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

User:   lacmarco@node503.cluster
Date:   Mon Mar 27 05:32:58 2023
Arch:   x86_64
Pid:    31782
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: 175.90 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

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

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971897    6.961004   19.080491    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:34:58  -143.952211
iter:   2 05:35:46  -134.302138  -1.35  -1.21
iter:   3 05:36:34  -144.083620  -1.27  -1.27
iter:   4 05:37:21  -138.600868  -0.98  -1.25
iter:   5 05:38:08  -125.759117  -0.74  -1.36
iter:   6 05:38:55  -115.194679  -1.72  -1.73
iter:   7 05:39:42  -113.066946  -2.12  -1.81
iter:   8 05:40:28  -112.603811  -2.23  -1.85
iter:   9 05:41:17  -114.345492  -2.20  -1.95
iter:  10 05:42:07  -111.639645  -2.64  -1.91
iter:  11 05:42:55  -111.597048  -2.80  -2.10
iter:  12 05:43:43  -111.547292c -3.05  -2.24
iter:  13 05:44:30  -111.418841c -3.42  -2.30
iter:  14 05:45:18  -111.363594c -3.44  -2.47
iter:  15 05:46:08  -111.477810c -3.53  -2.55
iter:  16 05:46:58  -111.345295c -3.87  -2.51
iter:  17 05:47:47  -111.307242c -3.99  -2.70
iter:  18 05:48:37  -111.302949c -4.18  -2.98
iter:  19 05:49:26  -111.304161c -4.23  -3.09
iter:  20 05:50:15  -111.297644c -5.03  -3.12
iter:  21 05:51:04  -111.299207c -5.08  -3.33
iter:  22 05:51:53  -111.298012c -5.19  -3.30
iter:  23 05:52:43  -111.297006c -5.54  -3.39
iter:  24 05:53:32  -111.296926c -5.76  -3.59
iter:  25 05:54:20  -111.296891c -6.08  -3.64
iter:  26 05:55:09  -111.296524c -5.96  -3.71
iter:  27 05:56:00  -111.296909c -6.34  -3.81
iter:  28 05:56:48  -111.296712c -6.06  -3.81
iter:  29 05:57:37  -111.296774c -6.55  -3.97
iter:  30 05:58:27  -111.296733c -6.73  -4.14c
iter:  31 05:59:17  -111.296830c -6.75  -4.28c
iter:  32 06:00:07  -111.296698c -7.13  -4.17c
iter:  33 06:00:56  -111.296745c -7.22  -4.44c
iter:  34 06:01:46  -111.296688c -7.87c -4.52c

Converged after 34 iterations.

Dipole moment: (-0.079938, -0.544703, -0.012961) |e|*Ang

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

Kinetic:       -178.768779
Potential:      +15.999431
External:        +0.000000
XC:             +55.368328
Entropy (-ST):   -2.167529
Local:           -2.811904
--------------------------
Free energy:   -112.380453
Extrapolated:  -111.296688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37957    1.34768
  0   291     -0.36163    1.26651
  0   292     -0.34613    1.19316
  0   293     -0.31878    1.05879

  1   290     -0.37769    1.33938
  1   291     -0.35760    1.24770
  1   292     -0.32299    1.07971
  1   293     -0.30239    0.97692


Fermi level: -0.30701

No gap

Forces in eV/Ang:
  0 Pd    0.24141    0.04844    0.59378
  1 Pd    0.16523   -0.08724    0.32685
  2 Pd   -0.16831    0.04594    0.01563
  3 Pd    0.02964    0.14917   -0.03712
  4 Au    0.04002    0.08886   -0.79287
  5 Pd   -0.16313   -0.19435   -0.35952
  6 Pd    0.00546    0.09349   -0.22250
  7 Pd   -0.10293   -0.20080   -0.22519
  8 Pd    0.01084   -0.03592   -0.31573
  9 Au    0.10359    0.05794   -0.20829
 10 Au   -0.00913   -0.34109   -0.06641
 11 Pd    0.07186   -0.18020    0.11008
 12 Pd   -0.02552   -0.03395   -0.00072
 13 Pd   -0.18565    0.00292   -0.07001
 14 Pd    0.04260   -0.08735    0.18860
 15 Au   -0.10665   -0.08017    0.23551
 16 Pd   -0.08782   -0.32520    0.15381
 17 Au    0.33549    0.01808    0.39380
 18 Pd    0.15743    0.09699    0.29438
 19 Pd    0.13598   -0.08257    0.41732
 20 Pd    0.14721    0.06763    0.08252
 21 Pd   -0.05388   -0.13944    0.07035
 22 Pd   -0.16846    0.05898   -0.12504
 23 Pd   -0.07170    0.06503   -0.13402
 24 Pd    0.01463   -0.00023    0.26308
 25 Pd   -0.06997   -0.05466   -0.00947
 26 Pd    0.02383    0.11413   -0.12533
 27 Pd   -0.03641    0.03741   -0.30092
 28 Pd   -0.15077   -0.16471   -0.28688
 29 Pd    0.09650    0.05865   -0.19447
 30 Pd    0.12738    0.38271   -0.03485
 31 Au   -0.01365    0.32902    0.12427
 32 Au   -0.36273   -0.12567   -0.10994
 33 Pd    0.21067    0.30014   -0.03530
 34 Pd   -0.01145    0.05739    0.04584
 35 Pd    0.01711    0.03405    0.54730
 36 Pd   -0.00509    0.05518    0.13821
 37 Pd   -0.09847   -0.00237   -0.28666
 38 Au   -0.08193   -0.03582   -0.14482

