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

User:   lacmarco@node494.cluster
Date:   Mon Mar 27 07:00:18 2023
Arch:   x86_64
Pid:    42953
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: -8007837.612181

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: 174.29 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 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: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:02:35  -145.604930
iter:   2 07:03:38  -136.279005  -1.32  -1.21
iter:   3 07:04:32  -131.974593  -1.55  -1.27
iter:   4 07:05:24  -163.514982  -0.62  -1.30
iter:   5 07:06:16  -121.574654  -1.01  -1.31
iter:   6 07:07:07  -116.347092  -1.72  -1.77
iter:   7 07:08:00  -116.478286  -2.23  -1.78
iter:   8 07:08:50  -113.677400  -2.12  -1.83
iter:   9 07:09:42  -112.779002  -2.62  -1.92
iter:  10 07:10:36  -112.762097  -2.38  -2.00
iter:  11 07:11:30  -112.555823c -2.88  -2.13
iter:  12 07:12:26  -112.537115c -3.35  -2.22
iter:  13 07:13:19  -112.528539c -3.24  -2.26
iter:  14 07:14:14  -112.290700c -2.81  -2.31
iter:  15 07:15:08  -112.363128c -3.31  -2.52
iter:  16 07:16:04  -112.246536c -3.77  -2.53
iter:  17 07:17:01  -112.225484c -3.84  -2.67
iter:  18 07:17:55  -112.223672c -3.91  -2.82
iter:  19 07:18:48  -112.227143c -4.44  -2.92
iter:  20 07:19:48  -112.219852c -4.95  -2.93
iter:  21 07:20:42  -112.220322c -4.67  -3.06
iter:  22 07:21:35  -112.219551c -4.73  -3.22
iter:  23 07:22:31  -112.218694c -5.39  -3.34
iter:  24 07:23:23  -112.218338c -5.77  -3.51
iter:  25 07:24:17  -112.220541c -5.55  -3.58
iter:  26 07:25:11  -112.217735c -5.50  -3.41
iter:  27 07:26:05  -112.217495c -6.04  -3.81
iter:  28 07:27:00  -112.217486c -6.61  -4.03c
iter:  29 07:27:56  -112.217443c -6.76  -4.09c
iter:  30 07:28:51  -112.217422c -6.80  -4.17c
iter:  31 07:29:43  -112.217468c -6.71  -4.32c
iter:  32 07:30:39  -112.217421c -7.32  -4.20c
iter:  33 07:31:49  -112.217412c -7.63c -4.34c

Converged after 33 iterations.

Dipole moment: (-1.850338, -0.188488, 0.015265) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -182.813829
Potential:      +14.564985
External:        +0.000000
XC:             +60.192962
Entropy (-ST):   -2.245562
Local:           -3.038749
--------------------------
Free energy:   -113.340192
Extrapolated:  -112.217412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.37459    1.43000
  0   293     -0.34736    1.31288
  0   294     -0.33505    1.25635
  0   295     -0.30675    1.12011

  1   292     -0.34175    1.28737
  1   293     -0.33394    1.25117
  1   294     -0.31134    1.14267
  1   295     -0.29657    1.06969


Fermi level: -0.28261

No gap

Forces in eV/Ang:
  0 Pd    0.18030    0.13981    0.40929
  1 Pd    0.06367    0.06657    0.40207
  2 Pd    0.07771   -0.05848    0.15063
  3 Pd    0.09116    0.18481    0.11298
  4 Pd   -0.21352   -0.19591   -0.33297
  5 Pd   -0.12671    0.16574   -0.25722
  6 Pd    0.07241   -0.20154   -0.11447
  7 Pd   -0.04191    0.28963   -0.13369
  8 Pd    0.08966    0.06295   -0.13078
  9 Pd    0.04929    0.01512    0.04857
 10 Pd   -0.14346    0.05600    0.03632
 11 Pd   -0.21995    0.17303   -0.05337
 12 Pd   -0.04128   -0.02650   -0.04636
 13 Au    0.24206    0.29798    0.22666
 14 Au   -0.04329    0.02509   -0.47662
 15 Pd    0.13591    0.21237   -0.20765
 16 Pd    0.24630    0.00850    0.00980
 17 Pd    0.07405   -0.06151    0.18272
 18 Pd    0.04675    0.16213    0.35465
 19 Pd   -0.25409    0.25269    0.28245
 20 Au   -0.28337   -0.16638    0.65449
 21 Au    0.08554    0.29831    0.59866
 22 Pd    0.22256   -0.15972    0.02129
 23 Pd    0.13219   -0.03175   -0.22794
 24 Pd   -0.00291   -0.15876    0.16503
 25 Au    0.10787   -0.09523   -0.39644
 26 Pd   -0.07754    0.02219    0.00434
 27 Au   -0.22189   -0.15087   -0.86723
 28 Pd    0.21441   -0.21426    0.11084
 29 Pd   -0.14553   -0.03509   -0.02364
 30 Au   -0.21061   -0.25528    0.23805
 31 Pd   -0.01991   -0.24873   -0.18316
 32 Pd    0.14033   -0.03625   -0.00319
 33 Pd    0.03448   -0.20982   -0.01348
 34 Pd    0.09259   -0.01913    0.37823
 35 Pd   -0.09090    0.04748    0.22050
 36 Pd    0.14714   -0.10807   -0.04633
 37 Pd   -0.13197    0.01719   -0.47066
 38 Pd   -0.27213   -0.06504   -0.59845

