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

User:   lacmarco@node502.cluster
Date:   Mon Mar 27 07:19:40 2023
Arch:   x86_64
Pid:    30964
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 173.62 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Au      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                PPd             Au             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    APd                
        Pd             Pd             Au       
                PAu    Au       Au             
           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 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     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 07:21:49  -145.526491
iter:   2 07:22:41  -140.478177  -1.27  -1.20
iter:   3 07:23:32  -141.404284  -1.64  -1.24
iter:   4 07:24:23  -135.487412  -1.45  -1.24
iter:   5 07:25:15  -127.428654  -0.76  -1.29
iter:   6 07:26:07  -122.491103  -1.08  -1.52
iter:   7 07:27:00  -115.662351  -1.82  -1.78
iter:   8 07:27:52  -113.927189  -2.19  -1.83
iter:   9 07:28:44  -114.108722  -2.19  -1.89
iter:  10 07:29:35  -112.922022  -2.44  -1.95
iter:  11 07:30:26  -112.449760  -2.49  -2.04
iter:  12 07:31:17  -112.400366  -2.78  -2.17
iter:  13 07:32:08  -112.317837c -3.35  -2.21
iter:  14 07:33:00  -112.285786c -3.01  -2.26
iter:  15 07:33:51  -112.167658c -3.32  -2.30
iter:  16 07:34:43  -112.154454c -3.30  -2.49
iter:  17 07:35:33  -112.154789c -3.77  -2.52
iter:  18 07:36:24  -112.099960c -4.22  -2.60
iter:  19 07:37:15  -112.090087c -3.95  -2.78
iter:  20 07:38:07  -112.086413c -4.11  -3.04
iter:  21 07:38:59  -112.083411c -4.75  -3.34
iter:  22 07:39:50  -112.084033c -5.39  -3.38
iter:  23 07:40:42  -112.085656c -5.61  -3.50
iter:  24 07:41:33  -112.083373c -5.58  -3.46
iter:  25 07:42:25  -112.084637c -5.84  -3.58
iter:  26 07:43:16  -112.084472c -6.16  -3.65
iter:  27 07:44:07  -112.083292c -5.83  -3.73
iter:  28 07:44:58  -112.084441c -6.22  -3.78
iter:  29 07:45:49  -112.084097c -6.13  -3.91
iter:  30 07:46:40  -112.083466c -6.64  -4.05c
iter:  31 07:47:31  -112.083834c -6.88  -4.00
iter:  32 07:48:22  -112.083657c -7.06  -4.22c
iter:  33 07:49:13  -112.083613c -6.84  -4.28c
iter:  34 07:50:05  -112.083976c -7.13  -4.45c
iter:  35 07:50:56  -112.083689c -7.63c -4.51c

Converged after 35 iterations.

Dipole moment: (3.129109, 0.593361, -0.073640) |e|*Ang

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

Kinetic:       -185.044346
Potential:      +20.260107
External:        +0.000000
XC:             +56.585307
Entropy (-ST):   -2.159436
Local:           -2.805039
--------------------------
Free energy:   -113.163407
Extrapolated:  -112.083689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37606    1.41396
  0   291     -0.35416    1.31931
  0   292     -0.32934    1.20385
  0   293     -0.30807    1.10007

  1   290     -0.34485    1.27688
  1   291     -0.33339    1.22318
  1   292     -0.32223    1.16958
  1   293     -0.28880    1.00405


Fermi level: -0.28799

No gap

Forces in eV/Ang:
  0 Pd    0.14319    0.06962    0.13303
  1 Pd    0.10570    0.07020    0.22562
  2 Pd    0.16280    0.01798    0.11044
  3 Pd    0.01929    0.05029    0.04908
  4 Pd   -0.13774    0.18428   -0.21077
  5 Au   -0.35101    0.25354   -0.74261
  6 Pd   -0.04713   -0.10048   -0.00456
  7 Au    0.09307    0.36284    0.06681
  8 Pd    0.05306   -0.05418    0.07520
  9 Pd    0.27341    0.08683    0.11255
 10 Pd   -0.03820    0.20679    0.36666
 11 Pd   -0.17256   -0.01988    0.30054
 12 Pd   -0.14489    0.03911    0.08402
 13 Pd   -0.21327    0.18243    0.24269
 14 Pd    0.12365   -0.00857    0.05892
 15 Pd    0.17739   -0.15966    0.05487
 16 Pd   -0.04177   -0.09766   -0.24401
 17 Pd    0.12188    0.06427   -0.08740
 18 Pd    0.13096    0.08130    0.24905
 19 Pd    0.02312   -0.01095    0.35842
 20 Pd    0.12750    0.03683    0.07820
 21 Pd   -0.17723   -0.03152   -0.12169
 22 Pd   -0.06157   -0.11559   -0.12613
 23 Au    0.08710    0.06795    0.25389
 24 Au   -0.05765   -0.36960   -0.41506
 25 Au    0.39489   -0.07134   -0.52117
 26 Pd   -0.16409   -0.08890    0.03655
 27 Au   -0.46859   -0.41130   -0.25094
 28 Pd    0.21546   -0.18841    0.20086
 29 Pd    0.15291   -0.08419   -0.05232
 30 Pd   -0.20013    0.03776    0.17381
 31 Au    0.15191    0.19591    0.01242
 32 Au   -0.15971   -0.19138   -0.01415
 33 Pd    0.15533   -0.02670    0.01036
 34 Pd   -0.05245    0.02678    0.18833
 35 Pd    0.03463   -0.00181    0.48894
 36 Pd   -0.03750    0.04841   -0.12810
 37 Pd   -0.00902    0.11317   -0.44244
 38 Pd   -0.21166   -0.16678   -0.58055

