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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 04:52:12 2023
Arch:   x86_64
Pid:    5432
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: -8766591.846592

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: 464.56 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: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 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: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     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 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Au    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 Au     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 04:54:14  -145.220757
iter:   2 04:54:47  -134.975812  -1.31  -1.20
iter:   3 04:55:19  -128.927506  -1.50  -1.27
iter:   4 04:55:52  -122.391311  -0.68  -1.32
iter:   5 04:56:24  -126.770257  -1.35  -1.60
iter:   6 04:56:57  -115.415871  -1.89  -1.61
iter:   7 04:57:31  -113.179944  -2.19  -1.82
iter:   8 04:58:04  -112.424491  -2.16  -1.91
iter:   9 04:58:38  -112.482028  -2.46  -2.03
iter:  10 04:59:11  -112.178084  -3.02  -2.09
iter:  11 04:59:45  -112.070428  -3.31  -2.15
iter:  12 05:00:18  -111.898256c -2.72  -2.22
iter:  13 05:00:51  -111.906754c -3.38  -2.45
iter:  14 05:01:25  -111.877834c -3.65  -2.55
iter:  15 05:01:56  -111.922272c -3.77  -2.66
iter:  16 05:02:26  -111.871247c -3.81  -2.59
iter:  17 05:03:00  -111.859916c -4.43  -2.78
iter:  18 05:03:34  -111.850371c -4.11  -2.87
iter:  19 05:04:07  -111.851469c -4.54  -3.11
iter:  20 05:04:41  -111.851050c -5.05  -3.27
iter:  21 05:05:15  -111.850419c -5.07  -3.40
iter:  22 05:05:50  -111.851666c -5.44  -3.57
iter:  23 05:06:24  -111.850076c -5.71  -3.47
iter:  24 05:06:58  -111.849681c -6.02  -3.71
iter:  25 05:07:32  -111.849656c -6.11  -3.83
iter:  26 05:08:06  -111.849354c -5.99  -3.87
iter:  27 05:08:40  -111.849377c -6.54  -4.07c
iter:  28 05:09:14  -111.849451c -6.89  -4.14c
iter:  29 05:09:50  -111.849567c -6.96  -4.19c
iter:  30 05:10:36  -111.849565c -7.17  -4.10c
iter:  31 05:11:22  -111.849591c -7.40  -4.26c
iter:  32 05:12:08  -111.849604c -7.43c -4.32c

Converged after 32 iterations.

Dipole moment: (-0.515851, 0.421391, -0.066207) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -189.417534
Potential:      +27.882073
External:        +0.000000
XC:             +53.289927
Entropy (-ST):   -2.103119
Local:           -2.552511
--------------------------
Free energy:   -112.901164
Extrapolated:  -111.849604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42969    1.48046
  0   288     -0.40131    1.36413
  0   289     -0.37720    1.25533
  0   290     -0.35716    1.15955

  1   287     -0.40780    1.39194
  1   288     -0.37550    1.24736
  1   289     -0.35056    1.12720
  1   290     -0.33244    1.03730


Fermi level: -0.32498

No gap

Forces in eV/Ang:
  0 Pd    0.18962    0.08804    0.52991
  1 Au    0.04009   -0.01151   -0.03553
  2 Pd   -0.01030   -0.11836    0.02722
  3 Pd    0.11656    0.12164    0.07030
  4 Pd   -0.12961   -0.11877   -0.23981
  5 Pd   -0.00361    0.10983   -0.19304
  6 Pd   -0.01549   -0.11500   -0.00489
  7 Pd   -0.16386    0.13698   -0.12797
  8 Pd    0.05903   -0.22371   -0.07424
  9 Pd    0.02044    0.24688    0.16239
 10 Pd   -0.05313   -0.03166   -0.07356
 11 Pd   -0.13039    0.22793    0.12701
 12 Pd    0.12314   -0.00957    0.01403
 13 Au   -0.02010    0.31389    0.09952
 14 Pd   -0.09022   -0.06238   -0.21540
 15 Au    0.10584   -0.12713   -0.09865
 16 Pd   -0.00560   -0.04565    0.11711
 17 Pd    0.20589   -0.08558    0.23331
 18 Pd    0.06523    0.42395    0.19058
 19 Pd   -0.11865   -0.03368    0.20085
 20 Au    0.12266    0.27904    0.42450
 21 Pd    0.05716   -0.19364    0.08897
 22 Pd   -0.03001    0.02874   -0.09250
 23 Pd    0.00838    0.11699   -0.26361
 24 Pd   -0.02188    0.01853    0.10005
 25 Pd   -0.03490   -0.09856   -0.04827
 26 Au    0.08485   -0.04430   -0.44620
 27 Pd   -0.17817   -0.06915   -0.56753
 28 Au    0.12549   -0.12184   -0.16266
 29 Pd    0.01172   -0.04943    0.02717
 30 Au   -0.11810   -0.18013    0.04048
 31 Pd    0.12102    0.21924   -0.23350
 32 Pd   -0.05901   -0.33205   -0.02865
 33 Pd    0.14687    0.12280   -0.06487
 34 Pd   -0.13287   -0.09600    0.15953
 35 Au   -0.09454   -0.09727    0.67855
 36 Pd    0.28605   -0.15958    0.15489
 37 Pd   -0.22477   -0.10252   -0.41127
 38 Au   -0.25604    0.07489   -0.04412

