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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 06:18:20 2023
Arch:   x86_64
Pid:    3077
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: 174.18 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                          
             Au     Au      Pd     Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PPd             Au             
           Pd             Pd                   
                   Au     Pd                   
             Pd     Pd             Pd          
              Au      Pd    PPd                
        Pd             Au             Pd       
                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 Au     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 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Au     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 Au     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 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 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     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 Pd    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 06:20:03  -144.555236
iter:   2 06:20:41  -135.670203  -1.33  -1.21
iter:   3 06:21:20  -145.501836  -1.45  -1.26
iter:   4 06:21:58  -136.397443  -1.26  -1.23
iter:   5 06:22:36  -125.796449  -0.62  -1.31
iter:   6 06:23:14  -117.701596  -1.63  -1.69
iter:   7 06:23:53  -114.304997  -1.96  -1.80
iter:   8 06:24:31  -114.193329  -2.13  -1.83
iter:   9 06:25:09  -113.271334  -2.38  -1.90
iter:  10 06:25:47  -112.175326  -2.31  -1.98
iter:  11 06:26:25  -112.048107  -2.83  -2.12
iter:  12 06:27:03  -111.938214c -3.03  -2.21
iter:  13 06:27:41  -112.051993c -3.40  -2.29
iter:  14 06:28:18  -112.077955c -3.12  -2.31
iter:  15 06:28:57  -111.877394c -3.23  -2.32
iter:  16 06:29:34  -111.735121  -3.57  -2.42
iter:  17 06:30:10  -111.695502c -3.62  -2.65
iter:  18 06:30:48  -111.692107c -4.11  -2.91
iter:  19 06:31:26  -111.700019c -3.89  -2.98
iter:  20 06:32:03  -111.689615c -4.70  -2.99
iter:  21 06:32:38  -111.688497c -4.65  -3.12
iter:  22 06:33:17  -111.685892c -5.03  -3.25
iter:  23 06:33:56  -111.686352c -5.57  -3.43
iter:  24 06:34:34  -111.685053c -5.08  -3.45
iter:  25 06:35:12  -111.685013c -5.87  -3.72
iter:  26 06:35:51  -111.684952c -6.16  -3.86
iter:  27 06:36:30  -111.685333c -5.84  -3.94
iter:  28 06:37:08  -111.685005c -6.66  -4.02c
iter:  29 06:37:47  -111.685299c -6.63  -4.10c
iter:  30 06:38:26  -111.685028c -6.78  -4.10c
iter:  31 06:39:05  -111.685031c -6.76  -4.33c
iter:  32 06:39:43  -111.684955c -7.11  -4.40c
iter:  33 06:40:21  -111.684922c -7.41c -4.57c

Converged after 33 iterations.

Dipole moment: (1.477400, -0.309100, 0.009621) |e|*Ang

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

Kinetic:       -180.916990
Potential:      +17.209326
External:        +0.000000
XC:             +55.924999
Entropy (-ST):   -2.180044
Local:           -2.812235
--------------------------
Free energy:   -112.774944
Extrapolated:  -111.684922

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.35888    1.41685
  0   291     -0.31816    1.23578
  0   292     -0.29746    1.13595
  0   293     -0.27234    1.01120

  1   290     -0.33947    1.33358
  1   291     -0.29857    1.14141
  1   292     -0.28991    1.09870
  1   293     -0.27895    1.04424


Fermi level: -0.27010

No gap

Forces in eV/Ang:
  0 Pd    0.25214    0.05359    0.60862
  1 Pd    0.18955   -0.10385    0.36919
  2 Pd   -0.22357    0.00790   -0.12347
  3 Pd   -0.02646    0.10244    0.10884
  4 Au    0.19806   -0.05504   -0.95951
  5 Pd   -0.13164   -0.15861   -0.49076
  6 Pd    0.05165   -0.05253   -0.16460
  7 Pd    0.08981   -0.21915   -0.16741
  8 Pd   -0.22810   -0.03735   -0.18205
  9 Pd   -0.21024    0.15420   -0.07643
 10 Au    0.15210   -0.15676    0.35971
 11 Au    0.00297    0.02101    0.00927
 12 Pd   -0.02564   -0.32380   -0.14514
 13 Pd    0.18929   -0.02985    0.03812
 14 Pd   -0.06946   -0.22009   -0.11827
 15 Pd    0.06329    0.14213    0.09281
 16 Pd    0.08596   -0.18868   -0.00099
 17 Pd    0.06036    0.12692    0.01313
 18 Pd    0.15591   -0.13033    0.16851
 19 Au   -0.19191   -0.04434    0.74268
 20 Pd    0.00037   -0.30637   -0.00298
 21 Au   -0.13905    0.06376    0.43520
 22 Pd    0.00845   -0.23522   -0.06950
 23 Au    0.20645    0.04028    0.32790
 24 Pd    0.02983    0.01045    0.29662
 25 Pd   -0.03614    0.02154    0.10763
 26 Pd   -0.09324    0.17473   -0.28082
 27 Pd    0.08255   -0.03934   -0.38945
 28 Pd   -0.14697    0.05934   -0.16668
 29 Au   -0.33652    0.15521    0.03605
 30 Pd    0.25817    0.11373    0.23836
 31 Pd   -0.00510    0.19626    0.04214
 32 Au    0.03706    0.12076   -0.30560
 33 Pd   -0.03561    0.00776    0.26272
 34 Pd   -0.06833    0.18282    0.16772
 35 Pd    0.12251    0.33674    0.28827
 36 Pd    0.03729    0.15281   -0.15250
 37 Pd   -0.09230    0.17712   -0.31413
 38 Pd   -0.21487   -0.11618   -0.56495