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293968    0.006962   10.082317    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085052    2.205232   10.091576    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603680    4.031853   10.899283    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794497    1.836872   10.893147    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265875    3.682115   11.686388    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.449716    1.490828   11.633203    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967185    3.287270   12.526233    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.186372    1.135390   12.533370    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695290    2.925531   13.353435    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.922492    0.741421   13.357170    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378413    2.585260   14.201806    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570144    0.364380   14.195194    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059993    2.202123   14.992768    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.258322    0.018243   15.008634    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804932    1.830986   15.809483    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605139    4.014089   15.809078    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480640    1.455709   16.598415    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291837    3.670114   16.614076    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190162    1.107236   17.466946    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974209    3.296222   17.477883    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907901    0.736420   18.269086    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672260    2.927797   18.249097    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581243    0.354809   19.067879    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.390942    2.571376   19.105880    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.863549    4.359464   10.027508    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.703635    6.587502   10.016897    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365823    6.219377   10.891895    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.027622    5.820769   11.682370    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.788276    5.476689   12.546776    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500107    5.120742   13.340683    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.157052    4.766569   14.182521    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.679337    6.614227   14.985608    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.853343    4.377286   14.982950    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397765    6.225597   15.804627    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.069236    5.864577   16.641649    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.770193    5.495349   17.490935    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481066    5.134002   18.248457    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.176163    4.774110   19.036248    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.950732    6.944327   19.022437    ( 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 07:52:14  -122.582388  -1.43
iter:   2 07:53:06  -172.039063  -0.96  -1.71
iter:   3 07:53:59  -118.913099  -1.70  -1.34
iter:   4 07:54:52  -113.156334  -2.11  -1.90
iter:   5 07:55:44  -112.559575  -2.71  -2.29
iter:   6 07:56:37  -112.431341  -3.05  -2.49
iter:   7 07:57:30  -112.448405c -3.65  -2.63
iter:   8 07:58:25  -112.400988c -3.99  -2.64
iter:   9 07:59:18  -112.373795c -3.66  -2.73
iter:  10 08:00:11  -112.368855c -4.39  -2.98
iter:  11 08:01:05  -112.367799c -4.81  -3.06
iter:  12 08:01:58  -112.362644c -4.66  -3.10
iter:  13 08:02:52  -112.364039c -4.88  -3.28
iter:  14 08:03:45  -112.364178c -4.97  -3.40
iter:  15 08:04:38  -112.364226c -5.36  -3.28
iter:  16 08:05:31  -112.362121c -5.39  -3.51
iter:  17 08:06:24  -112.362639c -5.56  -3.66
iter:  18 08:07:15  -112.362123c -5.67  -3.76
iter:  19 08:08:07  -112.362435c -6.14  -3.96
iter:  20 08:09:00  -112.361726c -6.48  -4.04c
iter:  21 08:09:52  -112.362409c -6.55  -3.95
iter:  22 08:10:44  -112.362066c -6.71  -4.13c
iter:  23 08:11:37  -112.362226c -6.74  -4.25c
iter:  24 08:12:29  -112.362139c -7.20  -4.30c
iter:  25 08:13:22  -112.362275c -7.34  -4.38c
iter:  26 08:14:14  -112.361914c -7.29  -4.45c
iter:  27 08:15:05  -112.362318c -7.33  -4.31c
iter:  28 08:15:57  -112.362189c -7.68c -4.58c

Converged after 28 iterations.