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298611    0.008804   10.122005    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.078490    2.197061   10.065461    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586370    4.018220   10.890961    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804223    1.844007   10.895270    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266688    3.651810   11.683483    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484456    1.476458   11.688161    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970348    3.285818   12.526201    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160679    1.112804   12.513892    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695886    2.908578   13.338490    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897195    0.757426   13.362154    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376920    2.561415   14.157784    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574361    0.389161   14.177841    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086796    2.197255   14.985769    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277639    0.031389   14.994317    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783546    1.825605   15.782050    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.597984    4.017342   15.793726    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484257    1.460910   16.634527    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300238    3.655129   16.646147    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183588    1.141501   17.461099    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.960033    3.293950   17.462127    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.907417    0.760641   18.303717    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695700    2.911585   18.270163    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584399    0.369242   19.071242    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383071    2.576280   19.054131    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867126    4.398277   10.079019    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660656    6.584780   10.064186    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.390717    6.223837   10.843619    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056664    5.854983   11.650711    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.779280    5.483346   12.510424    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.485989    5.124218   13.348631    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.165255    4.744780   14.169188    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.676249    6.616560   14.961015    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.863413    4.363219   14.981501    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396919    6.240547   15.797103    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.061194    5.852299   16.638769    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.757276    5.485803   17.509896    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.513422    5.113203   18.276755    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.154589    4.752541   19.039365    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.946294    6.968494   19.076079    ( 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 05:13:20  -115.692905  -1.53
iter:   2 05:14:06  -114.927648  -1.81  -1.94
iter:   3 05:14:52  -114.150689  -2.36  -2.03
iter:   4 05:15:38  -112.886905  -2.69  -2.04
iter:   5 05:16:23  -112.184588  -3.14  -2.21
iter:   6 05:17:09  -112.106047  -3.42  -2.61
iter:   7 05:17:54  -112.092059c -3.87  -2.73
iter:   8 05:18:40  -112.068843c -3.65  -2.79
iter:   9 05:19:26  -112.067577c -4.29  -3.00
iter:  10 05:20:12  -112.064287c -4.78  -3.07
iter:  11 05:20:58  -112.072787c -4.62  -3.20
iter:  12 05:21:45  -112.064984c -4.87  -3.11
iter:  13 05:22:31  -112.064365c -5.21  -3.37
iter:  14 05:23:18  -112.063903c -5.47  -3.51
iter:  15 05:24:04  -112.063117c -5.22  -3.61
iter:  16 05:24:50  -112.062982c -5.53  -3.75
iter:  17 05:25:37  -112.062766c -6.03  -3.76
iter:  18 05:26:23  -112.062750c -6.59  -3.87
iter:  19 05:27:08  -112.062717c -6.11  -3.90
iter:  20 05:27:52  -112.062693c -6.36  -4.02c
iter:  21 05:28:36  -112.062717c -6.72  -4.16c
iter:  22 05:29:17  -112.062757c -6.64  -4.25c
iter:  23 05:30:01  -112.062752c -7.05  -4.34c
iter:  24 05:30:46  -112.062750c -7.41c -4.48c

Converged after 24 iterations.

Dipole moment: (-1.223585, -0.565050, 0.053863) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -190.816289
Potential:      +28.608190
External:        +0.000000
XC:             +53.802499
Entropy (-ST):   -2.103249
Local:           -2.605526
--------------------------
Free energy:   -113.114374
Extrapolated:  -112.062750

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43707    1.47963
  0   288     -0.41199    1.37745
  0   289     -0.38733    1.26713
  0   290     -0.36336    1.15272

  1   287     -0.40901    1.36459
  1   288     -0.37879    1.22705
  1   289     -0.35915    1.13212
  1   290     -0.33805    1.02736


