06980   -0.00911    0.00261
 26 Au   -0.00158    0.00901   -0.30846
 27 Pd   -0.22269   -0.05242   -0.10493
 28 Au    0.09654    0.05597    0.18064
 29 Au   -0.06387    0.09339    0.12106
 30 Pd   -0.01167    0.04932   -0.00450
 31 Au    0.06755   -0.15954   -0.05804
 32 Pd    0.01364    0.07716    0.02539
 33 Au   -0.11150   -0.14970   -0.14132
 34 Pd    0.23859    0.05606    0.16366
 35 Pd    0.01593   -0.02519    0.12835
 36 Pd   -0.05481    0.04037    0.01043
 37 Pd   -0.14418   -0.04677   -0.28248

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.316016    0.014475   10.170978    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.089603    2.198762   10.061046    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579421    4.000213   10.859263    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806433    1.855465   10.889425    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284565    3.640891   11.657749    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484020    1.482076   11.664616    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947983    3.295114   12.541232    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143269    1.116894   12.535837    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691916    2.884164   13.336241    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892531    0.778402   13.341647    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.415032    2.534476   14.176640    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.623615    0.392723   14.165116    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050237    2.224045   14.968794    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.240379    0.007030   15.002069    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765374    1.853137   15.798139    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.576482    3.992364   15.830990    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.527806    1.457831   16.637568    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.330566    3.639592   16.631871    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170068    1.116014   17.511649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983216    3.293628   17.493918    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887616    0.749039   18.293051    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675198    2.904121   18.280127    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.605172    0.387804   19.067907    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359018    2.566118   19.003509    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856978    4.387575   10.079329    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666539    6.583582   10.060055    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.402210    6.233597   10.773928    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032323    5.849035   11.666100    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.733459    5.492335   12.507899    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.518990    5.100497   13.323013    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.211675    4.752779   14.155613    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.619960    6.639757   15.008074    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.822991    4.385195   14.998171    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.428742    6.247382   15.825094    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.133827    5.875682   16.679177    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.751072    5.489308   17.481203    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486687    5.132586   18.285430    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.130749    4.743522   18.972986    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 05:30:17  -111.215690  -1.83
iter:   2 05:30:48  -127.675129  -1.56  -2.01
iter:   3 05:31:18  -110.557029  -2.09  -1.62
iter:   4 05:31:48  -109.143592  -2.66  -2.19
iter:   5 05:32:18  -109.042523  -3.35  -2.62
iter:   6 05:32:49  -109.065391c -3.70  -2.75
iter:   7 05:33:20  -109.001816c -4.05  -2.71
iter:   8 05:33:51  -108.996229c -4.41  -2.97
iter:   9 05:34:23  -108.990960c -4.33  -3.07
iter:  10 05:34:54  -108.992166c -4.89  -3.24
iter:  11 05:35:25  -108.990023c -5.15  -3.27
iter:  12 05:35:56  -108.989083c -4.73  -3.35
iter:  13 05:36:27  -108.991859c -5.30  -3.58
iter:  14 05:36:58  -108.988883c -5.67  -3.52
iter:  15 05:37:29  -108.988410c -5.48  -3.61
iter:  16 05:38:00  -108.988430c -5.85  -3.92
iter:  17 05:38:31  -108.988446c -6.32  -4.09c
iter:  18 05:39:12  -108.988561c -6.41  -4.16c
iter:  19 05:39:49  -108.988386c -6.76  -4.25c
iter:  20 05:40:20  -108.988551c -6.98  -4.35c
iter:  21 05:40:50  -108.988394c -7.10  -4.39c
iter:  22 05:41:21  -108.988457c -7.34  -4.49c
iter:  23 05:41:52  -108.988477c -7.44c -4.67c

Converged after 23 iterations.

Dipole moment: (2.696081, 2.861276, -0.282290) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -184.836737
Potential:      +20.895641
External:        +0.000000
XC:             +58.958998
Entropy (-ST):   -2.135904
Local:           -2.938427
--------------------------
Free energy:   -110.056429
Extrapolated:  -108.988477

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.55153    1.46338
  0   285     -0.54170    1.42390
  0   286     -0.50826    1.27774
  0   287     -0.49421    1.21174

  1   284     -0.53190    1.38289
  1   285     -0.51402    1.30411
  1   286     -0.46867    1.08710
  1   287     -0.44930    0.99045