Dipole moment: (1.250151, 0.227787, -0.024148) |e|*Ang

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

Kinetic:       -194.116525
Potential:      +28.090205
External:        +0.000000
XC:             +57.519790
Entropy (-ST):   -2.149255
Local:           -2.781032
--------------------------
Free energy:   -113.436816
Extrapolated:  -112.362189

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38820    1.40175
  0   291     -0.36671    1.30795
  0   292     -0.33705    1.16836
  0   293     -0.32545    1.11154

  1   290     -0.36006    1.27755
  1   291     -0.34782    1.22017
  1   292     -0.33623    1.16437
  1   293     -0.29706    0.97004


Fermi level: -0.30305

No gap

Forces in eV/Ang:
  0 Pd    0.19372    0.02780    0.21983
  1 Pd    0.03759   -0.00514    0.10450
  2 Pd   -0.05197    0.11909   -0.01898
  3 Pd   -0.03916    0.03216    0.01271
  4 Pd   -0.14951   -0.06152   -0.10341
  5 Au    0.02966   -0.07542   -0.24624
  6 Pd    0.03273    0.07891    0.02054
  7 Au   -0.18534   -0.16988    0.07382
  8 Pd    0.08918   -0.03421    0.06964
  9 Pd    0.02954   -0.00057   -0.01250
 10 Pd   -0.05564   -0.00889   -0.06026
 11 Pd    0.05379    0.02316   -0.09420
 12 Pd   -0.02855   -0.00842    0.12619
 13 Pd   -0.04048   -0.03893   -0.02288
 14 Pd   -0.00466    0.05681    0.08311
 15 Pd   -0.04152    0.07076    0.03862
 16 Pd    0.05197    0.02091    0.11432
 17 Pd    0.05159   -0.05144    0.08632
 18 Pd    0.10378    0.07250    0.12919
 19 Pd    0.04456   -0.01548    0.20401
 20 Pd    0.06605   -0.00335    0.06736
 21 Pd    0.00490   -0.03899   -0.03393
 22 Pd   -0.06500    0.05806   -0.09527
 23 Au   -0.03647    0.06055    0.03221
 24 Au    0.09171   -0.01669   -0.16581
 25 Au    0.04771   -0.10848   -0.17238
 26 Pd   -0.08793    0.04624    0.00525
 27 Au    0.01030    0.09413   -0.11980
 28 Pd   -0.04157    0.05703   -0.09460
 29 Pd    0.02340   -0.03059    0.05025
 30 Pd   -0.00495    0.03927    0.03538
 31 Au   -0.02825   -0.07126    0.12428
 32 Au   -0.00874    0.05779    0.15341
 33 Pd   -0.00284   -0.04025    0.03663
 34 Pd    0.09619   -0.01217   -0.08529
 35 Pd    0.06413   -0.03049    0.14358
 36 Pd   -0.04158   -0.02576   -0.07755
 37 Pd   -0.05970    0.02281   -0.22197
 38 Pd   -0.14745   -0.08646   -0.28442

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320311    0.011879   10.111527    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091968    2.206249   10.109224    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601274    4.046425   10.899585    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790289    1.841860   10.895795    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244913    3.679072   11.669213    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.445109    1.487739   11.586732    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969984    3.294322   12.528569    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.166499    1.123604   12.543693    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707119    2.920210   13.363455    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.932337    0.743365   13.358292    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370914    2.588994   14.203139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572540    0.366673   14.190961    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053242    2.202028   15.009713    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.248569    0.017842   15.011537    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807243    1.837539   15.820727    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604314    4.018800   15.814940    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485849    1.455932   16.606350    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300791    3.665489   16.622310    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205530    1.117737   17.488071    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980041    3.294128   17.510435    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918705    0.736876   18.278904    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668736    2.922433   18.242245    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572090    0.359032   19.053633    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.388626    2.580147   19.115591    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.873115    4.348917    9.998185    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.718454    6.572955    9.984335    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.351570    6.222814   10.893366    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.017991    5.822428   11.662318    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.788326    5.479102   12.540186    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506430    5.115156   13.345444    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.151827    4.772111   14.190754    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.679499    6.610296   15.000667    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.848605    4.379721   15.000857    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401026    6.220194   15.809221    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.079454    5.863751   16.635875    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778618    5.491683   17.519328    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475255    5.132062   18.236271    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.168858    4.779443   18.999615    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.928303    6.930186   18.975181    ( 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 08:17:15  -117.258335  -1.90
iter:   2 08:18:07  -148.211569  -1.26  -1.87
iter:   3 08:19:00  -116.160225  -1.91  -1.47
iter:   4 08:19:52  -112.777730  -2.39  -2.04
iter:   5 08:20:46  -112.517316  -3.09  -2.53
iter:   6 08:21:39  -112.486187c -3.48  -2.75
iter:   7 08:22:32  -112.481586c -4.16  -2.88
iter:   8 08:23:25  -112.465357c -4.58  -2.88
iter:   9 08:24:18  -112.458581c -4.26  -3.00
iter:  10 08:25:11  -112.453126c -4.60  -3.20
iter:  11 08:26:03  -112.452738c -5.27  -3.37
iter:  12 08:26:56  -112.451520c -5.08  -3.43
iter:  13 08:27:50  -112.455503c -5.16  -3.55
iter:  14 08:28:44  -112.451656c -5.61  -3.55
iter:  15 08:29:38  -112.451807c -6.11  -3.57
iter:  16 08:30:31  -112.451736c -5.59  -3.77
iter:  17 08:31:24  -112.452025c -6.25  -4.05c
iter:  18 08:32:17  -112.451839c -6.60  -4.10c
iter:  19 08:33:10  -112.451669c -6.47  -4.16c
iter:  20 08:34:03  -112.451663c -6.89  -4.39c
iter:  21 08:34:57  -112.451478c -7.13  -4.50c
iter:  22 08:35:51  -112.451669c -7.43c -4.52c

Converged after 22 iterations.