Fermi level: -0.33257

No gap

Forces in eV/Ang:
  0 Pd    0.13053    0.06724    0.22311
  1 Au    0.10321    0.01153   -0.06113
  2 Pd    0.04361   -0.02722   -0.04123
  3 Pd    0.01492    0.00843    0.00534
  4 Pd   -0.06534    0.00559   -0.17007
  5 Pd   -0.05041    0.01300   -0.12258
  6 Pd   -0.07612    0.02934   -0.03065
  7 Pd   -0.03537    0.00771    0.07644
  8 Pd    0.05149   -0.01511   -0.05542
  9 Pd   -0.00509   -0.03471   -0.11913
 10 Pd    0.00145    0.00723   -0.03737
 11 Pd    0.02603   -0.07256   -0.07954
 12 Pd   -0.02195    0.01328    0.00730
 13 Au   -0.00533   -0.13948   -0.01698
 14 Pd   -0.02254    0.01072    0.09406
 15 Au   -0.03950    0.11175    0.09946
 16 Pd    0.00699   -0.00183    0.04118
 17 Pd    0.01802   -0.04422   -0.12419
 18 Pd    0.15529   -0.01161    0.16078
 19 Pd    0.08485   -0.01178    0.13215
 20 Au   -0.03568   -0.04386    0.19827
 21 Pd    0.03542   -0.03221   -0.01347
 22 Pd   -0.04022    0.02677    0.01112
 23 Pd   -0.03882    0.01966   -0.04584
 24 Pd   -0.01614   -0.05490    0.00582
 25 Pd    0.07993   -0.00616    0.00652
 26 Au   -0.03994   -0.00301   -0.20370
 27 Pd   -0.15161   -0.08822   -0.06976
 28 Au   -0.08642    0.05094    0.06023
 29 Pd    0.05340    0.04047   -0.10431
 30 Au    0.04629    0.05667   -0.12306
 31 Pd   -0.04150   -0.05527    0.17194
 32 Pd    0.04087    0.07468    0.05050
 33 Pd   -0.04823    0.01935    0.03013
 34 Pd    0.11678   -0.01138   -0.08053
 35 Au    0.11584    0.01106    0.21277
 36 Pd    0.01103   -0.00894   -0.02535
 37 Pd   -0.09120   -0.02927   -0.10200
 38 Au   -0.22419    0.10296    0.00896

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317886    0.018509   10.159735    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.091177    2.198107   10.057672    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591098    4.012369   10.886898    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808633    1.847795   10.897511    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256233    3.649686   11.658537    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478630    1.480491   11.669712    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961318    3.286486   12.522596    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152841    1.116866   12.519624    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703123    2.901657   13.330453    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897091    0.759211   13.352359    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375850    2.561502   14.151818    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574295    0.386195   14.171734    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087158    2.198546   14.986926    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.276564    0.022799   14.994696    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778881    1.825376   15.787757    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.595946    4.027115   15.802761    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484922    1.459641   16.641940    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307076    3.648102   16.637426    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202792    1.150035   17.483842    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966938    3.291826   17.481847    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.906205    0.762132   18.336167    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701063    2.903415   18.270697    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579121    0.372959   19.070358    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378844    2.581238   19.042782    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864779    4.392455   10.082008    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668949    6.581787   10.063807    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.388141    6.222464   10.810047    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.035254    5.843327   11.629573    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.772354    5.486317   12.513502    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492343    5.127679   13.337383    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.167782    4.747048   14.156112    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.674335    6.615362   14.975171    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866696    4.364006   14.986587    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394840    6.245606   15.799027    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.071406    5.848771   16.633305    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.768273    5.484801   17.549904    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.521328    5.108475   18.277468    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.138976    4.746825   19.018186    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.914807    6.981962   19.076074    ( 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 05:31:53  -113.558850  -2.08
iter:   2 05:32:38  -113.112355  -2.14  -2.11
iter:   3 05:33:23  -112.311195  -3.01  -2.30
iter:   4 05:34:08  -112.228164  -3.66  -2.55
iter:   5 05:34:52  -112.156496c -4.17  -2.67
iter:   6 05:35:37  -112.144319c -3.99  -2.95
iter:   7 05:36:22  -112.140945c -4.61  -3.09
iter:   8 05:37:07  -112.139204c -4.67  -3.21
iter:   9 05:37:51  -112.138952c -5.02  -3.34
iter:  10 05:38:35  -112.139126c -5.01  -3.43
iter:  11 05:39:19  -112.145986c -5.15  -3.60
iter:  12 05:40:03  -112.138830c -5.38  -3.22
iter:  13 05:40:47  -112.138725c -5.81  -3.74
iter:  14 05:41:32  -112.138497c -5.96  -3.87
iter:  15 05:42:16  -112.138328c -6.04  -4.01c
iter:  16 05:43:01  -112.138161c -6.15  -4.08c
iter:  17 05:43:46  -112.138155c -6.70  -4.35c
iter:  18 05:44:30  -112.138349c -6.79  -4.46c
iter:  19 05:45:14  -112.138194c -7.03  -4.08c
iter:  20 05:46:01  -112.138220c -7.35  -4.64c
iter:  21 05:46:48  -112.138234c -7.59c -4.73c

Converged after 21 iterations.

