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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 04:40:08 2023
Arch:   x86_64
Pid:    86457
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: 178.25 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                          
             Au     Pd      Pd     Au          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Au                   
                   Pd     Pd                   
             Au     Pd             Pd          
              Pd      Pd    PPd                
        Au             Au             Pd       
                PPd    Pd       Au             
           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 Au     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 Pd     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 Pd     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 Pd     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 Au     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 Au     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 Au     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     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 Au    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 04:42:21  -146.028568
iter:   2 04:43:07  -137.146560  -1.29  -1.20
iter:   3 04:43:55  -142.169275  -1.51  -1.26
iter:   4 04:44:42  -140.358694  -1.19  -1.25
iter:   5 04:45:31  -128.710766  -0.64  -1.29
iter:   6 04:46:17  -121.313789  -1.51  -1.64
iter:   7 04:47:05  -114.917800  -1.76  -1.77
iter:   8 04:47:53  -113.638396  -2.24  -1.82
iter:   9 04:48:39  -116.511645  -2.05  -1.90
iter:  10 04:49:29  -112.863121  -2.46  -1.83
iter:  11 04:50:14  -112.570397  -2.88  -2.03
iter:  12 04:51:04  -112.514332  -2.71  -2.10
iter:  13 04:51:50  -112.455222c -3.36  -2.21
iter:  14 04:52:40  -112.730904c -3.14  -2.28
iter:  15 04:53:27  -112.375505  -3.25  -2.32
iter:  16 04:54:17  -112.355070  -3.47  -2.56
iter:  17 04:55:07  -112.338199c -3.90  -2.69
iter:  18 04:55:54  -112.296088c -3.70  -2.75
iter:  19 04:56:44  -112.293928c -4.31  -3.03
iter:  20 04:57:30  -112.292404c -4.81  -3.10
iter:  21 04:58:21  -112.295002c -4.54  -3.16
iter:  22 04:59:08  -112.292234c -5.09  -3.22
iter:  23 04:59:59  -112.291971c -5.51  -3.34
iter:  24 05:00:46  -112.291759c -5.80  -3.46
iter:  25 05:01:35  -112.292235c -5.43  -3.54
iter:  26 05:02:25  -112.291715c -5.80  -3.62
iter:  27 05:03:12  -112.292182c -6.11  -3.82
iter:  28 05:04:15  -112.291761c -6.24  -3.75
iter:  29 05:05:03  -112.291849c -6.27  -3.96
iter:  30 05:05:54  -112.291643c -6.38  -4.06c
iter:  31 05:06:38  -112.291757c -7.15  -4.25c
iter:  32 05:07:29  -112.291619c -7.00  -4.28c
iter:  33 05:08:16  -112.291619c -7.19  -4.44c
iter:  34 05:09:06  -112.291569c -7.30  -4.55c
iter:  35 05:09:54  -112.291569c -7.82c -4.46c

Converged after 35 iterations.

Dipole moment: (-0.271270, -0.762868, 0.036298) |e|*Ang

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

Kinetic:       -187.924259
Potential:      +22.334672
External:        +0.000000
XC:             +57.188086
Entropy (-ST):   -2.190711
Local:           -2.794713
--------------------------
Free energy:   -113.386924
Extrapolated:  -112.291569

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41417    1.44272
  0   291     -0.37772    1.28522
  0   292     -0.34643    1.13608
  0   293     -0.32798    1.04466

  1   290     -0.38954    1.33854
  1   291     -0.35541    1.17985
  1   292     -0.34115    1.11005
  1   293     -0.30745    0.94206


Fermi level: -0.31905

No gap

Forces in eV/Ang:
  0 Pd    0.20958    0.12453    0.54175
  1 Pd    0.08056   -0.16423    0.29496
  2 Pd    0.08295    0.07837   -0.08391
  3 Pd    0.04782   -0.07095   -0.12483
  4 Au   -0.12685   -0.09670   -0.77728
  5 Pd   -0.01781   -0.20198   -0.30068
  6 Pd   -0.08264    0.01604   -0.06753
  7 Pd   -0.18946   -0.12133   -0.09319
  8 Au    0.15087    0.15565    0.02988
  9 Au   -0.11409   -0.18892   -0.00735
 10 Pd    0.00672   -0.24960    0.29500
 11 Pd    0.17692   -0.01348    0.12966
 12 Pd   -0.09124   -0.11681    0.16956
 13 Pd    0.10503    0.14596   -0.02949
 14 Pd   -0.11005   -0.08292    0.12171
 15 Pd    0.16409    0.10878   -0.12398
 16 Pd    0.15303   -0.07233   -0.14414
 17 Pd    0.04998   -0.07958    0.15998
 18 Pd    0.12630    0.31288    0.04580
 19 Pd   -0.19239   -0.14394    0.17103
 20 Pd    0.07501   -0.02968   -0.05864
 21 Au   -0.05029   -0.13812    0.44792
 22 Pd   -0.09846   -0.07419   -0.08871
 23 Pd    0.10671    0.08666   -0.23875
 24 Au   -0.04679   -0.05891   -0.31225
 25 Pd   -0.00023    0.03570   -0.01249
 26 Pd   -0.00462    0.08700   -0.14068
 27 Pd   -0.08940    0.21898   -0.29858
 28 Pd   -0.10223    0.12366    0.18421
 29 Pd   -0.07626    0.04874    0.10503
 30 Au    0.11268    0.15280    0.25956
 31 Pd   -0.01878    0.03039   -0.02131
 32 Pd   -0.02909    0.02394   -0.11998
 33 Pd   -0.08399    0.06051    0.05689
 34 Pd   -0.10181   -0.04814    0.00446
 35 Au    0.12005    0.11491    0.48118
 36 Pd    0.28115    0.01498   -0.05568
 37 Pd   -0.21571   -0.08242   -0.41212
 38 Au   -0.20789    0.08874   -0.02785