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303789    0.004844   10.128392    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091003    2.189488   10.101699    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.570568    4.034649   10.889802    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795531    1.846760   10.884527    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.283650    3.672572   11.628178    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468503    1.446040   11.671512    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972442    3.306667   12.504440    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166772    1.079026   12.504171    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691067    2.927357   13.314342    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905510    0.738531   13.325085    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.381319    2.530471   14.158498    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594586    0.348349   14.176148    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071929    2.194816   14.984292    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261083    0.000292   14.977363    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796827    1.823108   15.822450    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.576734    4.022038   15.827141    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.476033    1.432955   16.638196    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.313197    3.665494   16.662195    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192807    1.108805   17.471479    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985495    3.289061   17.483772    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909872    0.739500   18.269517    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684595    2.917005   18.268301    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570554    0.372267   19.067987    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375062    2.571083   19.067089    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870776    4.396401   10.095322    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657148    6.589169   10.068066    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.384615    6.239680   10.875706    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.070840    5.865639   11.677372    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751652    5.479059   12.498002    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494465    5.135026   13.326467    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189802    4.801063   14.161654    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.662781    6.627537   14.996792    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.833040    4.383857   14.973371    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.403299    6.258281   15.800060    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.073336    5.867637   16.627400    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.768440    5.498935   17.496770    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484307    5.134678   18.275086    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.167217    4.762555   19.051825    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.963704    6.957422   19.066009    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:03:02  -120.610600  -1.36
iter:   2 06:03:52  -155.527946  -1.09  -1.74
iter:   3 06:04:41  -116.449815  -1.55  -1.40
iter:   4 06:05:31  -113.326551  -2.23  -1.95
iter:   5 06:06:22  -112.163157  -2.67  -2.12
iter:   6 06:07:12  -111.818202  -3.52  -2.29
iter:   7 06:08:02  -111.657210  -2.85  -2.47
iter:   8 06:08:53  -111.596516c -3.96  -2.60
iter:   9 06:09:44  -111.574455c -3.57  -2.73
iter:  10 06:10:35  -111.561240c -4.05  -2.86
iter:  11 06:11:27  -111.569271c -4.53  -3.01
iter:  12 06:12:19  -111.560417c -4.81  -2.96
iter:  13 06:13:11  -111.556609c -4.52  -3.08
iter:  14 06:14:02  -111.556811c -4.85  -3.31
iter:  15 06:14:53  -111.556659c -5.15  -3.34
iter:  16 06:15:46  -111.555671c -5.36  -3.51
iter:  17 06:16:38  -111.555638c -5.24  -3.65
iter:  18 06:17:29  -111.555434c -5.57  -3.78
iter:  19 06:18:21  -111.555548c -5.90  -3.83
iter:  20 06:19:13  -111.555115c -6.26  -3.82
iter:  21 06:20:05  -111.555182c -6.64  -3.96
iter:  22 06:20:58  -111.555034c -6.36  -4.09c
iter:  23 06:21:49  -111.555127c -6.68  -4.22c
iter:  24 06:22:41  -111.555124c -6.99  -4.34c
iter:  25 06:23:33  -111.555178c -7.07  -4.43c
iter:  26 06:24:25  -111.555206c -7.04  -4.45c
iter:  27 06:25:16  -111.555215c -7.54c -4.50c

Converged after 27 iterations.