Fermi level: -0.45121

No gap

Forces in eV/Ang:
  0 Pd    0.08057    0.00929    0.10851
  1 Au    0.07798   -0.03300   -0.03101
  2 Pd    0.02114    0.07542   -0.02283
  3 Pd   -0.02683    0.00570   -0.02455
  4 Pd   -0.09052    0.03584   -0.12415
  5 Pd   -0.03764    0.03481   -0.05959
  6 Pd    0.00867    0.01730   -0.02667
  7 Pd    0.02145   -0.03190    0.10456
  8 Pd    0.04019    0.09874    0.02093
  9 Pd    0.01726   -0.13174   -0.02673
 10 Pd   -0.06249    0.10844   -0.03257
 11 Pd   -0.08660   -0.04926   -0.08485
 12 Pd    0.02579   -0.09589    0.08619
 13 Pd    0.06054   -0.06184    0.03657
 14 Pd    0.00796   -0.03361    0.04849
 15 Au    0.00200    0.04342    0.01746
 16 Pd   -0.07833   -0.01196   -0.07882
 17 Pd    0.00307    0.06541   -0.20962
 18 Pd    0.14562   -0.01516    0.15343
 19 Pd    0.06582   -0.05530    0.09935
 20 Pd   -0.00247   -0.06938    0.05141
 21 Pd   -0.02779   -0.00858   -0.00677
 22 Pd    0.00148    0.00227   -0.00207
 23 Pd   -0.07964    0.05480   -0.00676
 24 Pd   -0.01331   -0.00466    0.02729
 25 Pd    0.05988   -0.01212    0.04918
 26 Au   -0.06428   -0.03969   -0.12225
 27 Pd   -0.09070   -0.05717    0.01203
 28 Au    0.00230    0.00208    0.03839
 29 Au    0.01827    0.05507   -0.11676
 30 Pd   -0.07296    0.07460   -0.02265
 31 Au   -0.00951   -0.04690    0.06181
 32 Pd    0.08180    0.01317    0.05253
 33 Au    0.00219   -0.02074   -0.00140
 34 Pd    0.06571    0.06481    0.04524
 35 Pd    0.10432   -0.02302    0.08793
 36 Pd   -0.08768    0.04565   -0.05747
 37 Pd   -0.08237   -0.00835   -0.05823

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.335972    0.019264   10.210300    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.105168    2.194459   10.054954    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580916    4.004571   10.848766    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805047    1.861545   10.885121    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273300    3.640747   11.626903    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478396    1.490877   11.645326    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942966    3.296894   12.539239    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139337    1.116066   12.553161    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699472    2.891179   13.337365    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893990    0.764897   13.337318    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.413348    2.545158   14.175485    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.617640    0.389035   14.152302    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047310    2.215965   14.978154    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.240840   -0.001628   15.011309    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.758866    1.850468   15.804519    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.577215    3.997517   15.835565    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.527787    1.454514   16.629543    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.341597    3.644754   16.601128    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189260    1.117974   17.551370    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996120    3.284108   17.521010    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885485    0.742665   18.308355    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666799    2.896316   18.285386    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.609823    0.394018   19.066936    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.341811    2.573928   18.985360    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.851544    4.383481   10.084056    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676817    6.579834   10.065355    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.396725    6.229263   10.730518    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.007474    5.837770   11.658276    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.730433    5.493406   12.514267    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.525766    5.105421   13.305974    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.207234    4.762494   14.150786    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.612782    6.637172   15.019196    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.826712    4.386930   15.008319    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.434268    6.244225   15.825194    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.158528    5.888237   16.698791    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.763125    5.484499   17.502934    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473668    5.140388   18.281871    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.108197    4.738010   18.940131    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 05:42:39  -109.989186  -1.95
iter:   2 05:43:10  -110.641772  -2.25  -2.21
iter:   3 05:43:41  -110.864857  -2.54  -2.16
iter:   4 05:44:12  -109.070958  -3.15  -2.09
iter:   5 05:44:42  -109.060633  -3.92  -2.88
iter:   6 05:45:13  -109.054284c -4.28  -2.95
iter:   7 05:45:44  -109.048531c -4.20  -3.04
iter:   8 05:46:15  -109.047984c -4.62  -3.24
iter:   9 05:46:46  -109.047905c -4.95  -3.34
iter:  10 05:47:17  -109.050620c -5.00  -3.40
iter:  11 05:47:48  -109.047258c -5.08  -3.21
iter:  12 05:48:19  -109.046389c -5.54  -3.62
iter:  13 05:48:50  -109.046357c -5.73  -3.73
iter:  14 05:49:20  -109.046125c -5.69  -3.86
iter:  15 05:49:51  -109.046030c -6.10  -4.03c
iter:  16 05:50:31  -109.046119c -6.38  -4.10c
iter:  17 05:51:16  -109.045723c -6.33  -4.15c
iter:  18 05:52:02  -109.045978c -6.67  -3.90
iter:  19 05:52:47  -109.045899c -7.06  -4.33c
iter:  20 05:53:33  -109.045874c -7.23  -4.50c
iter:  21 05:54:18  -109.045890c -7.38  -4.57c
iter:  22 05:55:16  -109.045927c -7.54c -4.67c