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304863    0.005359   10.129875    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093436    2.187827   10.105933    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565043    4.030845   10.875892    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789921    1.842087   10.899124    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.299455    3.658183   11.611513    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471652    1.449613   11.658389    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977063    3.292065   12.510230    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186046    1.077191   12.509948    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.667174    2.927215   13.327710    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874127    0.748157   13.338272    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.397443    2.548905   14.201111    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587697    0.368469   14.166067    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071917    2.165832   14.969851    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298578   -0.002985   14.988177    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785621    1.809834   15.791763    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593729    4.044268   15.812872    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493412    1.446607   16.622717    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285685    3.676379   16.624129    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192657    1.086073   17.458892    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.952707    3.292884   17.516309    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895188    0.702100   18.260969    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.676079    2.937325   18.304787    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588245    0.342846   19.073542    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.402878    2.568609   19.113282    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872297    4.397469   10.098676    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660532    6.596790   10.079777    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372909    6.245740   10.860157    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.082736    5.857964   11.668520    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752034    5.501464   12.510021    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.451165    5.144682   13.349520    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.202882    4.774165   14.188976    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663636    6.614262   14.988580    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.873020    4.408500   14.953805    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378671    6.229044   15.829862    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.067649    5.880181   16.639588    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778981    5.529204   17.470868    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488545    5.144443   18.246016    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.167835    4.780504   19.049079    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.950411    6.949387   19.023996    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:41:51  -121.389545  -1.33
iter:   2 06:42:58  -164.741602  -1.02  -1.74
iter:   3 06:44:07  -117.293290  -1.53  -1.37
iter:   4 06:45:12  -113.223226  -2.09  -1.94
iter:   5 06:46:19  -112.424670  -2.69  -2.23
iter:   6 06:46:59  -112.325991  -3.36  -2.36
iter:   7 06:47:40  -112.133339c -2.88  -2.41
iter:   8 06:48:20  -112.064889c -3.74  -2.56
iter:   9 06:48:58  -112.028748c -3.61  -2.69
iter:  10 06:49:37  -112.015649c -3.81  -2.83
iter:  11 06:50:18  -112.013138c -4.56  -2.99
iter:  12 06:50:58  -112.025325c -4.65  -3.05
iter:  13 06:51:36  -112.007911c -4.78  -2.92
iter:  14 06:52:16  -112.008197c -4.61  -3.22
iter:  15 06:52:56  -112.008466c -5.08  -3.35
iter:  16 06:53:35  -112.007980c -5.41  -3.47
iter:  17 06:54:14  -112.007570c -5.14  -3.55
iter:  18 06:54:54  -112.008982c -5.44  -3.67
iter:  19 06:55:33  -112.007381c -5.90  -3.55
iter:  20 06:56:13  -112.007203c -5.99  -3.66
iter:  21 06:56:52  -112.007014c -6.08  -3.84
iter:  22 06:57:33  -112.006906c -6.25  -3.92
iter:  23 06:58:14  -112.006864c -6.36  -4.01c
iter:  24 06:58:49  -112.006929c -6.67  -4.11c
iter:  25 06:59:28  -112.007263c -6.52  -4.25c
iter:  26 07:00:07  -112.006920c -7.06  -4.21c
iter:  27 07:00:46  -112.007032c -7.18  -4.30c
iter:  28 07:01:24  -112.007047c -7.35  -4.63c
iter:  29 07:02:03  -112.007054c -7.47c -4.69c

Converged after 29 iterations.