Dipole moment: (0.855881, -0.180876, -0.053812) |e|*Ang

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

Kinetic:       -181.336148
Potential:      +17.939855
External:        +0.000000
XC:             +55.753552
Entropy (-ST):   -2.161132
Local:           -2.831908
--------------------------
Free energy:   -112.635781
Extrapolated:  -111.555215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38540    1.35086
  0   291     -0.36806    1.27262
  0   292     -0.34751    1.17515
  0   293     -0.31866    1.03269

  1   290     -0.37795    1.31775
  1   291     -0.35586    1.21526
  1   292     -0.32526    1.06559
  1   293     -0.30602    0.96950


Fermi level: -0.31212

No gap

Forces in eV/Ang:
  0 Pd    0.14608    0.00460    0.23243
  1 Pd    0.17313   -0.08353    0.09779
  2 Pd   -0.01376    0.03866   -0.05723
  3 Pd    0.03567    0.03908   -0.12376
  4 Au   -0.08218   -0.00660   -0.34304
  5 Pd   -0.09337   -0.01540   -0.21854
  6 Pd   -0.15113    0.00808   -0.00752
  7 Pd   -0.03715    0.03577    0.06503
  8 Pd    0.07566    0.01607   -0.00226
  9 Au   -0.02439    0.01508   -0.02050
 10 Au    0.03251    0.12692   -0.08199
 11 Pd   -0.03640   -0.00444   -0.07540
 12 Pd   -0.08341    0.01164   -0.06429
 13 Pd    0.08040   -0.02346   -0.00281
 14 Pd    0.01399    0.06853   -0.02903
 15 Au    0.02832    0.06581   -0.02114
 16 Pd    0.10750    0.01097    0.04024
 17 Au   -0.01431   -0.04647   -0.17755
 18 Pd    0.11050    0.02608    0.17836
 19 Pd    0.17718   -0.00737    0.27411
 20 Pd    0.05690   -0.01820    0.15004
 21 Pd   -0.01576   -0.03619    0.12404
 22 Pd   -0.08598    0.03721    0.03527
 23 Pd   -0.10181    0.00505   -0.01160
 24 Pd   -0.00804   -0.03949    0.02008
 25 Pd    0.07679   -0.05566   -0.04630
 26 Pd   -0.02183    0.07521   -0.14707
 27 Pd   -0.14453   -0.03127   -0.12522
 28 Pd   -0.01965    0.03488    0.07556
 29 Pd    0.03755   -0.08736    0.00902
 30 Pd   -0.14701   -0.04777   -0.12647
 31 Au   -0.09744   -0.13925    0.02230
 32 Au    0.07828    0.00484    0.07363
 33 Pd   -0.03648   -0.10939   -0.01212
 34 Pd    0.14231    0.01470    0.01149
 35 Pd    0.04318   -0.02274    0.23492
 36 Pd   -0.03495    0.05125    0.05372
 37 Pd   -0.03253    0.07132   -0.01592
 38 Au   -0.13503    0.00946   -0.01600

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328380    0.006787   10.173521    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116689    2.176880   10.122891    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564085    4.040642   10.883321    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800697    1.855760   10.868484    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.274848    3.674316   11.563962    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452532    1.438614   11.634769    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954305    3.310320   12.497161    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159328    1.077608   12.505597    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700536    2.928274   13.305032    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905522    0.742015   13.316642    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.384992    2.536072   14.146673    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592237    0.342654   14.170172    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061102    2.195254   14.976490    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265502   -0.002465   14.975020    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799740    1.828903   15.824335    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.577109    4.027710   15.831323    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486532    1.424975   16.647469    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.321067    3.660387   16.651974    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210689    1.114738   17.501493    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010834    3.285806   17.528896    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920973    0.739233   18.290041    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681145    2.908634   18.285329    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555324    0.378459   19.068677    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.360687    2.573556   19.061849    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870222    4.391614   10.105282    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664441    6.580867   10.062191    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382655    6.252051   10.854316    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.052303    5.862925   11.653602    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.744958    5.478567   12.498937    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.501773    5.126130   13.321993    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175653    4.806234   14.145348    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.650595    6.620098   15.003049    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.832134    4.380845   14.979137    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.404913    6.253631   15.797583    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090234    5.871058   16.630102    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774157    5.497157   17.540870    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479930    5.142461   18.285545    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.160462    4.771121   19.041693    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.945014    6.957542   19.059928    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:26:33  -115.695625  -1.75
iter:   2 06:27:25  -137.564196  -1.41  -1.90
iter:   3 06:28:17  -113.978885  -1.89  -1.55
iter:   4 06:29:08  -112.235320  -2.53  -2.13
iter:   5 06:30:01  -111.768908  -3.13  -2.37
iter:   6 06:30:53  -111.737877  -3.99  -2.62
iter:   7 06:31:45  -111.679076c -3.60  -2.72
iter:   8 06:32:36  -111.670379c -4.39  -2.94
iter:   9 06:33:28  -111.663547c -4.22  -3.01
iter:  10 06:34:20  -111.661300c -4.66  -3.17
iter:  11 06:35:11  -111.661106c -5.05  -3.30
iter:  12 06:36:03  -111.661199c -4.85  -3.34
iter:  13 06:36:55  -111.659335c -5.48  -3.42
iter:  14 06:37:47  -111.659180c -5.77  -3.69
iter:  15 06:38:38  -111.659032c -5.79  -3.60
iter:  16 06:39:28  -111.658460c -5.83  -3.82
iter:  17 06:40:18  -111.658543c -6.12  -4.02c
iter:  18 06:41:10  -111.658604c -6.63  -4.14c
iter:  19 06:42:02  -111.658638c -6.63  -4.19c
iter:  20 06:42:53  -111.658509c -6.63  -4.07c
iter:  21 06:43:45  -111.658601c -7.02  -4.35c
iter:  22 06:44:35  -111.658556c -7.22  -4.51c
iter:  23 06:45:26  -111.658604c -7.57c -4.58c

Converged after 23 iterations.