Dipole moment: (-1.693860, -1.044009, 0.112251) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -193.672550
Potential:      +30.932571
External:        +0.000000
XC:             +54.219981
Entropy (-ST):   -2.095171
Local:           -2.570650
--------------------------
Free energy:   -113.185819
Extrapolated:  -112.138234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44478    1.47741
  0   288     -0.42269    1.38777
  0   289     -0.39730    1.27495
  0   290     -0.37056    1.14742

  1   287     -0.41637    1.36057
  1   288     -0.38419    1.21333
  1   289     -0.36712    1.13056
  1   290     -0.34670    1.02919


Fermi level: -0.34086

No gap

Forces in eV/Ang:
  0 Pd    0.09425    0.03857    0.06633
  1 Au    0.07603   -0.00581   -0.02901
  2 Pd   -0.01563    0.03224   -0.04736
  3 Pd   -0.00883    0.00093   -0.03225
  4 Pd   -0.02339   -0.01829   -0.12349
  5 Pd   -0.02676   -0.02827   -0.06693
  6 Pd   -0.03249    0.02160   -0.00211
  7 Pd    0.00349    0.01846    0.10127
  8 Pd    0.00982    0.05958    0.03238
  9 Pd   -0.01075   -0.05512   -0.03731
 10 Pd   -0.01687    0.01383   -0.00224
 11 Pd    0.01859   -0.04308   -0.08365
 12 Pd   -0.01985   -0.01112    0.01981
 13 Au    0.00071   -0.02955    0.01263
 14 Pd   -0.00188    0.00110    0.06337
 15 Au   -0.01393    0.03317    0.00580
 16 Pd    0.04755   -0.00968   -0.05509
 17 Pd    0.00488   -0.02291   -0.17884
 18 Pd    0.07376   -0.07137    0.07432
 19 Pd    0.09594    0.02642    0.07553
 20 Au   -0.01801   -0.05234    0.13298
 21 Pd   -0.00219    0.00234    0.00479
 22 Pd   -0.05319   -0.00527    0.01251
 23 Pd   -0.02857    0.01427    0.00035
 24 Pd    0.02633   -0.01895    0.00288
 25 Pd    0.04945   -0.00734    0.02027
 26 Au   -0.03394    0.00048   -0.13397
 27 Pd   -0.09468   -0.05470    0.00931
 28 Au   -0.04290    0.02027    0.03019
 29 Pd   -0.00379    0.03504   -0.06261
 30 Au    0.00015    0.01994   -0.07377
 31 Pd   -0.02498   -0.02066    0.12629
 32 Pd    0.04474    0.03151    0.06633
 33 Pd   -0.01238   -0.00700    0.01095
 34 Pd    0.10762   -0.00477   -0.05897
 35 Au    0.01777    0.03168    0.15545
 36 Pd   -0.02887    0.02018   -0.02331
 37 Pd   -0.01621   -0.00282   -0.03137
 38 Au   -0.14008    0.04515    0.01073

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.341040    0.030167   10.205058    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.106418    2.199363   10.048316    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596777    4.005340   10.882017    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813929    1.852344   10.900205    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243675    3.647134   11.628571    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471631    1.485336   11.647550    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950471    3.287289   12.518267    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143426    1.121746   12.526509    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711817    2.893343   13.320798    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896966    0.761356   13.340594    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374566    2.561607   14.144652    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574215    0.382631   14.164398    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087594    2.200096   14.988316    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.275273    0.012480   14.995152    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773278    1.825100   15.794612    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.593496    4.038854   15.813614    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485722    1.458115   16.650844    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315291    3.639662   16.626950    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225860    1.160285   17.511162    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975234    3.289274   17.505536    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.904749    0.763923   18.375149    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707505    2.893600   18.271339    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572780    0.377424   19.069297    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373767    2.587195   19.029150    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861959    4.385460   10.085598    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678909    6.578192   10.063351    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.385046    6.220815   10.769717    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009536    5.829325   11.604182    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.764033    5.489884   12.517200    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499976    5.131836   13.323870    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.170817    4.749772   14.140406    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.672036    6.613922   14.992175    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870641    4.364951   14.992697    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392343    6.251683   15.801338    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083674    5.844533   16.626741    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.781482    5.483597   17.597963    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.530825    5.102795   18.278324    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.120222    4.739958   18.992746    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.876983    6.998141   19.076067    ( 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 05:47:57  -114.145171  -1.92
iter:   2 05:48:31  -114.557129  -1.96  -2.04
iter:   3 05:49:06  -114.445446  -2.43  -2.12
iter:   4 05:49:40  -112.249621  -3.05  -2.05
iter:   5 05:50:14  -112.196764  -3.88  -2.76
iter:   6 05:50:48  -112.180075c -3.92  -2.87
iter:   7 05:51:22  -112.178997c -4.26  -2.95
iter:   8 05:51:56  -112.168794c -4.37  -3.04
iter:   9 05:52:30  -112.167748c -4.72  -3.19
iter:  10 05:53:04  -112.170681c -5.15  -3.31
iter:  11 05:53:38  -112.167133c -5.01  -3.27
iter:  12 05:54:12  -112.166926c -5.26  -3.52
iter:  13 05:54:47  -112.166731c -5.72  -3.68
iter:  14 05:55:21  -112.166515c -5.91  -3.78
iter:  15 05:55:56  -112.166343c -5.72  -3.91
iter:  16 05:56:30  -112.166262c -6.37  -4.08c
iter:  17 05:57:04  -112.166297c -6.56  -4.19c
iter:  18 05:57:38  -112.166299c -6.86  -4.20c
iter:  19 05:58:12  -112.166279c -6.86  -4.15c
iter:  20 05:58:46  -112.166300c -6.98  -4.37c
iter:  21 05:59:20  -112.166304c -7.30  -4.49c
iter:  22 05:59:55  -112.166314c -7.33  -4.58c
iter:  23 06:00:29  -112.166317c -7.49c -4.67c