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300606    0.012453   10.123189    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082537    2.181789   10.098510    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595695    4.037891   10.879849    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797349    1.824748   10.875756    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.266963    3.654016   11.629737    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483035    1.445277   11.677396    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963633    3.298921   12.519937    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158118    1.086973   12.517371    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.705070    2.946514   13.348902    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.883742    0.713845   13.345180    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382904    2.539620   14.194639    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605091    0.365020   14.178105    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065357    2.186531   15.001321    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290151    0.014596   14.981416    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781562    1.823551   15.815761    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603808    4.040933   15.791192    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500119    1.458242   16.608401    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284647    3.655729   16.638813    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189695    1.130394   17.446621    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.952658    3.282923   17.459143    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902652    0.729769   18.255402    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.684955    2.917137   18.306057    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577553    0.358950   19.071620    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392903    2.573247   19.056616    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.864633    4.390532   10.037789    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664122    6.598205   10.067765    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.381770    6.236967   10.874171    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.065540    5.883796   11.677606    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.756506    5.507896   12.545111    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477190    5.134035   13.356417    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.188333    4.778072   14.191096    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662267    6.597674   14.982234    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866404    4.398817   14.972367    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373833    6.234317   15.809278    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.064299    5.857084   16.623261    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.778734    5.507021   17.490158    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.512931    5.130659   18.255697    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.155494    4.754550   19.039278    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.951107    6.969878   19.077705    ( 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 05:11:12  -115.665623  -1.66
iter:   2 05:12:02  -133.335705  -1.50  -1.96
iter:   3 05:12:51  -114.706422  -2.01  -1.58
iter:   4 05:13:45  -112.856787  -2.53  -2.10
iter:   5 05:14:36  -112.666514  -2.99  -2.43
iter:   6 05:15:28  -112.589032c -3.45  -2.51
iter:   7 05:16:20  -112.526738c -3.97  -2.67
iter:   8 05:17:12  -112.512735c -3.88  -2.86
iter:   9 05:18:01  -112.509842c -4.11  -3.02
iter:  10 05:18:54  -112.507524c -4.83  -3.17
iter:  11 05:19:46  -112.506673c -4.82  -3.26
iter:  12 05:20:37  -112.508089c -4.99  -3.37
iter:  13 05:21:28  -112.510286c -5.08  -3.41
iter:  14 05:22:18  -112.506633c -5.52  -3.28
iter:  15 05:23:10  -112.506055c -5.64  -3.65
iter:  16 05:24:00  -112.505799c -5.57  -3.78
iter:  17 05:24:51  -112.505820c -6.05  -3.96
iter:  18 05:25:41  -112.505762c -6.34  -4.04c
iter:  19 05:26:32  -112.505805c -6.54  -4.07c
iter:  20 05:27:24  -112.505774c -6.59  -3.94
iter:  21 05:28:15  -112.505633c -6.98  -4.14c
iter:  22 05:29:05  -112.505621c -7.06  -4.33c
iter:  23 05:29:55  -112.505622c -7.15  -4.41c
iter:  24 05:30:46  -112.505613c -7.44c -4.52c

Converged after 24 iterations.

Dipole moment: (-0.670566, -2.083533, 0.200170) |e|*Ang

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

Kinetic:       -193.280802
Potential:      +26.896839
External:        +0.000000
XC:             +57.767825
Entropy (-ST):   -2.184259
Local:           -2.797346
--------------------------
Free energy:   -113.597743
Extrapolated:  -112.505613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42513    1.45078
  0   291     -0.38378    1.27191
  0   292     -0.35349    1.12677
  0   293     -0.34099    1.06487

  1   290     -0.39449    1.32073
  1   291     -0.36617    1.18858
  1   292     -0.35194    1.11917
  1   293     -0.31744    0.94726