Dipole moment: (1.251898, 0.109916, -0.084170) |e|*Ang

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

Kinetic:       -185.019939
Potential:      +20.909664
External:        +0.000000
XC:             +56.354725
Entropy (-ST):   -2.142695
Local:           -2.831706
--------------------------
Free energy:   -112.729951
Extrapolated:  -111.658604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39388    1.34972
  0   291     -0.37995    1.28717
  0   292     -0.35532    1.17068
  0   293     -0.32092    1.00032

  1   290     -0.38388    1.30510
  1   291     -0.36322    1.20870
  1   292     -0.33309    1.06110
  1   293     -0.31059    0.94873


Fermi level: -0.32085

No gap

Forces in eV/Ang:
  0 Pd    0.08551   -0.01847   -0.02295
  1 Pd    0.11875   -0.08590   -0.03088
  2 Pd    0.01568    0.04483   -0.05619
  3 Pd    0.02745    0.00246   -0.05293
  4 Au   -0.11304   -0.05171   -0.17412
  5 Pd   -0.01324    0.07593   -0.07798
  6 Pd   -0.07085    0.02370    0.11338
  7 Pd   -0.01994    0.08749    0.15873
  8 Pd   -0.00033    0.00790    0.02805
  9 Au   -0.03272   -0.00032    0.03696
 10 Au   -0.04007    0.05574   -0.12077
 11 Pd   -0.00532    0.09303   -0.07855
 12 Pd    0.03322   -0.00339    0.02694
 13 Pd    0.01096   -0.00938   -0.00221
 14 Pd   -0.02807   -0.01052   -0.02645
 15 Au    0.02974    0.00448    0.02769
 16 Pd    0.07216    0.06403   -0.06006
 17 Au    0.01615   -0.01504   -0.10330
 18 Pd    0.10751    0.04022    0.06544
 19 Pd    0.03549    0.03125    0.10129
 20 Pd   -0.00962   -0.06065    0.05317
 21 Pd    0.04507    0.02748    0.06094
 22 Pd   -0.01332   -0.01174    0.04454
 23 Pd   -0.05275    0.03787   -0.00043
 24 Pd    0.00047   -0.02287   -0.02865
 25 Pd    0.10554   -0.04300    0.00295
 26 Pd   -0.06560    0.02509   -0.09504
 27 Pd   -0.12414   -0.04678    0.02988
 28 Pd   -0.00477    0.04486    0.08896
 29 Pd   -0.02173   -0.01204   -0.04614
 30 Pd   -0.02439   -0.08371   -0.09564
 31 Au    0.00574   -0.03955    0.04565
 32 Au    0.01928   -0.04062    0.08455
 33 Pd   -0.04894   -0.07513    0.00338
 34 Pd    0.07586   -0.06081   -0.05173
 35 Pd    0.05637   -0.02460    0.10038
 36 Pd    0.00140   -0.01295    0.00470
 37 Pd   -0.05394    0.02905   -0.00711
 38 Au   -0.12385    0.04183    0.07898