Converged after 23 iterations.

Dipole moment: (-2.275273, -1.609969, 0.181508) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -195.476725
Potential:      +32.344722
External:        +0.000000
XC:             +54.575800
Entropy (-ST):   -2.083696
Local:           -2.568267
--------------------------
Free energy:   -113.208165
Extrapolated:  -112.166317

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45420    1.47753
  0   288     -0.43500    1.40011
  0   289     -0.40919    1.28650
  0   290     -0.37867    1.14120

  1   287     -0.42553    1.35961
  1   288     -0.39023    1.19733
  1   289     -0.37580    1.12708
  1   290     -0.35631    1.03033


Fermi level: -0.35024

No gap

Forces in eV/Ang:
  0 Pd    0.05133   -0.01022   -0.16189
  1 Au    0.04111   -0.02930    0.00031
  2 Pd   -0.08840    0.11659   -0.05605
  3 Pd   -0.04896   -0.01697   -0.08116
  4 Pd    0.03919   -0.04192   -0.05645
  5 Pd    0.00174   -0.08834    0.01607
  6 Pd    0.02168    0.01208    0.03273
  7 Pd    0.06627    0.03820    0.15583
  8 Pd   -0.04551    0.15389    0.13885
  9 Pd   -0.01572   -0.08606    0.06032
 10 Pd   -0.03413    0.02525    0.04285
 11 Pd    0.00843   -0.01240   -0.08221
 12 Pd   -0.01743   -0.04324    0.03037
 13 Au    0.01082    0.09467    0.04800
 14 Pd    0.02512   -0.01435    0.02868
 15 Au    0.01258   -0.05592   -0.10444
 16 Pd    0.08838   -0.02453   -0.17855
 17 Pd   -0.01638    0.00475   -0.24852
 18 Pd   -0.02257   -0.15867   -0.03415
 19 Pd    0.11403    0.07190   -0.00974
 20 Au    0.00007   -0.06590    0.05174
 21 Pd   -0.05771    0.04642    0.02043
 22 Pd   -0.07476   -0.04860    0.01799
 23 Pd   -0.01427   -0.00041    0.07114
 24 Pd    0.07680    0.03133   -0.00732
 25 Pd    0.00766   -0.00323    0.03439
 26 Au   -0.02252    0.00208   -0.04727
 27 Pd   -0.02906   -0.01914    0.12449
 28 Au    0.01271   -0.01374   -0.00178
 29 Pd   -0.07364    0.03545   -0.01085
 30 Au   -0.05395   -0.02141   -0.01216
 31 Pd   -0.01219    0.01472    0.07271
 32 Pd    0.04840   -0.01078    0.07566
 33 Pd    0.02273   -0.03761   -0.01776
 34 Pd    0.10087    0.00520   -0.03503
 35 Au   -0.09825    0.06546    0.07269
 36 Pd   -0.09374    0.07082   -0.02910
 37 Pd    0.09512    0.04231    0.07284
 38 Au   -0.02394   -0.02815    0.01701