Fermi level: -0.32800

No gap

Forces in eV/Ang:
  0 Pd    0.15890    0.06848    0.21948
  1 Pd    0.13545   -0.11687    0.13388
  2 Pd   -0.06110    0.07198   -0.03680
  3 Pd    0.05565    0.02339    0.00388
  4 Au   -0.07182    0.03078   -0.23423
  5 Pd   -0.11950    0.00958   -0.14230
  6 Pd   -0.08729    0.03619   -0.01242
  7 Pd   -0.07581    0.08917    0.11117
  8 Au    0.00888   -0.09145   -0.05671
  9 Au    0.04925    0.09124   -0.02526
 10 Pd    0.11144    0.04216   -0.07349
 11 Pd   -0.01396    0.00400   -0.01778
 12 Pd    0.00341    0.00759   -0.02262
 13 Pd    0.08313   -0.01291    0.03188
 14 Pd    0.00503    0.07182    0.04223
 15 Pd   -0.03331    0.02123    0.14087
 16 Pd   -0.01425   -0.01176    0.03702
 17 Pd   -0.00258   -0.01693   -0.06992
 18 Pd    0.08390   -0.00754    0.11622
 19 Pd    0.05813    0.01828    0.11418
 20 Pd    0.01656   -0.03699   -0.00052
 21 Au    0.00112    0.01711    0.15298
 22 Pd   -0.02770    0.01249   -0.06134
 23 Pd    0.01311    0.00135   -0.12327
 24 Au    0.02018   -0.06798   -0.10508
 25 Pd    0.03445   -0.05946    0.01841
 26 Pd   -0.02619    0.05130   -0.04317
 27 Pd   -0.13417   -0.08552   -0.05255
 28 Pd   -0.14432   -0.03065   -0.03535
 29 Pd    0.17529   -0.04351   -0.03900
 30 Au   -0.06884   -0.08565   -0.15601
 31 Pd   -0.07722   -0.03524    0.13817
 32 Pd    0.03563   -0.00063    0.12094
 33 Pd   -0.02444    0.02899   -0.00140
 34 Pd    0.12647    0.02277    0.02569
 35 Au    0.04724   -0.03258    0.22158
 36 Pd    0.03964   -0.03237   -0.04906
 37 Pd   -0.08288   -0.02884   -0.18959
 38 Au   -0.20154    0.07620   -0.06147

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.326486    0.024598   10.166257    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101751    2.162461   10.123750    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590490    4.049134   10.872829    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805670    1.825603   10.872616    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.254333    3.655045   11.577996    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467629    1.440609   11.650939    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950359    3.303895   12.516430    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143175    1.094562   12.528518    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.710555    2.939637   13.342704    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.886567    0.719730   13.341819    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396984    2.537629   14.194044    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608487    0.365127   14.179653    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063134    2.184087   15.003423    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303557    0.017223   14.984532    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778995    1.830093   15.824554    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604421    4.046734   15.805145    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502785    1.454677   16.608830    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285776    3.651310   16.634745    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203813    1.138535   17.462430    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.954318    3.281023   17.478333    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906892    0.724299   18.253635    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.683635    2.915261   18.338118    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571244    0.358352   19.061403    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.397633    2.575930   19.034328    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.865790    4.380352   10.015634    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668408    6.591833   10.069697    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378374    6.245883   10.864710    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.046229    5.879495   11.662393    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735558    5.507666   12.546053    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496817    5.130028   13.354607    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.183025    4.771835   14.179191    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652101    6.594166   14.998830    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869998    4.399433   14.983953    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.368350    6.239686   15.810755    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.077102    5.858525   16.626591    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.788104    5.506297   17.531729    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.526028    5.127060   18.247968    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.138908    4.748565   19.003696    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.919964    6.981947   19.069238    ( 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 05:32:03  -114.172222  -1.97
iter:   2 05:32:54  -121.638797  -1.82  -2.11
iter:   3 05:33:44  -114.041384  -2.24  -1.79
iter:   4 05:34:33  -112.767822  -2.91  -2.18
iter:   5 05:35:25  -112.617685  -3.43  -2.64
iter:   6 05:36:15  -112.605413c -3.95  -2.88
iter:   7 05:37:06  -112.599735c -4.57  -3.01
iter:   8 05:37:55  -112.593511c -4.24  -3.09
iter:   9 05:38:42  -112.592571c -4.74  -3.30
iter:  10 05:39:29  -112.592016c -5.24  -3.44
iter:  11 05:40:15  -112.592894c -5.04  -3.54
iter:  12 05:41:01  -112.592043c -5.63  -3.51
iter:  13 05:41:47  -112.591738c -5.70  -3.65
iter:  14 05:42:33  -112.591837c -5.93  -3.82
iter:  15 05:43:20  -112.591621c -5.92  -3.84
iter:  16 05:44:05  -112.591504c -6.23  -4.02c
iter:  17 05:44:51  -112.591451c -6.40  -4.08c
iter:  18 05:45:37  -112.591395c -6.91  -4.14c
iter:  19 05:46:26  -112.591424c -6.53  -4.22c
iter:  20 05:47:16  -112.591407c -7.10  -4.29c
iter:  21 05:48:05  -112.591393c -7.04  -4.41c
iter:  22 05:48:54  -112.591405c -7.46c -4.60c

Converged after 22 iterations.