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.355932    0.005547   10.198610    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.148462    2.156821   10.132412    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.560866    4.050890   10.872256    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807580    1.862451   10.853227    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.254393    3.668528   11.496694    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.441176    1.444022   11.601461    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936217    3.317230   12.507991    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151362    1.087047   12.526894    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704361    2.929197   13.299885    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.902328    0.744409   13.315259    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.379938    2.540593   14.121821    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591843    0.351691   14.157563    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061649    2.194250   14.977689    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265443   -0.004956   14.972443    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797254    1.827849   15.824456    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.579926    4.029105   15.841743    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500309    1.425829   16.644512    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.332985    3.656379   16.639169    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.237519    1.125199   17.528988    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.028815    3.287907   17.570214    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926541    0.730856   18.307929    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685885    2.907083   18.302855    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544143    0.380126   19.073599    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.345454    2.581701   19.057222    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870356    4.386153   10.109594    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682566    6.569847   10.060197    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372017    6.262952   10.828694    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024883    5.855213   11.643412    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.738768    5.482334   12.507898    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503007    5.121888   13.309329    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.168724    4.802276   14.123309    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.646513    6.617186   15.015004    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.827982    4.370914   14.992611    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401806    6.245657   15.796489    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.108517    5.863895   16.623872    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785571    5.493236   17.584096    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478357    5.144482   18.292947    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147493    4.778974   19.031239    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.916722    6.963497   19.067272    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:46:42  -113.753123  -1.84
iter:   2 06:47:33  -120.115226  -1.84  -2.05
iter:   3 06:48:24  -113.546562  -2.19  -1.82
iter:   4 06:49:14  -111.850334  -2.95  -2.14
iter:   5 06:50:05  -111.786759  -3.37  -2.65
iter:   6 06:50:57  -111.742978c -4.03  -2.70
iter:   7 06:51:47  -111.732289c -4.37  -2.93
iter:   8 06:52:37  -111.725444c -4.19  -3.05
iter:   9 06:53:28  -111.723199c -4.72  -3.21
iter:  10 06:54:19  -111.721971c -4.82  -3.33
iter:  11 06:55:11  -111.721093c -5.16  -3.49
iter:  12 06:56:00  -111.722142c -5.52  -3.58
iter:  13 06:56:52  -111.720532c -5.56  -3.53
iter:  14 06:57:44  -111.720642c -5.59  -3.86
iter:  15 06:58:35  -111.720415c -6.26  -4.04c
iter:  16 06:59:26  -111.720586c -6.41  -4.06c
iter:  17 07:00:18  -111.720539c -6.63  -4.18c
iter:  18 07:01:10  -111.720559c -6.63  -4.29c
iter:  19 07:02:01  -111.720641c -7.05  -4.37c
iter:  20 07:02:51  -111.720597c -7.29  -4.36c
iter:  21 07:03:42  -111.720620c -7.42c -4.54c

Converged after 21 iterations.

Dipole moment: (0.629120, 0.013764, -0.068352) |e|*Ang

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

Kinetic:       -189.423377
Potential:      +24.532569
External:        +0.000000
XC:             +57.063096
Entropy (-ST):   -2.120793
Local:           -2.832510
--------------------------
Free energy:   -112.781017
Extrapolated:  -111.720620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40803    1.35962
  0   291     -0.39478    1.30064
  0   292     -0.36714    1.17032
  0   293     -0.32813    0.97700

  1   290     -0.39183    1.28717
  1   291     -0.37531    1.20972
  1   292     -0.34647    1.06855
  1   293     -0.31624    0.91771


Fermi level: -0.33274

No gap

Forces in eV/Ang:
  0 Pd    0.04015   -0.02036   -0.08089
  1 Pd    0.02774   -0.05339   -0.03323
  2 Pd   -0.02408    0.01638   -0.05236
  3 Pd    0.01898   -0.00335    0.02612
  4 Au   -0.01056   -0.06710   -0.06332
  5 Pd    0.04640    0.04322   -0.01323
  6 Pd   -0.00254    0.00528    0.04276
  7 Pd    0.01630    0.02795    0.02983
  8 Pd   -0.07825    0.03336    0.02553
  9 Au   -0.01750    0.00183    0.02478
 10 Au   -0.02782    0.06805   -0.03153
 11 Pd   -0.02297    0.04673   -0.03635
 12 Pd    0.01610   -0.03015    0.08584
 13 Pd   -0.01332   -0.00192    0.03535
 14 Pd    0.01023   -0.03297    0.03452
 15 Au    0.00606   -0.03552   -0.01285
 16 Pd    0.02071    0.02120   -0.05872
 17 Au    0.00425   -0.01382   -0.06425
 18 Pd    0.00109    0.00115    0.02395
 19 Pd   -0.02286    0.03536    0.00045
 20 Pd   -0.00956   -0.02702    0.00057
 21 Pd    0.03324    0.00725   -0.00332
 22 Pd    0.04232   -0.02208   -0.01687
 23 Pd    0.01803    0.02208   -0.00720
 24 Pd   -0.00618    0.00353   -0.00097
 25 Pd    0.02999    0.00243    0.04014
 26 Pd   -0.01996   -0.00377   -0.03304
 27 Pd   -0.03914   -0.00511    0.04068
 28 Pd   -0.02034    0.02189    0.05008
 29 Pd   -0.02628    0.04747   -0.03618
 30 Pd   -0.02144   -0.04441   -0.03204
 31 Au    0.01112   -0.05238    0.03904
 32 Au    0.06865   -0.00170    0.06702
 33 Pd    0.03138   -0.01164   -0.02198
 34 Pd    0.01035    0.00511   -0.01946
 35 Pd   -0.01375    0.01890    0.00714
 36 Pd    0.03652   -0.03828   -0.01114
 37 Pd   -0.04334   -0.00390    0.00902
 38 Au   -0.06891    0.04110    0.04241