Dipole moment: (0.964279, 0.662803, -0.069629) |e|*Ang

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

Kinetic:       -194.395963
Potential:      +28.165240
External:        +0.000000
XC:             +57.632549
Entropy (-ST):   -2.135735
Local:           -2.785628
--------------------------
Free energy:   -113.519537
Extrapolated:  -112.451669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39972    1.40147
  0   291     -0.37747    1.30422
  0   292     -0.34719    1.16129
  0   293     -0.33893    1.12083

  1   290     -0.37308    1.28416
  1   291     -0.35705    1.20891
  1   292     -0.34672    1.15902
  1   293     -0.30636    0.95862


Fermi level: -0.31464

No gap

Forces in eV/Ang:
  0 Pd    0.15729   -0.00389    0.04889
  1 Pd    0.02237   -0.01237    0.09943
  2 Pd   -0.08954    0.02607   -0.01223
  3 Pd   -0.03406    0.02343    0.02008
  4 Pd   -0.01068   -0.06246   -0.01686
  5 Au   -0.01202   -0.03577   -0.11472
  6 Pd   -0.03451    0.05877    0.06027
  7 Au    0.00810   -0.03349    0.10977
  8 Pd    0.02153    0.01927    0.00906
  9 Pd   -0.11559   -0.00719    0.01519
 10 Pd   -0.00007   -0.04272   -0.07501
 11 Pd    0.06204    0.01761   -0.09103
 12 Pd    0.02681   -0.03139    0.03183
 13 Pd    0.04042   -0.04734   -0.02121
 14 Pd   -0.03944   -0.01645    0.02009
 15 Pd   -0.03210    0.03885    0.01290
 16 Pd    0.06386    0.03373    0.07157
 17 Pd   -0.01480   -0.07004   -0.00288
 18 Pd    0.07907    0.03570    0.03061
 19 Pd    0.05148    0.00009    0.11600
 20 Pd    0.00903   -0.01890    0.05709
 21 Pd    0.05643   -0.00758    0.04358
 22 Pd   -0.04334    0.06617   -0.03652
 23 Au   -0.05804    0.03822    0.01821
 24 Au    0.05651    0.02406   -0.06265
 25 Au   -0.00978   -0.00241   -0.06070
 26 Pd    0.00158    0.05462    0.00221
 27 Au    0.00008   -0.03093   -0.01771
 28 Pd   -0.05577    0.05118   -0.04287
 29 Pd   -0.04108    0.03830    0.05404
 30 Pd    0.04596   -0.01856   -0.06915
 31 Au   -0.05015   -0.03871    0.03680
 32 Au    0.04032    0.02747    0.05647
 33 Pd   -0.00788    0.00270   -0.02585
 34 Pd    0.05823   -0.01942   -0.19688
 35 Pd    0.04268   -0.02168    0.05511
 36 Pd   -0.02292   -0.02752   -0.00261
 37 Pd   -0.07836    0.01088   -0.03838
 38 Pd   -0.09359   -0.01432   -0.04596