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297679    0.013981   10.109943    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080849    2.204869   10.109221    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595171    4.024207   10.903302    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801683    1.850324   10.899537    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258297    3.644096   11.674168    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472146    1.482048   11.681742    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.979139    3.277164   12.515242    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172874    1.128069   12.513320    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698950    2.937245   13.332837    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900080    0.734249   13.350772    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367886    2.570181   14.168772    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.565405    0.383672   14.159804    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070354    2.195562   14.979729    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.303854    0.029798   15.007031    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788238    1.834352   15.755929    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600991    4.051292   15.782826    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509446    1.466325   16.623796    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287054    3.657536   16.641088    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181740    1.115319   17.477507    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.946489    3.322587   17.470286    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.866814    0.716100   18.326715    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.698538    2.960780   18.321132    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.609656    0.350396   19.082620    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395451    2.561405   19.057697    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869023    4.380548   10.085517    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.674934    6.585113   10.029370    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.374478    6.230486   10.888673    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.052293    5.846812   11.620741    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.788171    5.474104   12.537774    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.470264    5.125652   13.343551    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.156005    4.737265   14.188945    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662155    6.569763   14.966049    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883347    4.392799   14.984047    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385680    6.207285   15.802243    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083741    5.859985   16.660639    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.757640    5.500278   17.464091    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.499530    5.118354   18.256634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.163868    4.764512   19.033426    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.944684    6.954501   19.020646    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:33:12  -117.078444  -1.42
iter:   2 07:34:06  -115.482146  -1.74  -1.88
iter:   3 07:35:00  -113.878758  -2.35  -1.99
iter:   4 07:35:56  -114.536872  -2.65  -2.09
iter:   5 07:36:51  -112.699253  -3.06  -2.02
iter:   6 07:37:43  -112.600917  -3.00  -2.52
iter:   7 07:38:38  -112.540332c -3.65  -2.60
iter:   8 07:39:34  -112.523180c -3.63  -2.78
iter:   9 07:40:36  -112.520125c -4.21  -2.94
iter:  10 07:41:33  -112.526959c -4.65  -3.02
iter:  11 07:42:43  -112.524111c -4.64  -2.97
iter:  12 07:43:45  -112.515481c -4.48  -3.02
iter:  13 07:44:41  -112.515578c -4.90  -3.25
iter:  14 07:45:36  -112.515363c -5.28  -3.34
iter:  15 07:46:32  -112.514362c -5.14  -3.48
iter:  16 07:47:33  -112.515589c -5.50  -3.66
iter:  17 07:48:30  -112.514407c -5.54  -3.53
iter:  18 07:49:22  -112.514005c -6.12  -3.69
iter:  19 07:50:16  -112.513894c -6.34  -3.88
iter:  20 07:51:09  -112.513812c -6.39  -3.95
iter:  21 07:52:03  -112.513736c -6.36  -4.04c
iter:  22 07:53:06  -112.513745c -6.76  -4.16c
iter:  23 07:54:00  -112.513725c -6.98  -4.16c
iter:  24 07:54:58  -112.513717c -7.27  -4.15c
iter:  25 07:55:54  -112.513713c -7.07  -4.29c
iter:  26 07:56:55  -112.513738c -7.20  -4.33c
iter:  27 07:57:55  -112.513751c -7.38  -4.48c
iter:  28 07:58:49  -112.513763c -7.66c -4.59c

Converged after 28 iterations.