Dipole moment: (1.898917, -0.008516, -0.029307) |e|*Ang

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

Kinetic:       -188.033247
Potential:      +23.354186
External:        +0.000000
XC:             +56.578273
Entropy (-ST):   -2.175156
Local:           -2.818689
--------------------------
Free energy:   -113.094632
Extrapolated:  -112.007054

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36923    1.41678
  0   291     -0.32222    1.20576
  0   292     -0.30843    1.13889
  0   293     -0.27725    0.98386

  1   290     -0.34691    1.32048
  1   291     -0.30812    1.13734
  1   292     -0.29248    1.05995
  1   293     -0.28790    1.03712


Fermi level: -0.28047

No gap

Forces in eV/Ang:
  0 Pd    0.17328    0.02626    0.23403
  1 Pd    0.21856   -0.11624    0.06000
  2 Pd   -0.01107    0.02143   -0.05554
  3 Pd    0.02584    0.01332   -0.02845
  4 Au   -0.17225    0.06164   -0.28592
  5 Pd   -0.03787    0.05116   -0.17378
  6 Pd   -0.12883    0.02722    0.03101
  7 Pd   -0.12786    0.06679    0.07500
  8 Pd    0.08213   -0.03060   -0.04213
  9 Pd   -0.03817    0.01491   -0.04983
 10 Au    0.04882    0.14850   -0.25819
 11 Au    0.02299   -0.08949   -0.14324
 12 Pd    0.07701    0.02116    0.04249
 13 Pd    0.03697   -0.04198   -0.02845
 14 Pd   -0.05105    0.11425    0.09355
 15 Pd   -0.09893   -0.04062    0.09059
 16 Pd   -0.00152    0.02905    0.17495
 17 Pd    0.06808   -0.05260    0.04221
 18 Pd    0.07685    0.06358    0.04613
 19 Au    0.08097   -0.00671    0.23501
 20 Pd    0.05397   -0.04641    0.04476
 21 Au   -0.01317   -0.00677    0.16986
 22 Pd   -0.05095    0.05317    0.00423
 23 Au    0.05114    0.06481    0.09930
 24 Pd    0.01978   -0.04209    0.06478
 25 Pd    0.10066   -0.04601    0.00133
 26 Pd   -0.08923    0.04677   -0.09205
 27 Pd   -0.16557   -0.05162   -0.06757
 28 Pd   -0.05646    0.05583   -0.04367
 29 Au    0.10735   -0.12263   -0.11661
 30 Pd   -0.05872   -0.00768   -0.10337
 31 Pd   -0.01748    0.01663    0.03152
 32 Au    0.02785   -0.09714    0.22682
 33 Pd    0.01111   -0.00164   -0.04034
 34 Pd    0.12239   -0.05896   -0.09221
 35 Pd    0.01221   -0.02941    0.11384
 36 Pd   -0.03551   -0.04865    0.02448
 37 Pd   -0.13239    0.11241   -0.05290
 38 Pd   -0.13092   -0.07266   -0.23799

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330637    0.009615   10.170772    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.123029    2.172019   10.121258    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.558686    4.033503   10.866662    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792311    1.845954   10.898303    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.284021    3.664066   11.556645    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464281    1.451932   11.627140    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963330    3.294022   12.510081    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173291    1.079943   12.514826    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.671498    2.922826   13.318702    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.864937    0.753383   13.330771    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.406545    2.562528   14.179403    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.590424    0.358591   14.149703    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080245    2.160929   14.971472    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.307153   -0.008521   14.985751    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778137    1.818057   15.799902    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583720    4.042796   15.825461    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495188    1.445684   16.642937    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294932    3.673174   16.629311    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205088    1.090471   17.468055    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.957718    3.291100   17.560363    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901441    0.689775   18.266080    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.671397    2.937990   18.334322    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582541    0.343658   19.072453    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.413482    2.577022   19.132217    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875262    4.392836   10.112906    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671358    6.591955   10.082375    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360467    6.255119   10.843131    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.065453    5.851098   11.651859    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742164    5.509271   12.501184    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.455946    5.134017   13.336846    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.201949    4.775859   14.182427    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661498    6.620643   14.993184    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.877083    4.400002   14.973111    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379148    6.229030   15.831160    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.080259    5.877509   16.632726    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783175    5.533447   17.490584    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485284    5.142283   18.245386    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150422    4.797532   19.035825    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.930384    6.938342   18.983632    ( 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 07:03:02  -114.533786  -1.88
iter:   2 07:03:41  -121.996834  -1.78  -2.02
iter:   3 07:04:20  -113.956316  -2.10  -1.79
iter:   4 07:04:59  -112.318378  -2.92  -2.13
iter:   5 07:05:39  -112.204174  -3.26  -2.59
iter:   6 07:06:17  -112.128404c -3.87  -2.63
iter:   7 07:06:55  -112.125760c -4.25  -2.98
iter:   8 07:07:34  -112.117483c -4.48  -3.03
iter:   9 07:08:14  -112.116216c -4.66  -3.16
iter:  10 07:08:54  -112.114490c -5.11  -3.29
iter:  11 07:09:33  -112.115087c -5.18  -3.40
iter:  12 07:10:14  -112.114270c -5.10  -3.49
iter:  13 07:10:53  -112.113683c -5.55  -3.44
iter:  14 07:11:33  -112.113670c -5.92  -3.70
iter:  15 07:12:08  -112.113628c -5.64  -3.80
iter:  16 07:12:47  -112.113988c -6.10  -3.95
iter:  17 07:13:27  -112.113452c -6.32  -3.88
iter:  18 07:14:05  -112.113428c -6.65  -4.03c
iter:  19 07:14:45  -112.113212c -6.46  -4.09c
iter:  20 07:15:25  -112.113312c -7.03  -4.18c
iter:  21 07:16:03  -112.113222c -6.98  -4.26c
iter:  22 07:16:43  -112.113269c -7.04  -4.31c
iter:  23 07:17:24  -112.113232c -7.09  -4.42c
iter:  24 07:18:05  -112.113331c -7.43c -4.31c