Converged after 22 iterations.

Dipole moment: (2.450003, 2.714188, -0.265534) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -186.797070
Potential:      +22.462635
External:        +0.000000
XC:             +59.278286
Entropy (-ST):   -2.115784
Local:           -2.931885
--------------------------
Free energy:   -110.103819
Extrapolated:  -109.045927

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56113    1.45750
  0   285     -0.55240    1.42230
  0   286     -0.52017    1.28151
  0   287     -0.50261    1.19883

  1   284     -0.54598    1.39556
  1   285     -0.52759    1.31533
  1   286     -0.47761    1.07639
  1   287     -0.45670    0.97199


Fermi level: -0.46230

No gap

Forces in eV/Ang:
  0 Pd    0.03903   -0.01288   -0.01813
  1 Au    0.01553   -0.04549    0.00788
  2 Pd   -0.02449    0.06400   -0.01599
  3 Pd    0.00264   -0.00820    0.01298
  4 Pd   -0.02927   -0.02361   -0.06467
  5 Pd   -0.03447   -0.01239    0.01961
  6 Pd    0.00441   -0.02033    0.04474
  7 Pd    0.02795    0.02179    0.08966
  8 Pd   -0.02746    0.05267    0.01850
  9 Pd    0.03345   -0.02044    0.00486
 10 Pd   -0.06583    0.03382   -0.07558
 11 Pd   -0.04801    0.01355   -0.08345
 12 Pd    0.07740   -0.05207    0.03956
 13 Pd    0.01180    0.01224    0.01646
 14 Pd    0.04501   -0.04043    0.00161
 15 Au   -0.00465   -0.00476   -0.01209
 16 Pd   -0.04478    0.00528   -0.09020
 17 Pd   -0.02456   -0.00052   -0.08522
 18 Pd    0.04059    0.03421    0.06308
 19 Pd   -0.01033    0.00522    0.01596
 20 Pd    0.04854   -0.06953    0.03514
 21 Pd    0.01128    0.01288   -0.02196
 22 Pd   -0.02119   -0.02970   -0.00556
 23 Pd   -0.03017    0.07022   -0.00182
 24 Pd    0.02142    0.04234    0.02604
 25 Pd    0.00457   -0.00018    0.02838
 26 Au   -0.00118   -0.00330   -0.05271
 27 Pd   -0.01658   -0.01165    0.05779
 28 Au   -0.03047   -0.02470    0.00197
 29 Au   -0.01670    0.04995   -0.07099
 30 Pd    0.01046    0.00274   -0.02955
 31 Au    0.05416   -0.04017    0.05224
 32 Pd    0.01535   -0.05460    0.05253
 33 Au   -0.01259    0.02449   -0.00883
 34 Pd    0.00870    0.03733   -0.02403
 35 Pd    0.05697   -0.02347    0.06950
 36 Pd   -0.04222    0.01680   -0.04287
 37 Pd   -0.04521   -0.00271    0.04294