Dipole moment: (-0.600323, -2.846889, 0.297659) |e|*Ang

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

Kinetic:       -193.952656
Potential:      +27.340117
External:        +0.000000
XC:             +57.889696
Entropy (-ST):   -2.172263
Local:           -2.782430
--------------------------
Free energy:   -113.677536
Extrapolated:  -112.591405

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43802    1.46172
  0   291     -0.38977    1.25262
  0   292     -0.36228    1.12021
  0   293     -0.35226    1.07053

  1   290     -0.40214    1.30958
  1   291     -0.37637    1.18893
  1   292     -0.36146    1.11612
  1   293     -0.32629    0.94090


Fermi level: -0.33813

No gap

Forces in eV/Ang:
  0 Pd    0.08335    0.00894    0.01486
  1 Pd    0.12256   -0.05922    0.01653
  2 Pd   -0.09013    0.05085   -0.01069
  3 Pd    0.02671    0.04162   -0.00857
  4 Au   -0.04322   -0.00832   -0.10491
  5 Pd   -0.05564    0.07364   -0.05120
  6 Pd   -0.01308    0.04662    0.02408
  7 Pd   -0.00859    0.08954    0.16624
  8 Au    0.01143    0.02875    0.02326
  9 Au   -0.02106    0.00617    0.06162
 10 Pd   -0.02329    0.06982   -0.11608
 11 Pd    0.00332    0.02924   -0.02081
 12 Pd    0.08375    0.03861   -0.00308
 13 Pd   -0.04305   -0.07893    0.04845
 14 Pd    0.03196    0.06289    0.00996
 15 Pd   -0.06573   -0.05088    0.04790
 16 Pd   -0.03679    0.01007   -0.00148
 17 Pd    0.02956    0.00033   -0.20541
 18 Pd    0.05417   -0.07713    0.07098
 19 Pd    0.10453    0.04074    0.05423
 20 Pd    0.00158   -0.00300    0.04531
 21 Au   -0.00700    0.03619    0.05737
 22 Pd   -0.03683    0.03598   -0.02050
 23 Pd   -0.03189   -0.00944   -0.01556
 24 Au    0.01195   -0.04701   -0.02056
 25 Pd    0.05038   -0.06678    0.05870
 26 Pd   -0.03836    0.01483   -0.03096
 27 Pd   -0.07745   -0.10568    0.03234
 28 Pd   -0.01544   -0.04095   -0.03383
 29 Pd   -0.00719   -0.02529   -0.04984
 30 Au    0.01944   -0.01809   -0.08911
 31 Pd    0.00401   -0.04787    0.02607
 32 Pd    0.01575   -0.02782    0.09448
 33 Pd    0.05306   -0.01258   -0.08229
 34 Pd    0.10512   -0.00744   -0.11122
 35 Au   -0.01730   -0.03105    0.14429
 36 Pd   -0.07362   -0.01619    0.00244
 37 Pd    0.00930    0.00675   -0.00925
 38 Au   -0.11541    0.04430    0.01668

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.353582    0.033280   10.196337    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129576    2.142539   10.142140    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576342    4.062862   10.866771    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.814017    1.830897   10.867765    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.240287    3.652490   11.526578    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452530    1.446002   11.626759    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941342    3.313236   12.517334    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132199    1.108931   12.556343    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.717287    2.943851   13.344113    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882550    0.719713   13.349478    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399540    2.542717   14.181781    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613600    0.369295   14.179535    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073062    2.186720   15.006905    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304653    0.009173   14.992544    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780703    1.840736   15.831930    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597823    4.043535   15.815921    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501172    1.453379   16.606189    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291567    3.648068   16.605248    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.220111    1.136081   17.480495    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.967153    3.283713   17.497575    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910261    0.721019   18.258602    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.681128    2.917385   18.368229    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561319    0.362136   19.052451    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.396783    2.577211   19.018338    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.867215    4.367994    9.997627    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677727    6.579829   10.079048    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371135    6.253413   10.853576    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024941    5.865858   11.655448    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.722611    5.503686   12.544720    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502609    5.125448   13.348298    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.185733    4.769271   14.165568    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.648092    6.586091   15.009307    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873335    4.395969   15.000763    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372456    6.241153   15.800113    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096339    5.857150   16.611460    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.791621    5.503429   17.579417    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.525607    5.123402   18.244082    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.129440    4.745573   18.979937    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.885900    6.995231   19.067670    ( 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 05:50:06  -112.982249  -2.05
iter:   2 05:50:53  -112.897998  -2.64  -2.43
iter:   3 05:51:42  -112.771431c -3.26  -2.56
iter:   4 05:52:32  -112.764084c -3.56  -2.61
iter:   5 05:53:20  -112.654121c -4.04  -2.62
iter:   6 05:54:08  -112.649122c -4.27  -3.03
iter:   7 05:54:55  -112.647018c -4.44  -3.15
iter:   8 05:55:42  -112.646413c -4.70  -3.28
iter:   9 05:56:30  -112.645669c -5.00  -3.42
iter:  10 05:57:18  -112.649086c -4.96  -3.56
iter:  11 05:58:05  -112.645568c -5.38  -3.35
iter:  12 05:58:52  -112.645059c -5.64  -3.62
iter:  13 05:59:40  -112.644921c -5.95  -3.79
iter:  14 06:00:28  -112.644797c -5.96  -3.87
iter:  15 06:01:15  -112.644697c -6.13  -4.06c
iter:  16 06:02:03  -112.644690c -6.44  -4.19c
iter:  17 06:02:51  -112.644807c -6.59  -4.18c
iter:  18 06:03:38  -112.644674c -6.90  -4.09c
iter:  19 06:04:24  -112.644678c -7.07  -4.32c
iter:  20 06:05:11  -112.644708c -7.20  -4.39c
iter:  21 06:05:58  -112.644720c -7.36  -4.51c
iter:  22 06:06:45  -112.644732c -7.54c -4.67c

Converged after 22 iterations.