Converged after 24 iterations.

Dipole moment: (2.042816, 0.568827, -0.098413) |e|*Ang

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

Kinetic:       -189.769301
Potential:      +24.679418
External:        +0.000000
XC:             +56.861584
Entropy (-ST):   -2.160740
Local:           -2.804663
--------------------------
Free energy:   -113.193701
Extrapolated:  -112.113331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37819    1.41662
  0   291     -0.32961    1.19804
  0   292     -0.31623    1.13298
  0   293     -0.28653    0.98529

  1   290     -0.35396    1.31169
  1   291     -0.31843    1.14380
  1   292     -0.29799    1.04256
  1   293     -0.29278    1.01653


Fermi level: -0.28947

No gap

Forces in eV/Ang:
  0 Pd    0.11619   -0.00506    0.01866
  1 Pd    0.12521   -0.07258   -0.00612
  2 Pd   -0.00349    0.01890   -0.05960
  3 Pd    0.04698    0.00626   -0.03483
  4 Au   -0.08309   -0.00533   -0.19634
  5 Pd   -0.01721    0.05283   -0.07426
  6 Pd   -0.09409    0.07038    0.11995
  7 Pd   -0.08223    0.12420    0.12255
  8 Pd    0.02188    0.00728    0.03690
  9 Pd    0.03049   -0.02238    0.03571
 10 Au   -0.04043    0.00840   -0.06623
 11 Au    0.02369    0.07324   -0.00911
 12 Pd   -0.00001    0.08643    0.07516
 13 Pd   -0.06192    0.02722   -0.00783
 14 Pd    0.06088    0.02442    0.06491
 15 Pd    0.01236   -0.07229    0.01239
 16 Pd    0.01543    0.07034   -0.02804
 17 Pd    0.01973   -0.08163   -0.04656
 18 Pd    0.03744    0.08557   -0.02818
 19 Au    0.05692    0.00989    0.13347
 20 Pd    0.04126    0.01875    0.03937
 21 Au    0.04866   -0.01241    0.11132
 22 Pd   -0.05150    0.08825   -0.00197
 23 Au    0.00066    0.04753    0.03822
 24 Pd    0.00024   -0.03947   -0.00754
 25 Pd    0.07896   -0.04380   -0.01350
 26 Pd   -0.04280    0.02148   -0.06884
 27 Pd   -0.14900   -0.05368    0.02506
 28 Pd   -0.01967   -0.01825    0.09431
 29 Au    0.00809   -0.00887   -0.03480
 30 Pd   -0.01250   -0.02882   -0.08200
 31 Pd    0.04359   -0.08616   -0.02178
 32 Au    0.00771   -0.05589    0.08920
 33 Pd    0.02101   -0.02286   -0.12476
 34 Pd    0.03734   -0.09567   -0.18429
 35 Pd    0.01754   -0.08712    0.05354
 36 Pd   -0.04085   -0.07676    0.03817
 37 Pd   -0.10323    0.06119    0.02224
 38 Pd   -0.07454   -0.01073   -0.03396