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.353739    0.013727   10.129644    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098797    2.205619   10.132376    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589288    4.055100   10.899261    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784156    1.847540   10.900227    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.234999    3.671175   11.658651    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.437443    1.484664   11.545719    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965147    3.303988   12.538189    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.162631    1.119515   12.564070    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714702    2.920712   13.368899    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.921734    0.744006   13.362321    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368064    2.586441   14.197061    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580318    0.369755   14.179920    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053269    2.197835   15.020823    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.248807    0.012997   15.012368    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803679    1.837050   15.827986    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601533    4.024028   15.819389    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496435    1.459774   16.616380    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302949    3.654453   16.623367    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223749    1.127362   17.502400    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989806    3.293345   17.542407    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925052    0.734680   18.291449    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673763    2.919223   18.245020    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562005    0.368717   19.042142    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.380386    2.589433   19.124552    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.883779    4.344501    9.974427    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.726650    6.567124    9.958509    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.345251    6.230876   10.894619    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.009054    5.813162   11.650216    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.782788    5.485075   12.534291    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.504254    5.118020   13.354299    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.154475    4.771577   14.185276    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.674027    6.605792   15.011017    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.851081    4.382145   15.014685    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.402844    6.218559   15.806960    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090644    5.860949   16.607225    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788037    5.487291   17.542608    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469555    5.127981   18.230436    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.154821    4.784163   18.976817    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.904691    6.921510   18.946174    ( 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 08:37:10  -113.457452  -2.14
iter:   2 08:38:02  -122.910376  -1.95  -2.22
iter:   3 08:38:54  -113.098778  -2.41  -1.76
iter:   4 08:39:48  -112.516523  -3.04  -2.37
iter:   5 08:40:40  -112.513575  -3.70  -2.96
iter:   6 08:41:32  -112.500397c -4.34  -2.97
iter:   7 08:42:25  -112.502218c -4.52  -3.15
iter:   8 08:43:18  -112.495014c -4.57  -3.17
iter:   9 08:44:11  -112.496327c -5.10  -3.43
iter:  10 08:45:04  -112.493754c -5.22  -3.48
iter:  11 08:45:57  -112.494119c -5.38  -3.47
iter:  12 08:46:49  -112.493610c -5.44  -3.72
iter:  13 08:47:41  -112.494092c -5.93  -3.75
iter:  14 08:48:36  -112.493511c -6.18  -3.90
iter:  15 08:49:31  -112.493928c -5.95  -3.82
iter:  16 08:50:24  -112.493385c -6.48  -4.19c
iter:  17 08:51:17  -112.493932c -6.56  -4.12c
iter:  18 08:52:10  -112.493735c -7.07  -4.24c
iter:  19 08:53:03  -112.493849c -6.99  -4.37c
iter:  20 08:53:57  -112.493674c -7.07  -4.43c
iter:  21 08:54:51  -112.493738c -7.56c -4.60c

Converged after 21 iterations.

Dipole moment: (1.033334, 1.160086, -0.123744) |e|*Ang

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

Kinetic:       -195.007324
Potential:      +28.594030
External:        +0.000000
XC:             +57.749937
Entropy (-ST):   -2.122282
Local:           -2.769239
--------------------------
Free energy:   -113.554879
Extrapolated:  -112.493738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41024    1.39676
  0   291     -0.38974    1.30702
  0   292     -0.36117    1.17266
  0   293     -0.35017    1.11889

  1   290     -0.38440    1.28268
  1   291     -0.36592    1.19563
  1   292     -0.35790    1.15676
  1   293     -0.31604    0.94881


Fermi level: -0.32628

No gap

Forces in eV/Ang:
  0 Pd    0.05000   -0.00452   -0.01659
  1 Pd    0.01299    0.01919    0.05024
  2 Pd   -0.03162   -0.00861    0.01129
  3 Pd   -0.03376    0.01426    0.03966
  4 Pd   -0.02471   -0.03466    0.02157
  5 Au    0.03946   -0.02622   -0.02038
  6 Pd    0.01189    0.02815    0.04278
  7 Au   -0.00357    0.00475    0.02327
  8 Pd   -0.03746    0.01552   -0.02046
  9 Pd   -0.05238   -0.00022    0.00898
 10 Pd    0.00115   -0.02065   -0.04197
 11 Pd    0.01439    0.02472   -0.03739
 12 Pd    0.04946    0.01911    0.02973
 13 Pd    0.04089   -0.00775   -0.03359
 14 Pd    0.00110   -0.04351   -0.00728
 15 Pd    0.00236   -0.03521   -0.01493
 16 Pd    0.03069    0.01077   -0.02176
 17 Pd   -0.01368   -0.01434   -0.05910
 18 Pd    0.01255    0.00421    0.01117
 19 Pd    0.02440    0.03421    0.02637
 20 Pd   -0.02686   -0.01686    0.02935
 21 Pd    0.03574    0.00964    0.05761
 22 Pd    0.00714   -0.00225   -0.01474
 23 Au   -0.02085   -0.00064    0.01788
 24 Au    0.00122    0.01799    0.01282
 25 Au    0.03145    0.03050    0.02131
 26 Pd    0.00021    0.01456    0.01569
 27 Au    0.03019   -0.00488   -0.02714
 28 Pd   -0.04923   -0.00139   -0.02036
 29 Pd   -0.02933    0.04346   -0.00732
 30 Pd    0.00489   -0.04648   -0.06994
 31 Au   -0.01792   -0.00948    0.02112
 32 Au    0.06132   -0.06152   -0.00617
 33 Pd    0.01912    0.01717   -0.04193
 34 Pd   -0.02921   -0.02366   -0.06036
 35 Pd   -0.02255    0.00461    0.00394
 36 Pd    0.01792    0.00313    0.02984
 37 Pd   -0.05466    0.03011    0.00689
 38 Pd   -0.05678    0.02019    0.04163