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.369421    0.003063   10.199360    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.160976    2.144730   10.133126    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.555957    4.055623   10.862897    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811900    1.864652   10.852050    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.248560    3.659318   11.467125    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442907    1.449153   11.588749    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.930763    3.319845   12.513965    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150911    1.091541   12.533986    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695994    2.933635   13.300235    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899841    0.745629   13.316638    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.375792    2.549625   14.111829    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588808    0.358155   14.150349    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062616    2.190120   14.988146    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263562   -0.005930   14.976055    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798565    1.823725   15.829740    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.580902    4.025106   15.843182    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506260    1.426813   16.637886    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.337607    3.653407   16.628826    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.244877    1.128171   17.541117    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.032193    3.292230   17.583784    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.927952    0.726060   18.313631    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690486    2.906410   18.307589    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545439    0.378420   19.071975    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343299    2.586486   19.054474    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869576    4.385124   10.112148    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690224    6.567130   10.064366    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367401    6.266093   10.817183    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012851    5.853005   11.643355    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.733840    5.485238   12.515115    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500922    5.126506   13.301278    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163667    4.797642   14.113400    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.645901    6.610232   15.023248    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.834779    4.368175   15.003907    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.406147    6.243227   15.793089    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.114864    5.863802   16.620673    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.786510    5.494889   17.599196    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482305    5.140906   18.294388    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.138546    4.780769   19.028517    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.900533    6.969758   19.072951    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:04:59  -111.989903  -2.61
iter:   2 07:05:50  -112.853714  -2.78  -2.50
iter:   3 07:06:40  -112.286759  -3.01  -2.21
iter:   4 07:07:30  -111.744755  -3.70  -2.33
iter:   5 07:08:20  -111.742266  -4.47  -3.23
iter:   6 07:09:10  -111.740330c -4.94  -3.30
iter:   7 07:10:00  -111.739289c -4.76  -3.41
iter:   8 07:10:50  -111.738140c -5.35  -3.60
iter:   9 07:11:42  -111.737915c -5.52  -3.70
iter:  10 07:12:33  -111.739204c -5.71  -3.80
iter:  11 07:13:24  -111.737596c -6.02  -3.63
iter:  12 07:14:14  -111.737695c -6.24  -4.06c
iter:  13 07:15:05  -111.737603c -6.55  -4.22c
iter:  14 07:15:56  -111.737676c -6.62  -4.32c
iter:  15 07:16:45  -111.737623c -6.96  -4.44c
iter:  16 07:17:37  -111.737603c -7.19  -4.52c
iter:  17 07:18:28  -111.737640c -7.52c -4.44c

Converged after 17 iterations.

Dipole moment: (0.459682, -0.044967, -0.059249) |e|*Ang

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

Kinetic:       -190.975601
Potential:      +25.802769
External:        +0.000000
XC:             +57.320152
Entropy (-ST):   -2.112826
Local:           -2.828545
--------------------------
Free energy:   -112.794053
Extrapolated:  -111.737640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41500    1.36575
  0   291     -0.40031    1.30048
  0   292     -0.37330    1.17323
  0   293     -0.33361    0.97656

  1   290     -0.39513    1.27674
  1   291     -0.38111    1.21081
  1   292     -0.35373    1.07700
  1   293     -0.31932    0.90538


Fermi level: -0.33830

No gap

Forces in eV/Ang:
  0 Pd    0.00735   -0.02028   -0.05190
  1 Pd    0.00306   -0.02127   -0.03406
  2 Pd   -0.01361   -0.00555   -0.01544
  3 Pd    0.01408   -0.00328    0.03439
  4 Au    0.01879   -0.02254   -0.02109
  5 Pd    0.03956    0.00608    0.01459
  6 Pd   -0.00042   -0.00221    0.01552
  7 Pd    0.00011   -0.00199   -0.00750
  8 Pd   -0.03873    0.02621    0.00609
  9 Au   -0.01825    0.00915    0.03614
 10 Au   -0.01261    0.01853   -0.02786
 11 Pd   -0.00145    0.03072   -0.02263
 12 Pd    0.02455   -0.02715    0.04968
 13 Pd   -0.02080    0.01061    0.01415
 14 Pd   -0.00211   -0.03474    0.03613
 15 Au    0.02021   -0.01626   -0.00360
 16 Pd    0.00471    0.00819   -0.03070
 17 Au   -0.00163    0.00864   -0.00500
 18 Pd   -0.02749   -0.00636    0.00988
 19 Pd   -0.02779    0.01804   -0.01607
 20 Pd    0.00595   -0.00571   -0.00920
 21 Pd    0.00975   -0.00137   -0.01686
 22 Pd    0.01651   -0.00353   -0.03655
 23 Pd    0.03388    0.01020   -0.00980
 24 Pd   -0.02129    0.00907    0.00705
 25 Pd   -0.01285    0.01272    0.02678
 26 Pd    0.02211   -0.01724   -0.00297
 27 Pd    0.00994    0.01684    0.00542
 28 Pd   -0.02300    0.01252    0.01711
 29 Pd   -0.01902    0.02601   -0.03756
 30 Pd    0.01931   -0.01146   -0.00418
 31 Au    0.02209   -0.01649    0.02527
 32 Au   -0.00809   -0.00738    0.03411
 33 Pd    0.02553   -0.00605   -0.01832
 34 Pd   -0.01477    0.00400    0.00492
 35 Pd   -0.01954    0.01941   -0.00370
 36 Pd    0.01470   -0.02302   -0.03268
 37 Pd   -0.01519   -0.01935    0.00444
 38 Au   -0.02359    0.02107    0.02743