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.365672    0.011689   10.202932    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.160414    2.151095   10.133353    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551626    4.037951   10.850721    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800614    1.850401   10.893970    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.266193    3.665231   11.483811    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455928    1.459124   11.592539    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942331    3.305475   12.526761    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155254    1.097885   12.534325    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673638    2.921292   13.317473    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.862160    0.754681   13.331692    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.406797    2.568110   14.163697    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595601    0.365870   14.140425    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083902    2.167489   14.982117    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304265   -0.007297   14.983896    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783215    1.822621   15.812480    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581802    4.032637   15.834987    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499840    1.453655   16.648251    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303516    3.660443   16.624554    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219522    1.104364   17.470554    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.966370    3.291145   17.614538    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911114    0.682123   18.274842    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.674815    2.937292   18.373194    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571627    0.354638   19.070547    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.421891    2.589359   19.152559    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877197    4.384405   10.123135    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688751    6.582900   10.083110    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.346122    6.265792   10.819516    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.034380    5.838539   11.641845    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.731967    5.511041   12.509492    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.454440    5.129774   13.325645    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.203423    4.773788   14.169709    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667380    6.612901   14.992567    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.880863    4.388736   14.992163    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382212    6.225471   15.815761    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.091345    5.863635   16.602353    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789899    5.526653   17.513163    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477706    5.131236   18.248885    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.123970    4.818337   19.028164    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.905401    6.929477   18.949941    ( 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 07:19:04  -113.074498  -1.88
iter:   2 07:19:44  -115.494017  -2.20  -2.22
iter:   3 07:20:23  -113.637459  -2.44  -2.00
iter:   4 07:21:01  -112.237242  -3.23  -2.15
iter:   5 07:21:41  -112.217577  -3.66  -2.83
iter:   6 07:22:20  -112.201022c -4.15  -2.86
iter:   7 07:22:59  -112.194885c -4.21  -3.00
iter:   8 07:23:39  -112.193140c -4.44  -3.15
iter:   9 07:24:17  -112.194238c -4.75  -3.26
iter:  10 07:24:57  -112.197322c -4.96  -3.25
iter:  11 07:25:36  -112.190423c -4.86  -3.23
iter:  12 07:26:15  -112.190185c -5.35  -3.62
iter:  13 07:26:55  -112.190339c -5.69  -3.64
iter:  14 07:27:34  -112.190184c -5.75  -3.77
iter:  15 07:28:14  -112.190516c -5.84  -3.89
iter:  16 07:28:53  -112.190046c -6.29  -3.89
iter:  17 07:29:31  -112.190026c -6.35  -3.86
iter:  18 07:30:09  -112.190008c -6.65  -4.05c
iter:  19 07:30:46  -112.189858c -6.63  -4.09c
iter:  20 07:31:25  -112.189870c -6.69  -4.13c
iter:  21 07:32:04  -112.189871c -6.98  -4.27c
iter:  22 07:32:43  -112.190112c -6.72  -4.35c
iter:  23 07:33:21  -112.189911c -7.17  -4.42c
iter:  24 07:34:01  -112.189934c -7.63c -4.55c

Converged after 24 iterations.

Dipole moment: (1.448527, 0.821114, -0.127502) |e|*Ang

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

Kinetic:       -193.402814
Potential:      +27.642816
External:        +0.000000
XC:             +57.427844
Entropy (-ST):   -2.135413
Local:           -2.790073
--------------------------
Free energy:   -113.257640
Extrapolated:  -112.189934

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39103    1.40720
  0   291     -0.34600    1.20417
  0   292     -0.33012    1.12700
  0   293     -0.30236    0.98890

  1   290     -0.36811    1.30741
  1   291     -0.33256    1.13899
  1   292     -0.31187    1.03645
  1   293     -0.30191    0.98667


Fermi level: -0.30458

No gap

Forces in eV/Ang:
  0 Pd    0.04869   -0.03111   -0.06465
  1 Pd    0.02803   -0.02684   -0.00476
  2 Pd   -0.00113    0.01908   -0.02730
  3 Pd    0.02823    0.01365    0.01463
  4 Au   -0.02497   -0.05466   -0.08098
  5 Pd    0.02093    0.01255    0.01098
  6 Pd   -0.01148    0.00788    0.04145
  7 Pd    0.02195    0.03797    0.04766
  8 Pd   -0.03190    0.03461    0.01684
  9 Pd    0.01832    0.00728    0.02854
 10 Au   -0.05555    0.04136   -0.02895
 11 Au   -0.03123    0.04206   -0.02475
 12 Pd    0.00148    0.02534    0.08584
 13 Pd   -0.02566    0.02083    0.00868
 14 Pd    0.03370   -0.02823    0.07822
 15 Pd    0.05512   -0.03230   -0.00882
 16 Pd    0.02355    0.01922   -0.00200
 17 Pd    0.00342   -0.00058   -0.01745
 18 Pd    0.00244   -0.02760   -0.01982
 19 Au    0.02833    0.04918    0.05117
 20 Pd    0.00256    0.01201    0.00557
 21 Au    0.04317   -0.00274    0.04789
 22 Pd   -0.00975    0.01727   -0.06263
 23 Au   -0.01470   -0.01191   -0.02086
 24 Pd   -0.02116   -0.00569    0.00080
 25 Pd   -0.00546   -0.01248    0.04031
 26 Pd    0.03055   -0.00503    0.00312
 27 Pd   -0.04106    0.02341    0.02017
 28 Pd   -0.03258   -0.00633    0.04280
 29 Au    0.04665    0.01667   -0.06238
 30 Pd   -0.06634   -0.01735   -0.08345
 31 Pd    0.00107   -0.05171    0.02748
 32 Au    0.02026   -0.00490    0.03388
 33 Pd    0.03173   -0.04548   -0.03556
 34 Pd   -0.04771   -0.03120   -0.04614
 35 Pd   -0.01087   -0.04334   -0.01908
 36 Pd   -0.00067   -0.01027   -0.00860
 37 Pd   -0.03814    0.03209    0.00105
 38 Pd   -0.02400    0.02154    0.02938