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.368216    0.014002   10.133450    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102323    2.208065   10.144435    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583271    4.056838   10.900763    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778558    1.850791   10.906206    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.228207    3.665455   11.657740    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.440199    1.480901   11.531131    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965980    3.309658   12.545363    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.159873    1.118782   12.571468    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712470    2.922192   13.368272    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914590    0.744363   13.364363    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367008    2.584007   14.191349    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583458    0.373535   14.173349    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058647    2.199520   15.028028    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252814    0.011376   15.008883    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803549    1.832134   15.829399    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601481    4.020791   15.818887    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502484    1.461679   16.615828    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302558    3.650433   16.616839    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229965    1.130570   17.508419    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995064    3.297259   17.554499    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923917    0.732291   18.298218    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678549    2.919354   18.251903    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560268    0.370349   19.036922    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.376271    2.591812   19.129474    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.886550    4.344608    9.968839    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.733739    6.568534    9.953206    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.342736    6.234275   10.896954    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.009859    5.810621   11.642692    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.775978    5.485928   12.530398    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500975    5.123317   13.355279    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.154844    4.766249   14.176578    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.671050    6.603719   15.016771    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.858514    4.374920   15.017873    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.406001    6.219899   15.801783    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.089792    5.857487   16.594492    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787650    5.486778   17.550198    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470238    5.127549   18.231906    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.144955    4.789319   18.969981    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.891336    6.921073   18.941477    ( 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 08:56:13  -112.625083  -2.79
iter:   2 08:57:07  -114.818207  -2.73  -2.62
iter:   3 08:58:03  -112.565905  -3.13  -2.05
iter:   4 08:58:57  -112.510096  -3.93  -2.90
iter:   5 08:59:52  -112.506684c -4.58  -3.35
iter:   6 09:00:47  -112.506725c -4.99  -3.38
iter:   7 09:01:42  -112.505189c -4.96  -3.55
iter:   8 09:02:39  -112.505498c -5.59  -3.65
iter:   9 09:03:34  -112.506078c -5.65  -3.82
iter:  10 09:04:31  -112.505074c -5.92  -3.95
iter:  11 09:05:27  -112.505759c -6.22  -3.94
iter:  12 09:06:23  -112.505557c -6.56  -4.12c
iter:  13 09:07:18  -112.505276c -6.49  -4.25c
iter:  14 09:08:13  -112.505360c -6.95  -4.50c
iter:  15 09:09:09  -112.505247c -7.27  -4.56c
iter:  16 09:10:05  -112.505409c -7.37  -4.57c
iter:  17 09:11:01  -112.505307c -7.73c -4.66c

Converged after 17 iterations.

Dipole moment: (1.138468, 1.240364, -0.133613) |e|*Ang

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

Kinetic:       -195.084060
Potential:      +28.627257
External:        +0.000000
XC:             +57.772315
Entropy (-ST):   -2.118218
Local:           -2.761710
--------------------------
Free energy:   -113.564416
Extrapolated:  -112.505307

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41494    1.39812
  0   291     -0.39418    1.30735
  0   292     -0.36700    1.17974
  0   293     -0.35453    1.11878

  1   290     -0.38843    1.28109
  1   291     -0.36905    1.18960
  1   292     -0.36188    1.15485
  1   293     -0.31985    0.94600


Fermi level: -0.33066

No gap

Forces in eV/Ang:
  0 Pd    0.02119   -0.00068   -0.04519
  1 Pd   -0.00188    0.02272    0.02480
  2 Pd   -0.00562   -0.01815    0.01138
  3 Pd    0.01262    0.00825    0.03181
  4 Pd   -0.00458    0.01142    0.01712
  5 Au   -0.00214   -0.00836   -0.00085
  6 Pd   -0.00658   -0.00787    0.01256
  7 Au    0.02678    0.02643   -0.00823
  8 Pd   -0.00866   -0.00306   -0.02946
  9 Pd   -0.02782   -0.00337    0.01555
 10 Pd   -0.00515    0.00108   -0.02393
 11 Pd    0.00723    0.00608   -0.02099
 12 Pd    0.02225    0.00135    0.01219
 13 Pd    0.02306   -0.01591   -0.00254
 14 Pd    0.02011   -0.03869    0.02257
 15 Pd    0.01786   -0.02209    0.00118
 16 Pd    0.01588   -0.00344   -0.02550
 17 Pd   -0.01208    0.00657   -0.02501
 18 Pd   -0.02454   -0.00193    0.00824
 19 Pd    0.00845    0.02359    0.00304
 20 Pd   -0.01184   -0.00213    0.00874
 21 Pd    0.00979    0.00571    0.02304
 22 Pd   -0.00241   -0.00277   -0.01975
 23 Au    0.00262   -0.00136    0.00082
 24 Au   -0.00109    0.01515    0.01792
 25 Au    0.01823    0.01958    0.03540
 26 Pd    0.01616   -0.00505    0.01457
 27 Au   -0.00557   -0.01487   -0.02074
 28 Pd   -0.01162    0.00047   -0.00024
 29 Pd   -0.02717    0.02026   -0.01118
 30 Pd    0.00626   -0.01316   -0.04870
 31 Au   -0.00536   -0.01431    0.00933
 32 Au    0.02477   -0.01491    0.00250
 33 Pd    0.00116    0.00225   -0.02458
 34 Pd   -0.01139   -0.01688   -0.01559
 35 Pd   -0.02621    0.00629   -0.00894
 36 Pd    0.00257    0.00607    0.00022
 37 Pd   -0.03133    0.00801    0.00730
 38 Pd   -0.02366    0.01620    0.03356