Dipole moment: (-3.628082, -1.876310, 0.211066) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -190.616024
Potential:      +21.408936
External:        +0.000000
XC:             +60.800572
Entropy (-ST):   -2.244670
Local:           -2.984912
--------------------------
Free energy:   -113.636098
Extrapolated:  -112.513763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.38277    1.41964
  0   293     -0.36063    1.32440
  0   294     -0.35019    1.27692
  0   295     -0.31444    1.10522

  1   292     -0.35294    1.28958
  1   293     -0.34309    1.24381
  1   294     -0.31963    1.13078
  1   295     -0.29898    1.02830


Fermi level: -0.29332

No gap

Forces in eV/Ang:
  0 Pd    0.19436    0.17154    0.12552
  1 Pd    0.07664    0.04431    0.17732
  2 Pd    0.03790    0.03266   -0.01522
  3 Pd    0.05763    0.02765    0.04200
  4 Pd   -0.11441   -0.01211   -0.15313
  5 Pd   -0.08134    0.03429   -0.14989
  6 Pd   -0.04829    0.07998    0.08883
  7 Pd   -0.05565   -0.03495    0.09035
  8 Pd    0.06066    0.02877   -0.08219
  9 Pd   -0.10826   -0.08501   -0.16801
 10 Pd   -0.09720   -0.02705   -0.03350
 11 Pd    0.15642   -0.10625   -0.08160
 12 Pd    0.03847    0.00867    0.05376
 13 Au   -0.10708   -0.15436   -0.14406
 14 Au   -0.01504    0.03989    0.36475
 15 Pd   -0.00500   -0.03026    0.06524
 16 Pd   -0.09944    0.03681    0.03540
 17 Pd    0.02223   -0.08980   -0.00749
 18 Pd    0.21092    0.09894    0.15295
 19 Pd    0.11123   -0.05268    0.14589
 20 Au    0.03739    0.08170    0.18998
 21 Au   -0.10955   -0.03841    0.12710
 22 Pd   -0.05830    0.03614   -0.06181
 23 Pd    0.05891    0.00152   -0.06829
 24 Pd    0.10849   -0.08322    0.07089
 25 Au    0.10097   -0.08339   -0.14032
 26 Pd   -0.12383    0.02756   -0.01004
 27 Au   -0.18081   -0.13313   -0.02537
 28 Pd   -0.09936    0.03769   -0.07473
 29 Pd    0.07238    0.01539   -0.08202
 30 Au    0.13224    0.12262   -0.15751
 31 Pd    0.06576    0.01815    0.10914
 32 Pd   -0.07156    0.01920    0.02802
 33 Pd   -0.03040    0.11422    0.04799
 34 Pd    0.07376   -0.01608   -0.14973
 35 Pd    0.02616   -0.05499    0.10466
 36 Pd    0.03671   -0.03708   -0.03808
 37 Pd   -0.11785   -0.02137   -0.12932
 38 Pd   -0.13843   -0.01868   -0.23429

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.322758    0.035665   10.132962    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090565    2.211180   10.137636    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601053    4.026353   10.905176    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809997    1.857600   10.906681    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241033    3.638230   11.649961    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460456    1.489592   11.659648    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975639    3.281060   12.522117    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165919    1.131063   12.519911    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707555    2.941802   13.320961    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889599    0.725470   13.333856    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.354103    2.568580   14.166019    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577084    0.376290   14.149794    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073524    2.195876   14.984424    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.297992    0.020160   14.996837    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.785614    1.839222   15.784005    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603620    4.052989   15.784995    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504503    1.470477   16.627827    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291168    3.646456   16.644540    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205486    1.129725   17.502200    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.952518    3.322815   17.492538    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.864228    0.720999   18.362371    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.688763    2.963604   18.348732    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.608579    0.350557   19.076476    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.404859    2.560828   19.045051    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880610    4.367910   10.096976    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.688293    6.573937   10.005060    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.359370    6.233964   10.887695    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.027701    5.828997   11.597811    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.782493    5.473160   12.532328    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.474648    5.126488   13.334190    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.165303    4.744488   14.177572    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668756    6.565917   14.973505    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.878930    4.394017   14.986982    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.383218    6.214666   15.807084    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093821    5.857812   16.653367    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.758333    5.495478   17.480471    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.506902    5.111853   18.251464    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.148135    4.762617   19.008568    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.923474    6.950979   18.981537    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:00:18  -114.032521  -1.97
iter:   2 08:01:12  -115.445363  -2.05  -2.13
iter:   3 08:02:07  -115.170762  -2.39  -2.06
iter:   4 08:03:00  -112.675741  -3.05  -2.04
iter:   5 08:03:55  -112.633158  -3.69  -2.79
iter:   6 08:04:48  -112.620408c -4.20  -2.88
iter:   7 08:05:42  -112.618562c -4.34  -3.00
iter:   8 08:06:39  -112.613808c -4.44  -3.08
iter:   9 08:07:35  -112.611625c -4.74  -3.20
iter:  10 08:08:31  -112.611861c -5.14  -3.36
iter:  11 08:09:26  -112.615182c -5.29  -3.42
iter:  12 08:10:19  -112.610796c -5.29  -3.28
iter:  13 08:11:14  -112.610764c -5.34  -3.61
iter:  14 08:12:08  -112.610981c -5.75  -3.75
iter:  15 08:13:06  -112.610661c -6.16  -3.81
iter:  16 08:14:03  -112.610588c -5.93  -3.88
iter:  17 08:15:00  -112.610905c -6.01  -4.05c
iter:  18 08:15:56  -112.610420c -6.46  -3.78
iter:  19 08:16:53  -112.610390c -6.95  -4.23c
iter:  20 08:17:51  -112.610364c -6.83  -4.32c
iter:  21 08:18:47  -112.610321c -6.92  -4.45c
iter:  22 08:19:43  -112.610339c -7.37  -4.46c
iter:  23 08:20:39  -112.610339c -7.68c -4.64c

Converged after 23 iterations.