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.383453    0.008711   10.208073    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.176264    2.140853   10.138264    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.548546    4.041764   10.842239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806316    1.853921   10.895195    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.257768    3.658845   11.448101    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455621    1.462133   11.581349    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.934808    3.309028   12.535262    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152999    1.106399   12.544862    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.669766    2.924876   13.317783    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.862234    0.757015   13.334493    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.401100    2.576001   14.154876    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.592925    0.371780   14.133176    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085840    2.170672   14.995476    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301888   -0.005069   14.984454    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787596    1.820257   15.826136    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587598    4.026453   15.837680    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504400    1.457216   16.651639    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307113    3.657639   16.621933    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.224899    1.103834   17.470100    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.972010    3.297292   17.640394    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914279    0.679665   18.278060    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.680245    2.937049   18.392678    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567344    0.358661   19.061545    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.423651    2.591565   19.157422    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875271    4.381323   10.128039    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692958    6.578796   10.089218    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.345295    6.269061   10.811997    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020470    5.838001   11.639182    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.723854    5.511728   12.515307    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.459906    5.130187   13.313564    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195609    4.771601   14.155877    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668482    6.605806   14.996761    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.884950    4.384992   15.002198    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387003    6.218739   15.808734    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.088775    5.856778   16.589471    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.790764    5.521001   17.518716    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475716    5.127716   18.247971    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.110902    4.829610   19.024119    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.893828    6.928727   18.940015    ( 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 07:35:00  -112.339155  -2.54
iter:   2 07:35:37  -112.288837  -3.09  -2.65
iter:   3 07:36:17  -112.218696c -3.77  -2.78
iter:   4 07:36:57  -112.248941c -4.21  -3.15
iter:   5 07:37:37  -112.213614c -4.51  -2.84
iter:   6 07:38:14  -112.210727c -4.81  -3.27
iter:   7 07:38:54  -112.209770c -4.91  -3.43
iter:   8 07:39:34  -112.209497c -5.30  -3.58
iter:   9 07:40:12  -112.209639c -5.44  -3.68
iter:  10 07:40:51  -112.209260c -5.73  -3.83
iter:  11 07:41:32  -112.210133c -5.72  -3.68
iter:  12 07:42:12  -112.209308c -6.23  -3.77
iter:  13 07:42:50  -112.209233c -6.38  -4.05c
iter:  14 07:43:31  -112.209221c -6.41  -4.20c
iter:  15 07:44:11  -112.209153c -6.64  -4.37c
iter:  16 07:44:49  -112.209092c -6.97  -4.46c
iter:  17 07:45:28  -112.209215c -7.36  -4.51c
iter:  18 07:46:08  -112.209090c -7.47c -4.44c

Converged after 18 iterations.

Dipole moment: (1.353006, 0.825904, -0.127041) |e|*Ang

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

Kinetic:       -194.136613
Potential:      +28.201646
External:        +0.000000
XC:             +57.572404
Entropy (-ST):   -2.125966
Local:           -2.783544
--------------------------
Free energy:   -113.272074
Extrapolated:  -112.209090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39544    1.40386
  0   291     -0.35398    1.21742
  0   292     -0.33327    1.11683
  0   293     -0.30768    0.98942

  1   290     -0.37311    1.30641
  1   291     -0.33652    1.13286
  1   292     -0.31675    1.03476
  1   293     -0.30539    0.97798