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.349821    0.019958   10.226643    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.113339    2.187065   10.053868    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577435    4.012742   10.841067    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805690    1.863791   10.885259    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266748    3.635611   11.604523    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471892    1.492840   11.638958    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939940    3.294247   12.545261    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140022    1.120078   12.571434    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698598    2.898978   13.339737    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898679    0.758919   13.336745    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405967    2.551729   14.165877    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610939    0.390445   14.136625    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054966    2.208211   14.985459    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.240076   -0.002550   15.017508    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.760543    1.844132   15.806478    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.577572    3.999616   15.834876    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525501    1.453838   16.615668    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.344474    3.645005   16.579736    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199728    1.124771   17.577570    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999593    3.281507   17.535262    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891132    0.732248   18.320336    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664361    2.893684   18.286248    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.609686    0.393732   19.066155    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.330756    2.585888   18.974463    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.851726    4.386861   10.088961    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681132    6.578217   10.070310    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.396086    6.228075   10.702513    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.993815    5.831956   11.661061    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.725142    5.490815   12.517757    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.525850    5.113646   13.292251    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.209047    4.765546   14.144892    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.617457    6.630779   15.029686    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.827833    4.380209   15.019284    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.434540    6.245716   15.823040    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.172064    5.898089   16.705257    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.773687    5.479337   17.521825    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463759    5.145445   18.276205    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.091969    4.734689   18.928952    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:56:29  -109.322128  -2.32
iter:   2 05:57:15  -109.206990  -2.86  -2.51
iter:   3 05:58:01  -109.172025c -3.46  -2.68
iter:   4 05:58:49  -109.148059c -3.77  -2.64
iter:   5 05:59:36  -109.073315c -4.32  -2.72
iter:   6 06:00:23  -109.070663c -4.59  -3.16
iter:   7 06:01:09  -109.068717c -4.60  -3.27
iter:   8 06:01:55  -109.068385c -4.91  -3.46
iter:   9 06:02:37  -109.068012c -5.31  -3.58
iter:  10 06:03:12  -109.068429c -5.33  -3.69
iter:  11 06:03:46  -109.067429c -5.71  -3.75
iter:  12 06:04:21  -109.068037c -5.81  -3.69
iter:  13 06:04:56  -109.067571c -6.07  -3.96
iter:  14 06:05:30  -109.067518c -6.17  -4.20c
iter:  15 06:06:06  -109.067537c -6.49  -4.35c
iter:  16 06:06:41  -109.067525c -6.98  -4.40c
iter:  17 06:07:16  -109.067607c -7.11  -4.48c
iter:  18 06:07:52  -109.067421c -7.22  -4.52c
iter:  19 06:08:27  -109.067558c -7.43c -4.49c

Converged after 19 iterations.

Dipole moment: (2.167282, 2.654105, -0.259644) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -187.840740
Potential:      +23.309811
External:        +0.000000
XC:             +59.445652
Entropy (-ST):   -2.104780
Local:           -2.929891
--------------------------
Free energy:   -110.119948
Extrapolated:  -109.067558

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56781    1.45671
  0   285     -0.55841    1.41872
  0   286     -0.52484    1.27129
  0   287     -0.50717    1.18769

  1   284     -0.55483    1.40383
  1   285     -0.53631    1.32357
  1   286     -0.48298    1.06888
  1   287     -0.46248    0.96646


Fermi level: -0.46919

No gap

Forces in eV/Ang:
  0 Pd   -0.00840   -0.01038   -0.02221
  1 Au    0.00630   -0.01654    0.03106
  2 Pd   -0.01958    0.01650    0.00213
  3 Pd    0.00025    0.00562    0.02075
  4 Pd   -0.00665   -0.02329   -0.01549
  5 Pd    0.00114   -0.01723    0.02745
  6 Pd    0.00206   -0.02435    0.01970
  7 Pd    0.01193    0.00085    0.01448
  8 Pd   -0.04280    0.02909   -0.00210
  9 Pd    0.00680    0.01667    0.00902
 10 Pd   -0.01351    0.01706   -0.06523
 11 Pd   -0.00331    0.01197   -0.03474
 12 Pd    0.02834   -0.03495    0.03698
 13 Pd    0.02706    0.02931    0.01283
 14 Pd    0.04561   -0.01595    0.00568
 15 Au   -0.00169   -0.02859   -0.02339
 16 Pd   -0.00957    0.00919   -0.02935
 17 Pd   -0.01450   -0.00576   -0.00021
 18 Pd   -0.00337    0.02089   -0.00836
 19 Pd   -0.03730    0.01836   -0.01995
 20 Pd    0.03366   -0.00423    0.01029
 21 Pd    0.01743   -0.00052   -0.03004
 22 Pd    0.00285   -0.01921   -0.02383
 23 Pd   -0.01034    0.03018   -0.01564
 24 Pd   -0.00008    0.01744    0.02179
 25 Pd   -0.01798    0.02165    0.01991
 26 Au    0.03264   -0.01193   -0.01527
 27 Pd    0.03863    0.01698    0.03429
 28 Au   -0.04434    0.00651    0.02981
 29 Au    0.01227    0.00667   -0.04343
 30 Pd   -0.00245   -0.02212   -0.00932
 31 Au   -0.01562   -0.01847    0.03174
 32 Pd   -0.00734   -0.01837    0.04297
 33 Au    0.04165    0.00181   -0.03145
 34 Pd   -0.03196    0.00402   -0.03040
 35 Pd   -0.02376    0.00080    0.02096
 36 Pd    0.01574   -0.01678   -0.01793
 37 Pd   -0.01106    0.00630    0.03646