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.348904    0.030923   10.197419    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.112132    2.196918   10.047057    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589685    4.014581   10.876441    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810447    1.851604   10.893464    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245312    3.642927   11.619284    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470853    1.478297   11.645783    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950933    3.288314   12.520586    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147834    1.125956   12.541058    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709014    2.905580   13.331721    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895583    0.754340   13.344591    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371302    2.563816   14.147401    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574780    0.381360   14.156310    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086269    2.196459   14.991210    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.276034    0.019911   14.999595    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774642    1.823711   15.797778    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.594425    4.035289   15.805670    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493649    1.455680   16.636361    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315200    3.638852   16.603852    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227003    1.148145   17.512008    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986278    3.295261   17.508076    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.904723    0.758689   18.385455    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703322    2.896157   18.273351    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565278    0.373748   19.070628    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371842    2.588101   19.033299    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868361    4.387333   10.085556    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680862    6.577300   10.066273    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382752    6.220723   10.759600    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.003319    5.825683   11.611099    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.764221    5.488980   12.517320    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494479    5.135463   13.321153    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.166286    4.748000   14.137300    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.670810    6.615324   15.000563    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875374    4.363685   15.000172    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394218    6.249317   15.799985    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.094060    5.844306   16.622977    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.774405    5.489109   17.611663    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.524155    5.108107   18.276063    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.125868    4.742661   18.995287    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.869513    6.997889   19.077516    ( 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 06:01:20  -112.337585  -2.61
iter:   2 06:01:55  -112.763825  -3.11  -2.65
iter:   3 06:02:29  -112.507169  -3.25  -2.31
iter:   4 06:03:04  -112.210664  -3.88  -2.45
iter:   5 06:03:38  -112.198476  -4.47  -3.02
iter:   6 06:04:12  -112.195650c -4.63  -3.21
iter:   7 06:04:47  -112.194520c -4.88  -3.36
iter:   8 06:05:21  -112.194291c -5.14  -3.47
iter:   9 06:05:56  -112.198436c -5.32  -3.58
iter:  10 06:06:31  -112.193875c -5.56  -3.33
iter:  11 06:07:06  -112.193777c -5.79  -3.76
iter:  12 06:07:41  -112.193683c -6.17  -3.89
iter:  13 06:08:17  -112.193560c -6.31  -3.97
iter:  14 06:08:52  -112.193424c -6.19  -4.11c
iter:  15 06:09:27  -112.193428c -6.45  -4.31c
iter:  16 06:10:03  -112.193399c -7.00  -4.14c
iter:  17 06:10:39  -112.193395c -7.21  -4.32c
iter:  18 06:11:14  -112.193425c -6.97  -4.45c
iter:  19 06:11:51  -112.193421c -7.62c -4.61c

Converged after 19 iterations.

Dipole moment: (-2.100816, -2.190812, 0.249805) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -197.178789
Potential:      +33.753585
External:        +0.000000
XC:             +54.815595
Entropy (-ST):   -2.080620
Local:           -2.543502
--------------------------
Free energy:   -113.233730
Extrapolated:  -112.193421

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45640    1.47487
  0   288     -0.43785    1.39996
  0   289     -0.41004    1.27714
  0   290     -0.38035    1.13526

  1   287     -0.42728    1.35465
  1   288     -0.39175    1.19072
  1   289     -0.37834    1.12538
  1   290     -0.35933    1.03098


Fermi level: -0.35313

No gap

Forces in eV/Ang:
  0 Pd    0.03286   -0.00563   -0.04416
  1 Au    0.02568   -0.02057    0.01816
  2 Pd   -0.03262    0.02134   -0.01538
  3 Pd   -0.00244    0.00261   -0.00843
  4 Pd   -0.01098   -0.03943   -0.03484
  5 Pd   -0.00254   -0.01448    0.02132
  6 Pd    0.03335   -0.00103    0.02404
  7 Pd    0.01744    0.00016    0.01718
  8 Pd   -0.04518    0.03477    0.01240
  9 Pd    0.01897   -0.01392    0.03470
 10 Pd   -0.02998    0.01739   -0.06042
 11 Pd   -0.01476    0.00046   -0.06660
 12 Pd    0.03917    0.00220    0.03461
 13 Au    0.01469   -0.01361   -0.00433
 14 Pd    0.02374   -0.03833    0.03586
 15 Au   -0.00756   -0.00424    0.01329
 16 Pd    0.00869    0.00183   -0.02612
 17 Pd    0.01409    0.00856   -0.00228
 18 Pd   -0.01499   -0.01470   -0.00494
 19 Pd    0.01008   -0.00759   -0.00232
 20 Au   -0.01691   -0.00585    0.02008
 21 Pd    0.00606    0.01291   -0.00562
 22 Pd   -0.01702   -0.01493   -0.02802
 23 Pd   -0.00525    0.01820   -0.03089
 24 Pd    0.02951    0.02848   -0.00376
 25 Pd   -0.01447    0.02218    0.01771
 26 Au    0.00052   -0.01069   -0.02634
 27 Pd    0.03452    0.01667    0.04731
 28 Au   -0.04415    0.01419    0.03487
 29 Pd   -0.01838    0.01685   -0.03154
 30 Au    0.00242    0.00233   -0.02950
 31 Pd    0.00239   -0.00683    0.05837
 32 Pd   -0.00803    0.01094    0.03216
 33 Pd    0.02452   -0.01061   -0.01565
 34 Pd    0.00850   -0.00970   -0.00962
 35 Au   -0.02305    0.01885    0.05022
 36 Pd   -0.02687   -0.01471   -0.03300
 37 Pd    0.02108   -0.00631   -0.02091
 38 Au   -0.03365   -0.00000    0.03836