Fermi level: -0.30979

No gap

Forces in eV/Ang:
  0 Pd   -0.00254   -0.01902   -0.04822
  1 Pd   -0.00911   -0.00653   -0.00859
  2 Pd   -0.00437    0.00806   -0.00068
  3 Pd    0.01722    0.00282    0.03260
  4 Au    0.02295   -0.04229   -0.04063
  5 Pd    0.03253   -0.00921    0.02886
  6 Pd    0.00658   -0.00575    0.00499
  7 Pd    0.02841   -0.00169    0.00173
  8 Pd   -0.02492    0.04173    0.01432
  9 Pd    0.00131    0.00843    0.03571
 10 Au   -0.02555   -0.00632    0.00122
 11 Au   -0.01659    0.05093    0.01131
 12 Pd   -0.00145    0.01114    0.05308
 13 Pd   -0.03532    0.01568    0.00782
 14 Pd    0.01551   -0.02306    0.04815
 15 Pd    0.03372   -0.00670   -0.02219
 16 Pd    0.01966   -0.00682   -0.03276
 17 Pd    0.00941    0.00151    0.00040
 18 Pd   -0.01104   -0.03254    0.00365
 19 Au   -0.00409    0.02596    0.01533
 20 Pd   -0.01748    0.00553   -0.00539
 21 Au    0.01354    0.01632    0.00560
 22 Pd    0.00109   -0.01636   -0.04945
 23 Au    0.00416   -0.01255   -0.03814
 24 Pd   -0.02692    0.00331    0.00965
 25 Pd   -0.00817    0.00384    0.05415
 26 Pd    0.03456   -0.00953    0.00607
 27 Pd    0.02231    0.02965   -0.00038
 28 Pd   -0.00318   -0.00249    0.02323
 29 Au   -0.01484    0.02666   -0.05061
 30 Pd   -0.00879   -0.00367   -0.03878
 31 Pd    0.01745   -0.03467    0.00604
 32 Au   -0.02156   -0.00151    0.00691
 33 Pd    0.00583   -0.02396   -0.02288
 34 Pd   -0.03583   -0.00931    0.00327
 35 Pd   -0.01697   -0.00778   -0.02476
 36 Pd    0.00251    0.01659   -0.02320
 37 Pd   -0.00525    0.00418    0.00451
 38 Pd    0.00958    0.01269    0.03240

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.388662    0.005573   10.204204    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.180440    2.136658   10.138579    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.547208    4.043943   10.839673    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810254    1.855226   10.899597    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.257474    3.652021   11.432139    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459682    1.462090   11.581422    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932881    3.309402   12.538414    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155301    1.108917   12.548372    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.666112    2.931166   13.319603    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.862289    0.758739   13.339699    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.396490    2.578149   14.150978    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.590211    0.379531   14.131946    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086635    2.173289   15.006287    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296690   -0.002656   14.985433    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790508    1.817432   15.836674    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592891    4.023639   15.835947    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508132    1.457514   16.649213    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309700    3.656683   16.621561    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225232    1.099890   17.470683    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973515    3.302273   17.650225    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913117    0.679627   18.278465    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.683417    2.939090   18.399301    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566047    0.357988   19.052750    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.424896    2.590882   19.154085    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871312    4.380687   10.130846    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693647    6.577943   10.097927    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.349128    6.268855   10.810390    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.018757    5.841462   11.638205    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.721085    5.511888   12.519722    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.460116    5.132991   13.302999    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191999    4.770447   14.146422    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.671015    6.599366   14.998779    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.883261    4.383135   15.007279    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389079    6.213830   15.803458    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084198    5.853292   16.585880    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788759    5.518159   17.517461    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475275    5.128615   18.244895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.106038    4.833685   19.023515    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.891400    6.929803   18.940524    ( 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 07:47:08  -112.239401  -3.06
iter:   2 07:47:46  -112.647809  -3.53  -3.04
iter:   3 07:48:27  -112.218846  -3.85  -2.36
iter:   4 07:49:06  -112.217032  -4.83  -3.45
iter:   5 07:49:44  -112.217172c -5.19  -3.54
iter:   6 07:50:23  -112.216691c -5.41  -3.61
iter:   7 07:51:03  -112.216621c -5.48  -3.69
iter:   8 07:51:43  -112.216437c -5.88  -3.94
iter:   9 07:52:22  -112.216566c -6.03  -3.95
iter:  10 07:53:01  -112.216323c -6.35  -4.08c
iter:  11 07:53:41  -112.216395c -6.41  -4.23c
iter:  12 07:54:20  -112.216381c -6.75  -4.37c
iter:  13 07:54:58  -112.216310c -7.02  -4.52c
iter:  14 07:55:38  -112.216338c -7.12  -4.55c
iter:  15 07:56:17  -112.216336c -7.43c -4.66c

Converged after 15 iterations.

Dipole moment: (1.068168, 0.739575, -0.116573) |e|*Ang

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

Kinetic:       -194.273387
Potential:      +28.317518
External:        +0.000000
XC:             +57.586267
Entropy (-ST):   -2.123895
Local:           -2.784787
--------------------------
Free energy:   -113.278283
Extrapolated:  -112.216336

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39561    1.40227
  0   291     -0.35653    1.22691
  0   292     -0.33244    1.11006
  0   293     -0.30826    0.98957

  1   290     -0.37375    1.30681
  1   291     -0.33597    1.12746
  1   292     -0.31746    1.03556
  1   293     -0.30601    0.97836