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.351895    0.019022   10.228270    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.116240    2.183706   10.057272    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574576    4.016346   10.839521    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805646    1.865062   10.887449    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264529    3.631889   11.597394    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470721    1.491410   11.640317    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939339    3.290867   12.548317    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141569    1.120766   12.576959    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693778    2.904751   13.339980    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900269    0.758498   13.337674    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402987    2.555683   14.156448    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608852    0.391507   14.129163    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059379    2.202312   14.991641    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.243394    0.000277   15.020453    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765857    1.840519   15.807864    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.578005    3.998092   15.831300    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524224    1.454745   16.609451    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.343420    3.644778   16.574451    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201776    1.128583   17.582797    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996286    3.282807   17.536440    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896086    0.729723   18.324308    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665559    2.892794   18.283299    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.610262    0.391770   19.063497    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.326899    2.591788   18.970107    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.851405    4.389130   10.092327    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680269    6.580537   10.073820    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.399596    6.226287   10.694342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.994869    5.832598   11.665381    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.719533    5.491497   12.523181    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.526933    5.116689   13.284944    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.208537    4.763974   14.142699    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.616864    6.626208   15.035139    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.827742    4.377363   15.026639    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.438857    6.245213   15.817987    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.171707    5.900728   16.703436    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.773139    5.478371   17.528405    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463361    5.144632   18.272786    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.087012    4.734704   18.930267    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 06:09:21  -109.091774  -3.14
iter:   2 06:09:56  -109.630229  -3.45  -2.98
iter:   3 06:10:35  -109.073740  -3.78  -2.33
iter:   4 06:11:26  -109.073675  -4.76  -3.48
iter:   5 06:12:20  -109.073365c -5.27  -3.54
iter:   6 06:13:13  -109.073527c -5.41  -3.62
iter:   7 06:14:06  -109.073240c -5.51  -3.76
iter:   8 06:15:07  -109.073461c -5.86  -3.96
iter:   9 06:15:59  -109.072828c -6.08  -3.97
iter:  10 06:16:50  -109.073051c -6.36  -4.15c
iter:  11 06:17:42  -109.072859c -6.46  -4.24c
iter:  12 06:18:34  -109.072833c -6.83  -4.47c
iter:  13 06:19:28  -109.072868c -7.13  -4.54c
iter:  14 06:20:21  -109.072877c -7.22  -4.65c
iter:  15 06:21:14  -109.072883c -7.45c -4.76c

Converged after 15 iterations.

Dipole moment: (2.377353, 2.590250, -0.252994) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -187.656619
Potential:      +23.147574
External:        +0.000000
XC:             +59.416391
Entropy (-ST):   -2.104465
Local:           -2.927996
--------------------------
Free energy:   -110.125115
Extrapolated:  -109.072883

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56893    1.45640
  0   285     -0.55948    1.41818
  0   286     -0.52398    1.26178
  0   287     -0.50720    1.18204

  1   284     -0.55567    1.40234
  1   285     -0.53842    1.32767
  1   286     -0.48396    1.06782
  1   287     -0.46347    0.96546