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.357695    0.031804   10.195790    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.118410    2.193886   10.047930    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584487    4.018560   10.872685    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810042    1.852431   10.891157    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242806    3.636545   11.609086    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469595    1.475464   11.645293    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953985    3.288333   12.523660    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149802    1.127769   12.547305    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703766    2.911646   13.334806    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897604    0.751526   13.348886    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366566    2.566469   14.139736    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572870    0.381105   14.145515    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091030    2.195978   14.996372    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277864    0.019502   15.000378    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777164    1.818499   15.803358    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.593639    4.034919   15.806332    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496762    1.455064   16.630690    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318137    3.638664   16.597120    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.228002    1.145124   17.514837    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990944    3.295479   17.511280    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.902680    0.757328   18.395354    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703815    2.897014   18.273373    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560591    0.371517   19.067230    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370190    2.591404   19.028619    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873254    4.390600   10.085632    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680562    6.579269   10.069054    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382060    6.219130   10.748794    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.003001    5.825231   11.614998    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.758142    5.490683   12.521775    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491679    5.138802   13.315192    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.165586    4.747836   14.131284    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.670759    6.615043   15.011268    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875877    4.364265   15.006598    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397691    6.248274   15.797855    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.098769    5.842440   16.620425    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.771052    5.492511   17.627518    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.520675    5.106735   18.271779    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.127495    4.741649   18.989935    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.859049    6.999675   19.082536    ( 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 06:12:43  -112.234702  -2.99
iter:   2 06:13:19  -112.233138  -3.69  -2.95
iter:   3 06:13:54  -112.274524c -4.03  -3.00
iter:   4 06:14:37  -112.207086c -4.41  -2.76
iter:   5 06:15:26  -112.204140c -5.09  -3.31
iter:   6 06:16:16  -112.203375c -5.12  -3.49
iter:   7 06:17:06  -112.203049c -5.39  -3.64
iter:   8 06:17:55  -112.202907c -5.72  -3.76
iter:   9 06:18:45  -112.202890c -5.95  -3.92
iter:  10 06:19:35  -112.203060c -6.02  -3.97
iter:  11 06:20:25  -112.202799c -6.44  -3.96
iter:  12 06:21:14  -112.202818c -6.69  -4.18c
iter:  13 06:22:04  -112.202767c -6.84  -4.30c
iter:  14 06:22:54  -112.202758c -6.93  -4.44c
iter:  15 06:23:45  -112.202730c -7.20  -4.59c
iter:  16 06:24:35  -112.202730c -7.37  -4.67c
iter:  17 06:25:25  -112.202731c -7.67c -4.71c

Converged after 17 iterations.

Dipole moment: (-1.780033, -2.388530, 0.272624) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -197.634899
Potential:      +34.121520
External:        +0.000000
XC:             +54.909395
Entropy (-ST):   -2.078139
Local:           -2.559678
--------------------------
Free energy:   -113.241800
Extrapolated:  -112.202731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45830    1.47428
  0   288     -0.43970    1.39913
  0   289     -0.41156    1.27468
  0   290     -0.38230    1.13479

  1   287     -0.42833    1.35025
  1   288     -0.39323    1.18797
  1   289     -0.38008    1.12386
  1   290     -0.36038    1.02600