Dipole moment: (-0.982931, -3.304833, 0.357453) |e|*Ang

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

Kinetic:       -195.445678
Potential:      +28.510534
External:        +0.000000
XC:             +58.137814
Entropy (-ST):   -2.156504
Local:           -2.769150
--------------------------
Free energy:   -113.722984
Extrapolated:  -112.644732

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45134    1.47192
  0   291     -0.39527    1.22810
  0   292     -0.37312    1.12082
  0   293     -0.36326    1.07200

  1   290     -0.41103    1.30132
  1   291     -0.38535    1.18059
  1   292     -0.37042    1.10751
  1   293     -0.33565    0.93416


Fermi level: -0.34884

No gap

Forces in eV/Ang:
  0 Pd    0.01536   -0.02452   -0.03455
  1 Pd    0.05655   -0.02186   -0.01621
  2 Pd   -0.04712   -0.01077   -0.00508
  3 Pd   -0.00127    0.01506    0.04617
  4 Au   -0.00025   -0.03774   -0.02088
  5 Pd    0.02479    0.03942    0.01916
  6 Pd    0.05378   -0.01060    0.01564
  7 Pd    0.01772    0.01716    0.06752
  8 Au   -0.06638    0.00401    0.01607
  9 Au    0.01159    0.02023    0.03495
 10 Pd   -0.04701    0.04931   -0.07779
 11 Pd   -0.02441    0.03263   -0.06998
 12 Pd    0.04402   -0.00019    0.04779
 13 Pd   -0.02912   -0.00082    0.01371
 14 Pd    0.03148   -0.01923    0.01649
 15 Pd   -0.02326   -0.02623    0.02594
 16 Pd    0.00449    0.03795    0.00398
 17 Pd    0.02954   -0.00388   -0.07540
 18 Pd    0.00963   -0.03790    0.00181
 19 Pd    0.03259    0.01730    0.01746
 20 Pd   -0.00008   -0.00765    0.03031
 21 Au   -0.00134    0.02288    0.00472
 22 Pd   -0.02523   -0.01347   -0.02953
 23 Pd   -0.02323    0.01863   -0.01978
 24 Au   -0.02195    0.00681    0.02969
 25 Pd    0.01975   -0.00328    0.06915
 26 Pd   -0.01500    0.00612    0.00312
 27 Pd    0.00630   -0.01396    0.01052
 28 Pd   -0.00172   -0.00531   -0.02074
 29 Pd   -0.03048    0.01223   -0.04804
 30 Au    0.00106   -0.00876   -0.09143
 31 Pd    0.02905   -0.02953    0.02215
 32 Pd    0.02495   -0.02041    0.03080
 33 Pd    0.03527   -0.04098   -0.04999
 34 Pd    0.02268    0.00266   -0.02231
 35 Au   -0.04877    0.02492    0.05738
 36 Pd   -0.04813   -0.00688   -0.02008
 37 Pd    0.03336    0.02099   -0.00189
 38 Au   -0.04449   -0.00194    0.03535

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.364334    0.033506   10.204357    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.144616    2.133162   10.147417    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.567302    4.065535   10.863857    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816503    1.833649   10.872093    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.235741    3.646738   11.505358    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451258    1.450822   11.620650    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944972    3.314168   12.518891    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.130068    1.114155   12.571201    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.711006    2.945062   13.345939    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.883166    0.722223   13.355098    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395381    2.548878   14.170449    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612446    0.374325   14.170995    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080064    2.186411   15.014811    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302933    0.008498   14.996043    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784422    1.840518   15.836951    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594308    4.040586   15.822334    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502416    1.457451   16.605661    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296870    3.646134   16.590106    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226471    1.132858   17.485989    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973176    3.285668   17.506259    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911656    0.718677   18.263073    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.680130    2.920000   18.379827    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555048    0.360669   19.045402    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394535    2.580572   19.009314    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.864507    4.365251    9.994467    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682518    6.576641   10.090058    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367431    6.256958   10.850299    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019354    5.861970   11.652612    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.717262    5.502756   12.542627    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.501483    5.125989   13.341044    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.186268    4.767608   14.150788    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.649993    6.580452   15.015893    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877515    4.392808   15.008682    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.376905    6.236860   15.791961    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.103843    5.857202   16.606121    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.787372    5.506604   17.602387    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.521816    5.121489   18.239628    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.129359    4.746784   18.969645    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.869449    6.999123   19.070999    ( 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 06:07:56  -112.751660  -2.66
iter:   2 06:08:44  -113.366057  -3.11  -2.73
iter:   3 06:09:32  -112.736491  -3.36  -2.30
iter:   4 06:10:19  -112.663961  -4.18  -2.75
iter:   5 06:11:06  -112.662955c -4.76  -3.27
iter:   6 06:11:54  -112.661563c -4.81  -3.31
iter:   7 06:12:44  -112.661047c -4.99  -3.46
iter:   8 06:13:24  -112.661031c -5.50  -3.63
iter:   9 06:14:06  -112.660813c -5.61  -3.68
iter:  10 06:14:47  -112.660483c -5.70  -3.80
iter:  11 06:15:29  -112.660385c -6.03  -3.95
iter:  12 06:16:10  -112.660272c -6.32  -4.03c
iter:  13 06:16:51  -112.660199c -6.47  -4.16c
iter:  14 06:17:26  -112.660165c -6.69  -4.29c
iter:  15 06:18:07  -112.660156c -6.92  -4.36c
iter:  16 06:18:50  -112.660179c -7.14  -4.38c
iter:  17 06:19:30  -112.660188c -7.40c -4.44c

Converged after 17 iterations.