Dipole moment: (-4.581434, -2.083081, 0.235801) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.105247
Potential:      +21.695355
External:        +0.000000
XC:             +60.923251
Entropy (-ST):   -2.232168
Local:           -3.007614
--------------------------
Free energy:   -113.726423
Extrapolated:  -112.610339

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.39326    1.42594
  0   293     -0.37150    1.33291
  0   294     -0.35925    1.27741
  0   295     -0.32443    1.11032

  1   292     -0.36330    1.29596
  1   293     -0.35164    1.24190
  1   294     -0.32157    1.09618
  1   295     -0.30538    1.01553


Fermi level: -0.30228

No gap

Forces in eV/Ang:
  0 Pd    0.13237    0.11230    0.04573
  1 Pd    0.08530    0.02561    0.07613
  2 Pd   -0.00454    0.05076   -0.08990
  3 Pd    0.00289   -0.02677   -0.00314
  4 Pd   -0.04893   -0.00731   -0.05411
  5 Pd   -0.00725   -0.06501   -0.08597
  6 Pd   -0.03478    0.06412    0.13266
  7 Pd   -0.05506   -0.07767    0.13164
  8 Pd   -0.05185   -0.04179    0.09842
  9 Pd   -0.03342    0.01296    0.01835
 10 Pd    0.02612    0.00378   -0.02494
 11 Pd    0.00014   -0.00111   -0.02487
 12 Pd    0.00329   -0.02574    0.05042
 13 Au   -0.00762   -0.02013   -0.04155
 14 Au    0.01495   -0.00963    0.11259
 15 Pd   -0.04139   -0.06036    0.06382
 16 Pd   -0.04478   -0.00470   -0.00806
 17 Pd    0.03718   -0.02368   -0.19608
 18 Pd    0.13251    0.00065   -0.06425
 19 Pd    0.11428   -0.03315    0.09053
 20 Au    0.06299    0.02693    0.14094
 21 Au   -0.03514   -0.03182    0.09206
 22 Pd   -0.10556    0.06105   -0.04857
 23 Pd   -0.02431    0.00844    0.00843
 24 Pd    0.08872    0.00129    0.02092
 25 Au    0.04979   -0.04411   -0.08766
 26 Pd   -0.06154    0.03062   -0.05117
 27 Au   -0.08426   -0.06105   -0.02770
 28 Pd   -0.09494    0.08001   -0.05860
 29 Pd    0.07210    0.03341    0.00428
 30 Au   -0.02016    0.00528   -0.08557
 31 Pd    0.01357    0.06298    0.08946
 32 Pd    0.00736   -0.02163    0.03743
 33 Pd    0.00628    0.06198   -0.00876
 34 Pd    0.01336   -0.02296   -0.26428
 35 Pd    0.06999   -0.03985    0.04220
 36 Pd   -0.05089   -0.01819   -0.02841
 37 Pd   -0.05459   -0.00026   -0.00976
 38 Pd   -0.06951   -0.01010   -0.02817