Fermi level: -0.47038

No gap

Forces in eV/Ang:
  0 Pd   -0.02358   -0.00291   -0.00996
  1 Au    0.00048   -0.00061    0.02193
  2 Pd   -0.01222    0.00170    0.00745
  3 Pd    0.01032   -0.00224    0.01803
  4 Pd    0.00741   -0.00397   -0.01020
  5 Pd    0.00054   -0.00405    0.00925
  6 Pd   -0.00581   -0.00675    0.01970
  7 Pd    0.00286   -0.00382   -0.01562
  8 Pd   -0.02486    0.00409   -0.00666
  9 Pd    0.00110    0.01076    0.01110
 10 Pd    0.00744   -0.00477   -0.02479
 11 Pd    0.02019    0.01748   -0.01078
 12 Pd    0.00254   -0.00144    0.01212
 13 Pd   -0.01385    0.02214    0.00733
 14 Pd    0.01283   -0.01156    0.00122
 15 Au    0.00267   -0.00725   -0.01349
 16 Pd    0.01197    0.01070   -0.01223
 17 Pd   -0.00740   -0.00643    0.01565
 18 Pd   -0.01118    0.00249   -0.00641
 19 Pd   -0.01412    0.00614   -0.00868
 20 Pd    0.01065    0.00833   -0.00749
 21 Pd   -0.00232    0.00377   -0.02294
 22 Pd    0.00634   -0.00273   -0.02394
 23 Pd   -0.00174   -0.00057   -0.00978
 24 Pd   -0.00424    0.00435    0.02126
 25 Pd   -0.00098    0.00677    0.02736
 26 Au    0.02179   -0.00928   -0.01303
 27 Pd    0.02664    0.00849    0.01613
 28 Au   -0.01622    0.00499    0.01746
 29 Au    0.00215    0.00152   -0.02997
 30 Pd    0.01987   -0.02260   -0.01167
 31 Au    0.00645   -0.00631    0.03285
 32 Pd   -0.02229   -0.01347    0.02049
 33 Au    0.01620   -0.00577   -0.02283
 34 Pd   -0.02484   -0.00669   -0.01252
 35 Pd   -0.02302    0.00687    0.00955
 36 Pd    0.00672   -0.00698   -0.02434
 37 Pd    0.00888    0.00764    0.01750

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.612    18.612   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     81.590    81.590   1.5% ||
Hamiltonian:                                16.497     0.075   0.0% |
 Atomic:                                     6.130     5.155   0.1% |
  XC Correction:                             0.975     0.975   0.0% |
 Calculate atomic Hamiltonians:              5.876     5.876   0.1% |
 Communicate:                                0.653     0.653   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.043     0.043   0.0% |
 XC 3D grid:                                 3.720     3.720   0.1% |
LCAO initialization:                        61.817     0.386   0.0% |
 LCAO eigensolver:                           4.396     0.002   0.0% |
  Calculate projections:                     0.024     0.024   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.354     0.354   0.0% |
  Orbital Layouts:                           0.292     0.292   0.0% |
  Potential matrix:                          3.656     3.656   0.1% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                              55.825    55.825   1.0% |
 Set positions (LCAO WFS):                   1.210     0.278   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.629     0.629   0.0% |
  ST tci:                                    0.237     0.237   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.682     0.682   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                5265.028   218.934   4.0% |-|
 Davidson:                                4356.487   889.009  16.2% |-----|
  Apply H:                                 446.758   436.766   8.0% |--|
   HMM T:                                    9.992     9.992   0.2% |
  Subspace diag:                           756.048     0.039   0.0% |
   calc_h_matrix:                          549.325   114.370   2.1% ||
    Apply H:                               434.954   424.662   7.8% |--|
     HMM T:                                 10.292    10.292   0.2% |
   diagonalize:                             16.860    16.860   0.3% |
   rotate_psi:                             189.824   189.824   3.5% ||
  calc. matrices:                         1561.637   699.177  12.8% |----|
   Apply H:                                862.460   842.741  15.4% |-----|
    HMM T:                                  19.719    19.719   0.4% |
  diagonalize:                             349.173   349.173   6.4% |--|
  rotate_psi:                              353.863   353.863   6.5% |--|
 Density:                                  406.308     0.007   0.0% |
  Atomic density matrices:                   4.283     4.283   0.1% |
  Mix:                                     171.405   171.405   3.1% ||
  Multipole moments:                         0.106     0.106   0.0% |
  Pseudo density:                          230.506   230.499   4.2% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              267.853     1.652   0.0% |
  Atomic:                                   51.016    28.241   0.5% |
   XC Correction:                           22.775    22.775   0.4% |
  Calculate atomic Hamiltonians:           127.908   127.908   2.3% ||
  Communicate:                               1.386     1.386   0.0% |
  Poisson:                                   0.969     0.969   0.0% |
  XC 3D grid:                               84.922    84.922   1.6% ||
 Orthonormalize:                            15.446     0.003   0.0% |
  calc_s_matrix:                             2.378     2.378   0.0% |
  inverse-cholesky:                          0.256     0.256   0.0% |
  projections:                               8.715     8.715   0.2% |
  rotate_psi_s:                              4.094     4.094   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.827    30.827   0.6% |
-------------------------------------------------------------------
Total:                                              5475.085 100.0%

Memory usage: 895.42 MiB
Date: Sat Mar 25 06:21:33 2023