Dipole moment: (-1.096634, -3.427079, 0.373185) |e|*Ang

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

Kinetic:       -195.552408
Potential:      +28.554958
External:        +0.000000
XC:             +58.163287
Entropy (-ST):   -2.149873
Local:           -2.751088
--------------------------
Free energy:   -113.735124
Extrapolated:  -112.660188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45587    1.47563
  0   291     -0.39784    1.22335
  0   292     -0.37658    1.12027
  0   293     -0.36660    1.07084

  1   290     -0.41291    1.29363
  1   291     -0.38769    1.17464
  1   292     -0.37304    1.10280
  1   293     -0.33870    0.93160


Fermi level: -0.35240

No gap

Forces in eV/Ang:
  0 Pd   -0.00885   -0.00977   -0.03715
  1 Pd    0.00057   -0.00725   -0.02300
  2 Pd   -0.00536   -0.03287    0.00799
  3 Pd    0.00681   -0.00246    0.02799
  4 Au    0.02982   -0.01505    0.00261
  5 Pd    0.03484    0.00384    0.02460
  6 Pd    0.01568   -0.01542    0.00638
  7 Pd    0.02655   -0.00313   -0.01217
  8 Au   -0.02488    0.02753    0.01444
  9 Au   -0.01040   -0.00292    0.03829
 10 Pd   -0.03100    0.03125   -0.02589
 11 Pd    0.00172    0.00588   -0.02509
 12 Pd    0.00637    0.00186    0.02553
 13 Pd   -0.02153    0.01538   -0.00219
 14 Pd    0.02546   -0.03885    0.03373
 15 Pd   -0.00554   -0.00586    0.00241
 16 Pd    0.00485    0.01423   -0.01614
 17 Pd    0.01955    0.00838   -0.01017
 18 Pd   -0.01835   -0.00851   -0.00448
 19 Pd    0.00229   -0.00255    0.00031
 20 Pd    0.00334   -0.00070    0.00385
 21 Au   -0.00989    0.00599   -0.01423
 22 Pd   -0.01392   -0.01266   -0.03062
 23 Pd   -0.00135    0.01584   -0.01074
 24 Au   -0.02450    0.01818    0.02802
 25 Pd   -0.00753    0.01317    0.03542
 26 Pd    0.01537   -0.01718    0.00709
 27 Pd    0.02724    0.01138   -0.00476
 28 Pd    0.00711    0.01448    0.01329
 29 Pd   -0.03275   -0.00190   -0.02957
 30 Au    0.00862   -0.00117   -0.04492
 31 Pd    0.01723   -0.02023    0.00693
 32 Pd   -0.00831    0.00711    0.00799
 33 Pd    0.03092   -0.02794   -0.03418
 34 Pd   -0.02162   -0.00282   -0.01904
 35 Au   -0.03789    0.02101    0.01285
 36 Pd   -0.00860   -0.00280   -0.02214
 37 Pd    0.01233    0.00700    0.00337
 38 Au   -0.02017    0.00430    0.02933

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.365840    0.032400   10.201485    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.148312    2.129969   10.145737    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564373    4.062031   10.864222    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818062    1.834071   10.876751    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.238496    3.643733   11.501041    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455117    1.452586   11.622319    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947569    3.312493   12.520081    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132974    1.115289   12.573303    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.706354    2.948493   13.348014    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882182    0.722820   13.361221    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390801    2.554617   14.164143    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612236    0.376197   14.165751    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082516    2.186729   15.019591    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299920    0.010140   14.996655    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788638    1.835764   15.842424    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592565    4.039144   15.824576    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503117    1.460190   16.603689    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300500    3.646822   16.585097    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225632    1.130741   17.486939    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975155    3.285953   17.508388    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912375    0.717996   18.264598    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.678678    2.921522   18.380586    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551884    0.358838   19.039807    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.393814    2.583266   19.005811    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.860863    4.366835    9.997349    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682698    6.577417   10.097092    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368535    6.255580   10.850486    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021310    5.862110   11.651495    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.716677    5.504214   12.543623    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497598    5.125669   13.335431    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.187205    4.766701   14.141074    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652412    6.576467   15.018651    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877471    4.393018   15.011930    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381885    6.232357   15.785697    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.103174    5.856953   16.602526    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.781592    5.509788   17.609309    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.519740    5.120599   18.235708    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.130869    4.747933   18.967645    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.862819    7.000696   19.075352    ( 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 06:20:33  -112.678463  -3.25
iter:   2 06:21:15  -112.787441  -3.85  -3.13
iter:   3 06:21:57  -112.677141c -4.15  -2.66
iter:   4 06:22:33  -112.666883c -4.88  -3.13
iter:   5 06:23:13  -112.666413c -5.38  -3.54
iter:   6 06:23:55  -112.666271c -5.52  -3.65
iter:   7 06:24:36  -112.666316c -5.60  -3.79
iter:   8 06:25:16  -112.666426c -5.97  -3.96
iter:   9 06:25:57  -112.666573c -6.19  -4.00c
iter:  10 06:26:37  -112.666201c -6.21  -3.84
iter:  11 06:27:18  -112.666141c -6.55  -4.20c
iter:  12 06:27:59  -112.666082c -6.70  -4.28c
iter:  13 06:28:40  -112.666051c -7.15  -4.41c
iter:  14 06:29:20  -112.666046c -7.26  -4.55c
iter:  15 06:30:01  -112.666040c -7.15  -4.67c
iter:  16 06:30:43  -112.666048c -7.78c -4.64c