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.374753   -0.000393   10.193630    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.165724    2.138158   10.129036    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552836    4.056307   10.858030    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815189    1.864961   10.855717    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.249043    3.653814   11.454616    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448268    1.451303   11.586257    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928309    3.320261   12.517787    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150535    1.092750   12.535391    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689043    2.938487   13.301218    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.896457    0.747300   13.322011    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373142    2.555264   14.104742    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587658    0.364201   14.144807    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065870    2.185388   14.997269    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260707   -0.004832   14.978869    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798592    1.818257   15.835831    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.584223    4.022291   15.842964    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509164    1.428414   16.632108    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.338431    3.653604   16.624352    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.243695    1.128240   17.546637    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.030263    3.295815   17.586675    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.929455    0.723867   18.314740    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692954    2.905899   18.307251    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547495    0.377726   19.066772    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.346799    2.589175   19.052370    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866346    4.385858   10.113804    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690952    6.567828   10.068836    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369131    6.264936   10.812906    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010216    5.854548   11.643394    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.729304    5.488006   12.519898    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497934    5.130685   13.294027    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.164238    4.794450   14.109458    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.648282    6.605332   15.029001    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.835749    4.366412   15.012029    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.410421    6.240951   15.789643    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.115345    5.864281   16.620557    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784391    5.497810   17.603950    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485088    5.137111   18.290473    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.133964    4.778979   19.028375    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.892259    6.974359   19.078243    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:19:44  -111.848703  -3.08
iter:   2 07:20:35  -114.522193  -2.80  -2.66
iter:   3 07:21:28  -111.782381  -3.20  -2.02
iter:   4 07:22:19  -111.745527  -4.07  -2.93
iter:   5 07:23:11  -111.745472c -4.79  -3.46
iter:   6 07:24:01  -111.744298c -5.35  -3.51
iter:   7 07:24:51  -111.744352c -5.24  -3.68
iter:   8 07:25:43  -111.744036c -5.84  -3.87
iter:   9 07:26:33  -111.743956c -6.05  -4.00
iter:  10 07:27:23  -111.743690c -6.37  -4.03c
iter:  11 07:28:13  -111.743790c -6.44  -4.11c
iter:  12 07:29:05  -111.743694c -6.77  -4.34c
iter:  13 07:29:56  -111.743734c -7.00  -4.36c
iter:  14 07:30:44  -111.743694c -7.23  -4.61c
iter:  15 07:31:36  -111.743723c -7.43c -4.65c

Converged after 15 iterations.

Dipole moment: (0.294405, -0.132729, -0.048680) |e|*Ang

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

Kinetic:       -191.476417
Potential:      +26.217254
External:        +0.000000
XC:             +57.394788
Entropy (-ST):   -2.111524
Local:           -2.823586
--------------------------
Free energy:   -112.799485
Extrapolated:  -111.743723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41623    1.36629
  0   291     -0.40053    1.29647
  0   292     -0.37485    1.17540
  0   293     -0.33481    0.97708

  1   290     -0.39510    1.27154
  1   291     -0.38208    1.21021
  1   292     -0.35621    1.08387
  1   293     -0.31967    0.90169