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.358249    0.065780   10.157262    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109545    2.219218   10.169198    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604330    4.034474   10.894232    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815812    1.859646   10.911306    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.221890    3.631374   11.624895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451804    1.485508   11.631731    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969566    3.290022   12.544515    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153325    1.124611   12.541731    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704928    2.938396   13.328684    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880019    0.723465   13.329244    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.349408    2.569216   14.161318    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579539    0.375076   14.140275    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074969    2.191614   14.993904    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.297508    0.016710   14.988722    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.786046    1.840442   15.808228    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600412    4.047483   15.792984    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498716    1.471877   16.628663    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300060    3.636484   16.618226    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.238395    1.139180   17.509311    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.969587    3.321444   17.521613    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.868673    0.725145   18.411275    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.679787    2.964368   18.385273    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594810    0.357842   19.066217    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.407551    2.561404   19.036902    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900054    4.359664   10.108217    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.704130    6.560230    9.973765    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.341291    6.240762   10.879283    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.999359    5.808608   11.569663    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.768037    5.482076   12.522151    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.485915    5.131603   13.329978    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.163567    4.745072   14.162169    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673783    6.570259   14.988424    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879997    4.390693   14.994211    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.383513    6.224858   15.807861    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102150    5.852888   16.614058    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.768281    5.487616   17.498237    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.504671    5.104276   18.243838    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.130043    4.761909   18.988105    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.898340    6.946741   18.949417    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:22:00  -113.078385  -1.90
iter:   2 08:22:55  -114.130186  -2.53  -2.43
iter:   3 08:23:51  -113.192920  -2.83  -2.16
iter:   4 08:24:46  -112.716884  -3.41  -2.35
iter:   5 08:25:53  -112.694032  -3.87  -2.80
iter:   6 08:26:50  -112.688665c -4.18  -2.96
iter:   7 08:27:45  -112.684388c -4.15  -3.01
iter:   8 08:28:42  -112.682990c -4.62  -3.18
iter:   9 08:29:47  -112.682509c -4.87  -3.26
iter:  10 08:30:48  -112.693029c -4.81  -3.37
iter:  11 08:31:42  -112.680064c -4.97  -3.11
iter:  12 08:32:41  -112.679847c -5.48  -3.60
iter:  13 08:33:39  -112.679781c -5.77  -3.71
iter:  14 08:34:33  -112.679556c -5.76  -3.81
iter:  15 08:35:29  -112.679642c -5.96  -3.95
iter:  16 08:36:23  -112.679511c -6.16  -4.09c
iter:  17 08:37:16  -112.679582c -6.47  -4.07c
iter:  18 08:38:07  -112.679459c -6.73  -4.00c
iter:  19 08:39:04  -112.679470c -6.76  -4.22c
iter:  20 08:40:04  -112.679475c -6.88  -4.34c
iter:  21 08:41:01  -112.679554c -7.15  -4.51c
iter:  22 08:41:55  -112.679515c -7.55c -4.56c

Converged after 22 iterations.

Dipole moment: (-5.211897, -2.816555, 0.321797) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -192.679904
Potential:      +22.913516
External:        +0.000000
XC:             +61.180167
Entropy (-ST):   -2.210456
Local:           -2.988066
--------------------------
Free energy:   -113.784743
Extrapolated:  -112.679515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41038    1.44319
  0   293     -0.38768    1.34756
  0   294     -0.37239    1.27867
  0   295     -0.33847    1.11610

  1   292     -0.37602    1.29533
  1   293     -0.36582    1.24808
  1   294     -0.32661    1.05728
  1   295     -0.31781    1.01333