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.377165    0.014155   10.129496    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103365    2.212003   10.152476    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580154    4.055522   10.902699    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778491    1.853199   10.912680    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.224638    3.664963   11.659230    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.440720    1.478073   11.524834    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965317    3.310772   12.549535    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.161897    1.121310   12.573196    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711249    2.921993   13.364279    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908358    0.743954   13.367203    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365596    2.583321   14.185674    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585925    0.375678   14.167580    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063277    2.200018   15.032744    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.257146    0.008207   15.007373    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806308    1.825411   15.833715    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603732    4.017230   15.819229    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507041    1.461940   16.612891    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300980    3.649710   16.611902    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229068    1.131786   17.512276    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998233    3.301693   17.560087    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.922352    0.731236   18.302024    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681509    2.919942   18.257097    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558847    0.370989   19.031816    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.375088    2.592812   19.131275    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.887941    4.346767    9.968547    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.738712    6.571072    9.955498    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.343820    6.234954   10.899782    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.009237    5.808149   11.636696    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.771968    5.486751   12.528564    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496117    5.127675   13.354425    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.155964    4.763043   14.167050    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.669106    6.600488   15.020660    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.864254    4.371179   15.020310    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407024    6.220345   15.796896    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.088713    5.853914   16.587457    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784280    5.487282   17.552202    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470443    5.128061   18.231810    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.136969    4.792122   18.967513    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.882852    6.922686   18.942991    ( 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 09:12:25  -112.572828  -3.08
iter:   2 09:13:22  -113.985235  -2.98  -2.74
iter:   3 09:14:19  -112.531141  -3.36  -2.14
iter:   4 09:15:15  -112.511241  -4.24  -3.13
iter:   5 09:16:11  -112.510631c -5.01  -3.51
iter:   6 09:17:07  -112.510703c -5.33  -3.51
iter:   7 09:17:57  -112.510485c -5.38  -3.72
iter:   8 09:18:54  -112.510488c -5.87  -3.93
iter:   9 09:19:51  -112.511290c -6.08  -4.02c
iter:  10 09:20:47  -112.510530c -6.20  -3.96
iter:  11 09:21:41  -112.510737c -6.57  -4.23c
iter:  12 09:22:36  -112.510654c -6.63  -4.20c
iter:  13 09:23:31  -112.510398c -6.87  -4.35c
iter:  14 09:24:26  -112.510439c -7.23  -4.60c
iter:  15 09:25:23  -112.510333c -7.30  -4.66c
iter:  16 09:26:19  -112.510446c -7.55c -4.71c

Converged after 16 iterations.

Dipole moment: (1.252239, 1.287862, -0.140849) |e|*Ang

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

Kinetic:       -194.976209
Potential:      +28.529777
External:        +0.000000
XC:             +57.758632
Entropy (-ST):   -2.116209
Local:           -2.764541
--------------------------
Free energy:   -113.568550
Extrapolated:  -112.510446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41710    1.40141
  0   291     -0.39598    1.30925
  0   292     -0.36912    1.18334
  0   293     -0.35590    1.11874

  1   290     -0.38902    1.27745
  1   291     -0.36985    1.18683
  1   292     -0.36246    1.15097
  1   293     -0.32080    0.94389