Fermi level: -0.33940

No gap

Forces in eV/Ang:
  0 Pd   -0.00447   -0.01150   -0.01631
  1 Pd    0.00523   -0.00207   -0.01163
  2 Pd   -0.00221   -0.00685    0.00033
  3 Pd    0.00130   -0.00411    0.03070
  4 Au    0.02466    0.01086   -0.00806
  5 Pd    0.00980   -0.00604    0.00635
  6 Pd   -0.00586   -0.00675   -0.00473
  7 Pd   -0.00358   -0.00721   -0.01597
  8 Pd   -0.01195    0.01376    0.00514
  9 Au    0.00004    0.00424    0.01270
 10 Au    0.01716    0.00079   -0.01655
 11 Pd    0.00057    0.00030   -0.00743
 12 Pd   -0.00796   -0.01307    0.01930
 13 Pd   -0.00623    0.00835    0.00167
 14 Pd    0.00643   -0.00546    0.02045
 15 Au   -0.00580   -0.00777   -0.01103
 16 Pd   -0.00323   -0.00277   -0.00911
 17 Au    0.01263    0.00155    0.00257
 18 Pd   -0.01193   -0.00698    0.00542
 19 Pd   -0.01300   -0.00582    0.00014
 20 Pd    0.00137    0.00414   -0.00111
 21 Pd   -0.00235    0.00088   -0.01352
 22 Pd    0.00499    0.00133   -0.03262
 23 Pd    0.01803   -0.00452   -0.00671
 24 Pd   -0.01489   -0.00205    0.01745
 25 Pd   -0.00736    0.00656    0.02682
 26 Pd    0.01250   -0.00403    0.00847
 27 Pd    0.01762    0.01035   -0.00496
 28 Pd   -0.02230    0.00080    0.00657
 29 Pd    0.00731    0.00982   -0.02440
 30 Pd    0.00983    0.01445   -0.00439
 31 Au   -0.00275   -0.00837    0.01870
 32 Au   -0.01918   -0.00546    0.00998
 33 Pd    0.02143    0.00290   -0.02900
 34 Pd   -0.01607    0.01082    0.02210
 35 Pd   -0.00986    0.00927    0.00497
 36 Pd   -0.00530    0.00010   -0.02381
 37 Pd    0.00813   -0.00477    0.00233
 38 Au   -0.00216    0.00153    0.02038

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.674    18.674   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     95.823    95.823   1.3% ||
Hamiltonian:                                14.523     0.062   0.0% |
 Atomic:                                     2.334     1.245   0.0% |
  XC Correction:                             1.089     1.089   0.0% |
 Calculate atomic Hamiltonians:              7.625     7.625   0.1% |
 Communicate:                                0.045     0.045   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 4.397     4.397   0.1% |
LCAO initialization:                        62.065     0.416   0.0% |
 LCAO eigensolver:                           5.447     0.001   0.0% |
  Calculate projections:                     0.044     0.044   0.0% |
  DenseAtomicCorrection:                     0.041     0.041   0.0% |
  Distribute overlap matrix:                 0.382     0.382   0.0% |
  Orbital Layouts:                           0.335     0.335   0.0% |
  Potential matrix:                          4.613     4.613   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              54.765    54.765   0.8% |
 Set positions (LCAO WFS):                   1.437     0.340   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.676     0.676   0.0% |
  ST tci:                                    0.326     0.326   0.0% |
  mktci:                                     0.092     0.092   0.0% |
PWDescriptor:                                0.464     0.464   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                6907.775   151.303   2.1% ||
 Davidson:                                5961.730  1254.784  17.6% |------|
  Apply H:                                 520.926   511.568   7.2% |--|
   HMM T:                                    9.358     9.358   0.1% |
  Subspace diag:                          1004.420     0.031   0.0% |
   calc_h_matrix:                          701.307   182.097   2.6% ||
    Apply H:                               519.210   509.788   7.1% |--|
     HMM T:                                  9.422     9.422   0.1% |
   diagonalize:                             21.297    21.297   0.3% |
   rotate_psi:                             281.785   281.785   3.9% |-|
  calc. matrices:                         2224.164  1172.082  16.4% |------|
   Apply H:                               1052.081  1033.166  14.5% |-----|
    HMM T:                                  18.915    18.915   0.3% |
  diagonalize:                             388.922   388.922   5.5% |-|
  rotate_psi:                              568.515   568.515   8.0% |--|
 Density:                                  462.583     0.006   0.0% |
  Atomic density matrices:                   1.375     1.375   0.0% |
  Mix:                                     183.813   183.813   2.6% ||
  Multipole moments:                         0.140     0.140   0.0% |
  Pseudo density:                          277.249   277.244   3.9% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              308.263     1.435   0.0% |
  Atomic:                                   50.066    27.660   0.4% |
   XC Correction:                           22.406    22.406   0.3% |
  Calculate atomic Hamiltonians:           159.182   159.182   2.2% ||
  Communicate:                               0.862     0.862   0.0% |
  Poisson:                                   1.153     1.153   0.0% |
  XC 3D grid:                               95.565    95.565   1.3% ||
 Orthonormalize:                            23.896     0.002   0.0% |
  calc_s_matrix:                             4.098     4.098   0.1% |
  inverse-cholesky:                          0.400     0.400   0.0% |
  projections:                              12.998    12.998   0.2% |
  rotate_psi_s:                              6.397     6.397   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.641    35.641   0.5% |
-------------------------------------------------------------------
Total:                                              7134.999 100.0%

Memory usage: 937.35 MiB
Date: Mon Mar 27 07:31:53 2023