Fermi level: -0.31514

No gap

Forces in eV/Ang:
  0 Pd    0.04218    0.02911   -0.03322
  1 Pd    0.07179    0.01028    0.03179
  2 Pd   -0.04051   -0.00921   -0.01850
  3 Pd   -0.02970   -0.02585    0.00971
  4 Pd    0.00430   -0.03445    0.01876
  5 Pd    0.01711   -0.05115    0.01764
  6 Pd    0.00228    0.00705    0.06957
  7 Pd    0.00640   -0.02329    0.05092
  8 Pd   -0.03717    0.01985    0.05468
  9 Pd   -0.01532    0.03185    0.07951
 10 Pd    0.01399   -0.00461   -0.04274
 11 Pd   -0.03811    0.04557   -0.00506
 12 Pd    0.03611   -0.00491    0.02703
 13 Au   -0.00527    0.01145    0.00974
 14 Au   -0.00526   -0.03750    0.01796
 15 Pd   -0.01232   -0.03041    0.02076
 16 Pd    0.03876   -0.00452   -0.01702
 17 Pd    0.01401    0.02444   -0.08181
 18 Pd   -0.01495   -0.05490   -0.09041
 19 Pd    0.03213    0.02927    0.02712
 20 Au    0.02386   -0.01099    0.07209
 21 Au    0.02978   -0.01156    0.05772
 22 Pd   -0.03368   -0.00475   -0.02114
 23 Pd   -0.03047    0.00606   -0.02211
 24 Pd    0.02531    0.05245   -0.00978
 25 Au    0.00800    0.03609   -0.01012
 26 Pd    0.01305    0.01653   -0.04907
 27 Au    0.00278   -0.00113   -0.02593
 28 Pd    0.01767    0.03568    0.01174
 29 Pd   -0.07556    0.00626    0.03504
 30 Au   -0.04421   -0.01252   -0.07633
 31 Pd    0.00263    0.00363    0.03507
 32 Pd    0.04514   -0.01176    0.02242
 33 Pd   -0.00539   -0.02182   -0.02451
 34 Pd   -0.01814   -0.01724   -0.06700
 35 Pd    0.02032    0.01928   -0.00561
 36 Pd   -0.04349   -0.02038   -0.02439
 37 Pd    0.00374    0.02833   -0.04373
 38 Pd   -0.02230   -0.01917    0.01117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.373184    0.077686   10.160772    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.123032    2.222813   10.182926    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600793    4.034825   10.890774    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.814448    1.858057   10.914526    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.216532    3.624980   11.619228    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450550    1.479950   11.625941    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968358    3.292876   12.557643    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151093    1.121370   12.552375    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701536    2.941312   13.334347    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874776    0.725525   13.335398    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.347893    2.568412   14.154762    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577313    0.379238   14.136428    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080327    2.190478   14.999498    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.295647    0.015831   14.986890    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.784937    1.836812   15.819172    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598925    4.043224   15.797105    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501867    1.472294   16.627404    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303819    3.636091   16.605007    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.245522    1.136299   17.503604    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977112    3.324989   17.533235    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.871793    0.725265   18.433817    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.680449    2.963550   18.402784    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588488    0.358263   19.060982    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.405875    2.562136   19.030588    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.908102    4.362739   10.110702    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.709845    6.560783    9.963594    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.337590    6.244435   10.871768    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.991157    5.802290   11.558198    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767215    5.487606   12.521207    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478755    5.133246   13.332031    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.159546    4.744964   14.148269    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.676062    6.570571   14.996300    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.884984    4.388995   14.998580    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382399    6.224907   15.805805    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102923    5.849631   16.598884    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772325    5.488061   17.503073    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.500297    5.099435   18.238739    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.125048    4.765023   18.975058    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.888060    6.943075   18.938982    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:43:19  -112.761105  -2.65
iter:   2 08:44:15  -113.569726  -3.13  -2.78
iter:   3 08:45:07  -112.710853  -3.49  -2.23
iter:   4 08:46:00  -112.701789  -4.29  -3.08
iter:   5 08:46:55  -112.698696c -4.70  -3.20
iter:   6 08:47:43  -112.697224c -4.89  -3.34
iter:   7 08:48:39  -112.696847c -4.95  -3.44
iter:   8 08:49:35  -112.697137c -5.29  -3.59
iter:   9 08:50:28  -112.697806c -5.58  -3.64
iter:  10 08:51:24  -112.696161c -5.64  -3.55
iter:  11 08:52:18  -112.696419c -5.85  -3.87
iter:  12 08:53:10  -112.695958c -6.08  -3.89
iter:  13 08:54:07  -112.695938c -6.48  -4.08c
iter:  14 08:55:00  -112.695893c -6.61  -4.15c
iter:  15 08:56:10  -112.695879c -6.48  -4.24c
iter:  16 08:57:07  -112.695799c -6.89  -4.23c
iter:  17 08:58:08  -112.695843c -7.28  -4.45c
iter:  18 08:59:10  -112.695799c -7.42c -4.60c

Converged after 18 iterations.

Dipole moment: (-5.403622, -3.110206, 0.356452) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -192.569419
Potential:      +22.774958
External:        +0.000000
XC:             +61.186452
Entropy (-ST):   -2.203160
Local:           -2.986210
--------------------------
Free energy:   -113.797379
Extrapolated:  -112.695799

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41636    1.45045
  0   293     -0.39392    1.35669
  0   294     -0.37692    1.28036
  0   295     -0.34234    1.11468

  1   292     -0.37950    1.29221
  1   293     -0.37010    1.24867
  1   294     -0.32993    1.05306
  1   295     -0.32187    1.01281


Fermi level: -0.31931

No gap

Forces in eV/Ang:
  0 Pd    0.01099    0.01338   -0.03400
  1 Pd    0.04319    0.01598    0.00977
  2 Pd   -0.02038   -0.01440    0.01799
  3 Pd   -0.01287   -0.00368    0.02904
  4 Pd   -0.00161   -0.02310    0.02198
  5 Pd    0.00912   -0.02087    0.03087
  6 Pd    0.02779    0.00512    0.01677
  7 Pd    0.02497   -0.01062    0.00278
  8 Pd   -0.02480    0.00925    0.02455
  9 Pd    0.01362    0.01280    0.04336
 10 Pd    0.01114    0.00677   -0.02530
 11 Pd   -0.04713    0.02140   -0.00658
 12 Pd    0.00176    0.01692    0.02170
 13 Au    0.00173   -0.00078    0.00538
 14 Au    0.01676   -0.02050    0.02625
 15 Pd   -0.00147   -0.03384    0.01864
 16 Pd    0.02543   -0.00012   -0.01604
 17 Pd    0.01262    0.01697   -0.04874
 18 Pd   -0.02761   -0.03837   -0.05267
 19 Pd    0.00302    0.01366    0.01176
 20 Au   -0.02344   -0.00167    0.01874
 21 Au    0.01981   -0.00165    0.01253
 22 Pd    0.00579   -0.02462   -0.02228
 23 Pd    0.00154   -0.00677   -0.03665
 24 Pd    0.00165    0.04964   -0.00380
 25 Au    0.00450    0.03248    0.02415
 26 Pd    0.00530   -0.00690   -0.00187
 27 Au    0.03996    0.01301   -0.02727
 28 Pd    0.01431    0.02036    0.01233
 29 Pd   -0.05330    0.00378    0.00208
 30 Au   -0.04254   -0.00481   -0.03147
 31 Pd   -0.01152   -0.01012    0.03600
 32 Pd    0.01817    0.00601    0.01484
 33 Pd    0.00083   -0.03412   -0.02316
 34 Pd   -0.02162   -0.01735   -0.02859
 35 Pd   -0.00368    0.02111   -0.01089
 36 Pd   -0.01690   -0.01716   -0.02374
 37 Pd    0.00753    0.01877   -0.03268
 38 Pd   -0.00244   -0.00863    0.00311