Fermi level: -0.33204

No gap

Forces in eV/Ang:
  0 Pd    0.00762    0.00844   -0.02837
  1 Pd    0.00102    0.02002   -0.00590
  2 Pd    0.01158   -0.00335   -0.00074
  3 Pd    0.00605    0.00208    0.00752
  4 Pd   -0.00981    0.01421    0.00345
  5 Au    0.01666   -0.00802    0.00028
  6 Pd    0.00458   -0.00151    0.00586
  7 Au   -0.00605    0.00518   -0.01514
  8 Pd   -0.00195   -0.00750    0.00924
  9 Pd    0.01008   -0.00102    0.02451
 10 Pd    0.00345    0.00445   -0.00486
 11 Pd    0.00271   -0.00582   -0.00013
 12 Pd   -0.00199   -0.00254    0.01720
 13 Pd    0.00091   -0.00229   -0.00415
 14 Pd    0.01710   -0.00810    0.01356
 15 Pd    0.00806   -0.01594    0.00003
 16 Pd    0.00864   -0.01418   -0.02122
 17 Pd    0.00580    0.01020   -0.01218
 18 Pd   -0.01694    0.00026    0.00408
 19 Pd   -0.00928    0.00157   -0.00105
 20 Pd   -0.01253    0.00722    0.00222
 21 Pd   -0.00604    0.00634    0.00169
 22 Pd   -0.00346   -0.00384   -0.02041
 23 Au    0.00781    0.00006   -0.00785
 24 Au    0.00054    0.00455    0.01175
 25 Au    0.00903    0.01012    0.02789
 26 Pd   -0.00026   -0.00935    0.00545
 27 Au    0.00679    0.00481   -0.02486
 28 Pd   -0.00391   -0.00422    0.01018
 29 Pd   -0.00924    0.00069   -0.00122
 30 Pd   -0.00158    0.00749   -0.00457
 31 Au    0.00214   -0.00101    0.01381
 32 Au    0.00188   -0.01726    0.00094
 33 Pd    0.00635   -0.01204   -0.01672
 34 Pd   -0.00738   -0.00543    0.01270
 35 Pd   -0.01437    0.00724    0.00229
 36 Pd   -0.01386    0.00880   -0.01217
 37 Pd   -0.00626    0.00249   -0.00088
 38 Pd   -0.01138    0.00178    0.01104

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.027    20.026   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     99.367    99.367   1.3% ||
Hamiltonian:                                15.298     0.074   0.0% |
 Atomic:                                     2.800     1.786   0.0% |
  XC Correction:                             1.015     1.015   0.0% |
 Calculate atomic Hamiltonians:              7.643     7.643   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.063     0.063   0.0% |
 XC 3D grid:                                 4.716     4.716   0.1% |
LCAO initialization:                        66.268     0.425   0.0% |
 LCAO eigensolver:                           5.708     0.001   0.0% |
  Calculate projections:                     0.052     0.052   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.687     0.687   0.0% |
  Orbital Layouts:                           0.328     0.328   0.0% |
  Potential matrix:                          4.559     4.559   0.1% |
  Sum over cells:                            0.042     0.042   0.0% |
 LCAO to grid:                              58.681    58.681   0.8% |
 Set positions (LCAO WFS):                   1.455     0.330   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.713     0.713   0.0% |
  ST tci:                                    0.319     0.319   0.0% |
  mktci:                                     0.089     0.089   0.0% |
PWDescriptor:                                0.530     0.530   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                7376.212   109.343   1.4% ||
 Davidson:                                6415.322  1303.219  17.1% |------|
  Apply H:                                 545.925   536.747   7.0% |--|
   HMM T:                                    9.178     9.178   0.1% |
  Subspace diag:                          1048.784     0.040   0.0% |
   calc_h_matrix:                          733.294   187.319   2.5% ||
    Apply H:                               545.975   536.822   7.0% |--|
     HMM T:                                  9.154     9.154   0.1% |
   diagonalize:                             25.051    25.051   0.3% |
   rotate_psi:                             290.399   290.399   3.8% |-|
  calc. matrices:                         2345.522  1267.263  16.6% |------|
   Apply H:                               1078.259  1060.214  13.9% |-----|
    HMM T:                                  18.045    18.045   0.2% |
  diagonalize:                             594.848   594.848   7.8% |--|
  rotate_psi:                              577.024   577.024   7.6% |--|
 Density:                                  494.588     0.007   0.0% |
  Atomic density matrices:                   1.479     1.479   0.0% |
  Mix:                                     197.362   197.362   2.6% ||
  Multipole moments:                         0.159     0.159   0.0% |
  Pseudo density:                          295.580   295.572   3.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              332.940     1.575   0.0% |
  Atomic:                                   59.591    36.458   0.5% |
   XC Correction:                           23.133    23.133   0.3% |
  Calculate atomic Hamiltonians:           168.040   168.040   2.2% ||
  Communicate:                               0.390     0.390   0.0% |
  Poisson:                                   1.226     1.226   0.0% |
  XC 3D grid:                              102.117   102.117   1.3% ||
 Orthonormalize:                            24.019     0.003   0.0% |
  calc_s_matrix:                             4.026     4.026   0.1% |
  inverse-cholesky:                          0.506     0.506   0.0% |
  projections:                              13.086    13.086   0.2% |
  rotate_psi_s:                              6.398     6.398   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      37.607    37.607   0.5% |
-------------------------------------------------------------------
Total:                                              7615.340 100.0%

Memory usage: 954.99 MiB
Date: Mon Mar 27 09:26:36 2023