Fermi level: -0.31034

No gap

Forces in eV/Ang:
  0 Pd   -0.00550   -0.00703   -0.01462
  1 Pd    0.00023   -0.00980   -0.00549
  2 Pd   -0.00404   -0.00952   -0.00458
  3 Pd    0.00369   -0.00094    0.03114
  4 Au    0.03438   -0.00570   -0.01590
  5 Pd    0.01802   -0.00603    0.01841
  6 Pd    0.00090   -0.00666   -0.00389
  7 Pd    0.01520   -0.01217   -0.00390
  8 Pd   -0.01755    0.02322    0.01781
  9 Pd   -0.00672    0.02283    0.03740
 10 Au    0.02211    0.00376    0.00097
 11 Au   -0.01689    0.01493    0.01155
 12 Pd   -0.00812   -0.01661    0.01486
 13 Pd    0.00233   -0.00060   -0.00060
 14 Pd    0.00042   -0.00099    0.02037
 15 Pd    0.00057   -0.00287   -0.01723
 16 Pd    0.00314   -0.00406   -0.01882
 17 Pd    0.00506   -0.00610   -0.00649
 18 Pd   -0.00028   -0.01578    0.00672
 19 Au   -0.01379   -0.00915    0.01088
 20 Pd   -0.01517    0.00668   -0.00605
 21 Au   -0.00050    0.01386   -0.01059
 22 Pd    0.00642   -0.00294   -0.03258
 23 Au    0.00726   -0.00854   -0.02883
 24 Pd   -0.01441    0.00216    0.01456
 25 Pd   -0.00582    0.01178    0.03965
 26 Pd    0.02691   -0.00318   -0.00291
 27 Pd    0.02491    0.01017   -0.00066
 28 Pd   -0.01537    0.00455    0.01916
 29 Au   -0.00427    0.01405   -0.01827
 30 Pd    0.00027    0.00239   -0.01938
 31 Pd   -0.00143   -0.00579   -0.00581
 32 Au   -0.02200    0.00104   -0.00653
 33 Pd   -0.00613   -0.00845   -0.02781
 34 Pd   -0.01266    0.00569    0.01420
 35 Pd   -0.00382    0.00193   -0.01330
 36 Pd   -0.00620    0.00848   -0.02120
 37 Pd    0.00295   -0.00534    0.00942
 38 Pd    0.00660    0.00397    0.01272

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.578    20.578   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     76.478    76.478   1.3% ||
Hamiltonian:                                14.952     0.065   0.0% |
 Atomic:                                     4.742     3.872   0.1% |
  XC Correction:                             0.870     0.870   0.0% |
 Calculate atomic Hamiltonians:              5.873     5.873   0.1% |
 Communicate:                                0.228     0.228   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 3.992     3.992   0.1% |
LCAO initialization:                        57.811     0.391   0.0% |
 LCAO eigensolver:                           4.614     0.002   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                 0.136     0.136   0.0% |
  Orbital Layouts:                           0.297     0.297   0.0% |
  Potential matrix:                          4.099     4.099   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              51.678    51.678   0.9% |
 Set positions (LCAO WFS):                   1.128     0.227   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.591     0.591   0.0% |
  ST tci:                                    0.240     0.240   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.434     0.434   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                5689.256   298.676   5.1% |-|
 Davidson:                                4638.083   921.471  15.6% |-----|
  Apply H:                                 489.230   478.006   8.1% |--|
   HMM T:                                   11.223    11.223   0.2% |
  Subspace diag:                           827.072     0.043   0.0% |
   calc_h_matrix:                          616.410   123.816   2.1% ||
    Apply H:                               492.595   480.518   8.2% |--|
     HMM T:                                 12.077    12.077   0.2% |
   diagonalize:                             16.175    16.175   0.3% |
   rotate_psi:                             194.443   194.443   3.3% ||
  calc. matrices:                         1734.263   757.426  12.9% |----|
   Apply H:                                976.837   954.512  16.2% |-----|
    HMM T:                                  22.325    22.325   0.4% |
  diagonalize:                             291.496   291.496   4.9% |-|
  rotate_psi:                              374.552   374.552   6.4% |--|
 Density:                                  433.143     0.008   0.0% |
  Atomic density matrices:                   1.599     1.599   0.0% |
  Mix:                                     165.243   165.243   2.8% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          266.185   266.177   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              302.915     1.471   0.0% |
  Atomic:                                   78.809    59.307   1.0% |
   XC Correction:                           19.501    19.501   0.3% |
  Calculate atomic Hamiltonians:           129.107   129.107   2.2% ||
  Communicate:                               5.844     5.844   0.1% |
  Poisson:                                   1.134     1.134   0.0% |
  XC 3D grid:                               86.550    86.550   1.5% ||
 Orthonormalize:                            16.440     0.003   0.0% |
  calc_s_matrix:                             2.522     2.522   0.0% |
  inverse-cholesky:                          0.285     0.285   0.0% |
  projections:                               9.317     9.317   0.2% |
  rotate_psi_s:                              4.312     4.312   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      30.179    30.179   0.5% |
-------------------------------------------------------------------
Total:                                              5889.725 100.0%

Memory usage: 926.94 MiB
Date: Mon Mar 27 07:56:30 2023