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.383860    0.087191   10.158896    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136559    2.227527   10.192724    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596716    4.033232   10.891915    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812692    1.857309   10.921093    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.212318    3.618396   11.618084    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450377    1.474751   11.626149    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971767    3.295824   12.566909    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153277    1.117962   12.558435    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696769    2.944049   13.339884    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.873662    0.727457   13.342907    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.347960    2.569012   14.147737    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570340    0.383230   14.132738    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082980    2.192729   15.005981    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.294286    0.013853   14.985449    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.787130    1.832594   15.831821    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598018    4.035705   15.802536    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506055    1.472848   16.624709    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307867    3.637404   16.591139    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.247052    1.130408   17.494858    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982035    3.328040   17.542134    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.869529    0.725939   18.449235    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.682517    2.962762   18.414205    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586085    0.354982   19.054414    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.406261    2.561320   19.021201    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.913166    4.370748   10.112213    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.714349    6.564868    9.961009    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.335115    6.245203   10.868285    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.991670    5.799907   11.547798    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767768    5.493596   12.521770    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.468559    5.134809   13.332128    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.152265    4.745256   14.135990    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.675852    6.569286   15.006662    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.889168    4.389396   15.003168    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381860    6.220803   15.801769    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100776    5.845241   16.585747    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.773826    5.490827   17.504904    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.496271    5.094148   18.232296    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.122503    4.768992   18.962665    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.881414    6.939947   18.931825    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:00:41  -112.804482  -2.72
iter:   2 09:01:36  -114.103342  -2.98  -2.68
iter:   3 09:02:29  -112.761876  -3.25  -2.13
iter:   4 09:03:22  -112.712360  -4.13  -2.81
iter:   5 09:04:16  -112.705890c -4.77  -3.14
iter:   6 09:05:11  -112.704991c -4.99  -3.33
iter:   7 09:06:06  -112.704494c -5.06  -3.46
iter:   8 09:07:01  -112.704410c -5.27  -3.64
iter:   9 09:07:55  -112.704151c -5.71  -3.76
iter:  10 09:08:49  -112.703818c -5.63  -3.90
iter:  11 09:09:49  -112.704088c -6.10  -4.11c
iter:  12 09:10:41  -112.703743c -6.37  -3.94
iter:  13 09:11:41  -112.703654c -6.66  -4.23c
iter:  14 09:12:36  -112.703676c -6.74  -4.35c
iter:  15 09:13:27  -112.703658c -6.90  -4.47c
iter:  16 09:14:27  -112.703667c -7.30  -4.58c
iter:  17 09:15:26  -112.703706c -7.53c -4.66c

Converged after 17 iterations.

Dipole moment: (-5.467651, -3.362633, 0.384048) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.953605
Potential:      +22.257956
External:        +0.000000
XC:             +61.076068
Entropy (-ST):   -2.198449
Local:           -2.984900
--------------------------
Free energy:   -113.802931
Extrapolated:  -112.703706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42007    1.45660
  0   293     -0.39835    1.36651
  0   294     -0.37935    1.28158
  0   295     -0.34388    1.11158

  1   292     -0.38105    1.28938
  1   293     -0.37141    1.24462
  1   294     -0.33251    1.05512
  1   295     -0.32403    1.01280