Fermi level: -0.35518

No gap

Forces in eV/Ang:
  0 Pd   -0.00254   -0.00581   -0.01219
  1 Au    0.01944    0.00435    0.01798
  2 Pd   -0.01357    0.00294    0.00814
  3 Pd    0.01284   -0.00147    0.01279
  4 Pd   -0.00117   -0.00607   -0.01681
  5 Pd   -0.00506   -0.00222    0.00569
  6 Pd    0.01265   -0.00922    0.00846
  7 Pd    0.01074    0.00089   -0.01095
  8 Pd   -0.02787    0.00744   -0.00019
  9 Pd    0.00346   -0.00084    0.01897
 10 Pd   -0.00530    0.00629   -0.02723
 11 Pd    0.00430    0.00451   -0.02260
 12 Pd    0.01429    0.00256    0.01586
 13 Au   -0.00579    0.01065   -0.00064
 14 Pd    0.02564   -0.01711    0.02242
 15 Au   -0.00524    0.00409    0.01206
 16 Pd    0.00201    0.00230   -0.01764
 17 Pd    0.00445    0.00160    0.00584
 18 Pd   -0.02771    0.00274    0.00110
 19 Pd   -0.00415   -0.01764   -0.00043
 20 Au   -0.01240    0.00928    0.00291
 21 Pd    0.00032    0.00098   -0.00437
 22 Pd    0.00410   -0.00590   -0.03322
 23 Pd    0.00041   -0.00336   -0.02846
 24 Pd    0.00403    0.01332    0.00083
 25 Pd    0.00024    0.01561    0.02544
 26 Au    0.01616   -0.01757   -0.00971
 27 Pd    0.02827    0.01785    0.00376
 28 Au   -0.00916    0.01847    0.02856
 29 Pd   -0.01076    0.00013   -0.01208
 30 Au   -0.00058   -0.00758   -0.01717
 31 Pd    0.00177   -0.01949    0.03421
 32 Pd   -0.00415    0.00422    0.03168
 33 Pd    0.01490   -0.01398   -0.02362
 34 Pd   -0.00648    0.00392    0.00316
 35 Au   -0.01601   -0.00027    0.03019
 36 Pd   -0.00434   -0.01090   -0.02114
 37 Pd    0.00523   -0.00564   -0.01561
 38 Au   -0.02261    0.00983    0.02632

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.478    17.478   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     88.505    88.505   1.6% ||
Hamiltonian:                                13.478     0.089   0.0% |
 Atomic:                                     1.762     0.655   0.0% |
  XC Correction:                             1.107     1.107   0.0% |
 Calculate atomic Hamiltonians:              6.938     6.938   0.1% |
 Communicate:                                0.102     0.102   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 4.514     4.514   0.1% |
LCAO initialization:                        64.997     0.582   0.0% |
 LCAO eigensolver:                           6.502     0.013   0.0% |
  Calculate projections:                     0.052     0.052   0.0% |
  DenseAtomicCorrection:                     0.042     0.042   0.0% |
  Distribute overlap matrix:                 0.418     0.418   0.0% |
  Orbital Layouts:                           0.387     0.387   0.0% |
  Potential matrix:                          5.536     5.536   0.1% |
  Sum over cells:                            0.054     0.054   0.0% |
 LCAO to grid:                              56.311    56.311   1.0% |
 Set positions (LCAO WFS):                   1.601     0.443   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.762     0.762   0.0% |
  ST tci:                                    0.335     0.335   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.658     0.658   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                                5390.974   145.121   2.6% ||
 Davidson:                                4532.507   899.470  16.0% |-----|
  Apply H:                                 488.248   477.411   8.5% |--|
   HMM T:                                   10.837    10.837   0.2% |
  Subspace diag:                           779.419     0.041   0.0% |
   calc_h_matrix:                          579.697   113.936   2.0% ||
    Apply H:                               465.761   454.174   8.1% |--|
     HMM T:                                 11.587    11.587   0.2% |
   diagonalize:                             16.277    16.277   0.3% |
   rotate_psi:                             183.403   183.403   3.3% ||
  calc. matrices:                         1666.903   714.847  12.7% |----|
   Apply H:                                952.056   929.316  16.6% |------|
    HMM T:                                  22.740    22.740   0.4% |
  diagonalize:                             367.248   367.248   6.5% |--|
  rotate_psi:                              331.219   331.219   5.9% |-|
 Density:                                  439.077     0.009   0.0% |
  Atomic density matrices:                   1.464     1.464   0.0% |
  Mix:                                     175.522   175.522   3.1% ||
  Multipole moments:                         0.100     0.100   0.0% |
  Pseudo density:                          261.983   261.974   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              256.321     1.975   0.0% |
  Atomic:                                   35.867    13.668   0.2% |
   XC Correction:                           22.200    22.200   0.4% |
  Calculate atomic Hamiltonians:           133.040   133.040   2.4% ||
  Communicate:                               1.220     1.220   0.0% |
  Poisson:                                   0.925     0.925   0.0% |
  XC 3D grid:                               83.295    83.295   1.5% ||
 Orthonormalize:                            17.947     0.004   0.0% |
  calc_s_matrix:                             2.627     2.627   0.0% |
  inverse-cholesky:                          0.360     0.360   0.0% |
  projections:                              10.463    10.463   0.2% |
  rotate_psi_s:                              4.494     4.494   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.593    34.593   0.6% |
-------------------------------------------------------------------
Total:                                              5610.727 100.0%

Memory usage: 918.00 MiB
Date: Mon Mar 27 06:25:43 2023