Converged after 16 iterations.

Dipole moment: (-1.180222, -3.577287, 0.388873) |e|*Ang

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

Kinetic:       -195.440036
Potential:      +28.463378
External:        +0.000000
XC:             +58.146571
Entropy (-ST):   -2.148598
Local:           -2.761663
--------------------------
Free energy:   -113.740347
Extrapolated:  -112.666048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45641    1.47622
  0   291     -0.39878    1.22597
  0   292     -0.37720    1.12141
  0   293     -0.36682    1.07000

  1   290     -0.41271    1.29092
  1   291     -0.38720    1.17035
  1   292     -0.37300    1.10068
  1   293     -0.33927    0.93250


Fermi level: -0.35280

No gap

Forces in eV/Ang:
  0 Pd   -0.00086   -0.00226   -0.01240
  1 Pd    0.00483   -0.00560   -0.01228
  2 Pd    0.00556   -0.01564   -0.00070
  3 Pd    0.00539   -0.00963    0.02149
  4 Au    0.02163    0.00088   -0.00417
  5 Pd    0.01678   -0.00326    0.01888
  6 Pd    0.00687   -0.01352    0.00227
  7 Pd    0.00733   -0.00207   -0.00489
  8 Au   -0.01087    0.00623    0.02532
  9 Au    0.00388   -0.00346    0.02785
 10 Pd   -0.00202    0.00979   -0.00686
 11 Pd    0.00244    0.00674   -0.01300
 12 Pd   -0.00405   -0.00608    0.01604
 13 Pd    0.00154    0.02317   -0.00733
 14 Pd    0.01173   -0.02007    0.01790
 15 Pd   -0.00492    0.00394   -0.00051
 16 Pd    0.00839    0.01059   -0.01818
 17 Pd    0.00946    0.00293   -0.01163
 18 Pd   -0.01257   -0.00195    0.00280
 19 Pd   -0.00382   -0.00854    0.00442
 20 Pd   -0.00391   -0.01213    0.00112
 21 Au   -0.00237    0.00408   -0.00365
 22 Pd   -0.00574   -0.00234   -0.02890
 23 Pd   -0.00256    0.00650   -0.01313
 24 Au   -0.01386    0.00846    0.01723
 25 Pd   -0.00111    0.00025    0.02757
 26 Pd    0.00751   -0.00886    0.00585
 27 Pd    0.01964    0.01584   -0.01552
 28 Pd   -0.00706    0.01288    0.02618
 29 Pd   -0.01016    0.00157   -0.01278
 30 Au    0.00252   -0.00129   -0.01431
 31 Pd   -0.00227   -0.01272    0.02125
 32 Pd   -0.00743    0.00487    0.01407
 33 Pd    0.01058   -0.02001   -0.03089
 34 Pd   -0.01354    0.00335   -0.00952
 35 Au   -0.01580    0.01216    0.00335
 36 Pd   -0.00362   -0.00038   -0.02131
 37 Pd   -0.00247    0.00250   -0.00563
 38 Au   -0.01953    0.01416    0.01576