Fermi level: -0.32147

No gap

Forces in eV/Ang:
  0 Pd   -0.01727    0.00635   -0.02836
  1 Pd   -0.00056    0.02424   -0.00843
  2 Pd   -0.00044   -0.01274    0.02141
  3 Pd    0.02094    0.01708    0.02275
  4 Pd    0.01573    0.00864    0.00850
  5 Pd   -0.00235   -0.00055    0.02760
  6 Pd    0.01585    0.01172   -0.01506
  7 Pd    0.02737    0.02006   -0.02907
  8 Pd   -0.00298   -0.00112    0.01796
  9 Pd    0.01210    0.01258    0.03589
 10 Pd   -0.00520   -0.01031    0.00181
 11 Pd   -0.00660   -0.00544    0.00723
 12 Pd    0.00709    0.00866   -0.00526
 13 Au   -0.00436    0.00610   -0.01797
 14 Au   -0.00682   -0.00243    0.00908
 15 Pd    0.00592   -0.01316   -0.00990
 16 Pd    0.00919   -0.01252   -0.02382
 17 Pd   -0.00009   -0.00330    0.01773
 18 Pd   -0.03234    0.00131   -0.00483
 19 Pd   -0.01756   -0.00763   -0.00496
 20 Au   -0.02526    0.00744   -0.00042
 21 Au   -0.00728   -0.00191    0.00274
 22 Pd    0.00668   -0.01516   -0.01836
 23 Pd    0.02597   -0.00727   -0.02548
 24 Pd   -0.00251    0.01737   -0.00828
 25 Au    0.00534    0.01133    0.03732
 26 Pd    0.02370   -0.03225    0.02503
 27 Au    0.01028    0.01202   -0.00476
 28 Pd    0.00447   -0.00447    0.02112
 29 Pd   -0.01606   -0.00514    0.00542
 30 Au   -0.00441    0.01197   -0.02668
 31 Pd   -0.00615   -0.01000   -0.00245
 32 Pd   -0.01163   -0.00677    0.00609
 33 Pd   -0.00669   -0.02012   -0.01157
 34 Pd   -0.00818   -0.00392    0.02157
 35 Pd   -0.02249   -0.00516    0.00631
 36 Pd    0.00824    0.00803   -0.00308
 37 Pd   -0.00005   -0.00442   -0.00997
 38 Pd    0.01849    0.00336   -0.00430

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.273    23.273   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    103.473   103.473   1.3% ||
Hamiltonian:                                15.983     0.066   0.0% |
 Atomic:                                     3.881     2.931   0.0% |
  XC Correction:                             0.950     0.950   0.0% |
 Calculate atomic Hamiltonians:              7.090     7.090   0.1% |
 Communicate:                                0.244     0.244   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 4.655     4.655   0.1% |
LCAO initialization:                        73.940     0.398   0.0% |
 LCAO eigensolver:                           5.648     0.002   0.0% |
  Calculate projections:                     0.052     0.052   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.486     0.486   0.0% |
  Orbital Layouts:                           0.339     0.339   0.0% |
  Potential matrix:                          4.701     4.701   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              66.428    66.428   0.8% |
 Set positions (LCAO WFS):                   1.465     0.425   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.651     0.651   0.0% |
  ST tci:                                    0.303     0.303   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                0.454     0.454   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                7864.544   410.489   5.1% |-|
 Davidson:                                6550.050  1358.374  16.7% |------|
  Apply H:                                 578.515   565.858   7.0% |--|
   HMM T:                                   12.656    12.656   0.2% |
  Subspace diag:                          1109.479     0.039   0.0% |
   calc_h_matrix:                          780.356   200.166   2.5% ||
    Apply H:                               580.190   566.537   7.0% |--|
     HMM T:                                 13.653    13.653   0.2% |
   diagonalize:                             21.141    21.141   0.3% |
   rotate_psi:                             307.942   307.942   3.8% |-|
  calc. matrices:                         2410.580  1275.623  15.7% |-----|
   Apply H:                               1134.957  1109.299  13.7% |----|
    HMM T:                                  25.658    25.658   0.3% |
  diagonalize:                             463.318   463.318   5.7% |-|
  rotate_psi:                              629.784   629.784   7.8% |--|
 Density:                                  530.355     0.007   0.0% |
  Atomic density matrices:                   3.815     3.815   0.0% |
  Mix:                                     192.832   192.832   2.4% ||
  Multipole moments:                         0.128     0.128   0.0% |
  Pseudo density:                          333.573   333.565   4.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              349.228     1.772   0.0% |
  Atomic:                                   72.911    50.412   0.6% |
   XC Correction:                           22.499    22.499   0.3% |
  Calculate atomic Hamiltonians:           165.004   165.004   2.0% ||
  Communicate:                               3.894     3.894   0.0% |
  Poisson:                                   1.345     1.345   0.0% |
  XC 3D grid:                              104.301   104.301   1.3% ||
 Orthonormalize:                            24.422     0.003   0.0% |
  calc_s_matrix:                             4.170     4.170   0.1% |
  inverse-cholesky:                          0.338     0.338   0.0% |
  projections:                              13.180    13.180   0.2% |
  rotate_psi_s:                              6.731     6.731   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      42.101    42.101   0.5% |
-------------------------------------------------------------------
Total:                                              8123.803 100.0%

Memory usage: 958.89 MiB
Date: Mon Mar 27 09:15:42 2023