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.367733    0.031010   10.197875    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.152959    2.125954   10.143624    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.560693    4.057627   10.864682    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820021    1.834601   10.882607    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.241960    3.639956   11.495616    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459968    1.454802   11.624417    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950833    3.310388   12.521577    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136627    1.116714   12.575946    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.700506    2.952807   13.350622    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.880946    0.723570   13.368918    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385045    2.561831   14.156217    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611972    0.378551   14.159161    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085597    2.187129   15.025599    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296133    0.012204   14.997423    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793937    1.829789   15.849305    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590374    4.037331   15.827394    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503998    1.463634   16.601210    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305062    3.647688   16.578800    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.224576    1.128079   17.488133    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977641    3.286312   17.511064    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913279    0.717141   18.266514    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.676852    2.923435   18.381539    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547907    0.356536   19.032774    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392908    2.586653   19.001408    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.856284    4.368827   10.000972    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682924    6.578393   10.105934    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369923    6.253848   10.850720    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.023769    5.862285   11.650092    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.715941    5.506046   12.544874    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492714    5.125267   13.328376    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.188383    4.765561   14.128864    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655451    6.571459   15.022117    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877415    4.393282   15.016012    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388144    6.226697   15.777822    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102333    5.856641   16.598008    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.774328    5.513790   17.618010    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.517130    5.119479   18.230780    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.132767    4.749376   18.965130    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.854484    7.002671   19.080824    ( 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 06:31:45  -112.809939  -3.03
iter:   2 06:32:26  -115.585283  -2.70  -2.61
iter:   3 06:33:09  -112.697028  -3.11  -2.01
iter:   4 06:33:51  -112.670933  -4.06  -2.99
iter:   5 06:34:32  -112.669841c -4.80  -3.43
iter:   6 06:35:12  -112.669341c -5.26  -3.51
iter:   7 06:35:54  -112.669330c -5.26  -3.66
iter:   8 06:36:38  -112.669338c -5.76  -3.84
iter:   9 06:37:20  -112.669063c -5.96  -3.94
iter:  10 06:38:03  -112.669109c -6.25  -4.13c
iter:  11 06:38:44  -112.668925c -6.27  -4.03c
iter:  12 06:39:28  -112.668859c -6.68  -4.25c
iter:  13 06:40:10  -112.668858c -7.11  -4.44c
iter:  14 06:40:51  -112.668845c -7.07  -4.46c
iter:  15 06:41:34  -112.668875c -7.13  -4.55c
iter:  16 06:42:17  -112.668879c -7.67c -4.67c

Converged after 16 iterations.

Dipole moment: (-1.292887, -3.766927, 0.410138) |e|*Ang

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

Kinetic:       -195.249939
Potential:      +28.300628
External:        +0.000000
XC:             +58.110572
Entropy (-ST):   -2.146728
Local:           -2.756776
--------------------------
Free energy:   -113.742243
Extrapolated:  -112.668879

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45612    1.47374
  0   291     -0.39953    1.22788
  0   292     -0.37793    1.12330
  0   293     -0.36701    1.06922

  1   290     -0.41233    1.28759
  1   291     -0.38652    1.16537
  1   292     -0.37279    1.09792
  1   293     -0.33984    0.93359


Fermi level: -0.35314

No gap

Forces in eV/Ang:
  0 Pd    0.00004    0.01470    0.00708
  1 Pd   -0.00301   -0.00001   -0.00667
  2 Pd    0.02961    0.00207   -0.01050
  3 Pd    0.00155   -0.02412    0.00512
  4 Au    0.01355    0.02261   -0.01523
  5 Pd   -0.00590   -0.02129    0.00329
  6 Pd   -0.01093   -0.00887   -0.01077
  7 Pd   -0.01756   -0.00480   -0.01857
  8 Au    0.00699   -0.02010    0.03221
  9 Au    0.02062   -0.00488    0.00993
 10 Pd    0.03941   -0.02414    0.02729
 11 Pd    0.00793   -0.00195    0.00863
 12 Pd   -0.02139   -0.01336   -0.00817
 13 Pd    0.02837    0.03188   -0.02282
 14 Pd   -0.01439    0.00353   -0.01184
 15 Pd    0.00454    0.01765   -0.01399
 16 Pd    0.01471   -0.00104   -0.02175
 17 Pd   -0.00821   -0.00331    0.00485
 18 Pd   -0.00856    0.01370    0.00727
 19 Pd   -0.02192   -0.01907    0.00236
 20 Pd   -0.01614   -0.02251   -0.01086
 21 Au    0.00338    0.00122    0.00816
 22 Pd    0.01427    0.00790   -0.02116
 23 Pd    0.00317   -0.00924   -0.00784
 24 Au    0.00199   -0.00653    0.00368
 25 Pd    0.00370   -0.01141    0.00186
 26 Pd    0.00169   -0.00259    0.00071
 27 Pd    0.01526    0.02660   -0.02851
 28 Pd   -0.02047    0.00948    0.03751
 29 Pd    0.02175    0.00472    0.01141
 30 Au   -0.00369   -0.00126    0.02259
 31 Pd   -0.02765    0.00597    0.02357
 32 Pd   -0.01654    0.00267    0.00665
 33 Pd   -0.01870   -0.00503   -0.01753
 34 Pd   -0.01198    0.00756    0.00944
 35 Au    0.01098    0.00066   -0.00727
 36 Pd    0.01125    0.00679   -0.01823
 37 Pd   -0.02000   -0.00322   -0.01275
 38 Au   -0.01896    0.02565   -0.00264

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.367654    0.032247   10.198378    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.152600    2.126142   10.143040    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.563168    4.058035   10.863833    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820077    1.832666   10.882713    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.242921    3.641989   11.494706    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459233    1.453113   11.624637    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949786    3.309841   12.520692    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135097    1.116394   12.574535    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.701421    2.951126   13.353260    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882581    0.723053   13.369565    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388411    2.559657   14.158630    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612672    0.378318   14.160192    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083874    2.186127   15.024599    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298446    0.014529   14.995592    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792588    1.830450   15.847994    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590709    4.038724   15.826084    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505061    1.463400   16.599490    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304230    3.647419   16.579080    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223931    1.129131   17.488738    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975930    3.284810   17.511118    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911890    0.715371   18.265623    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.677192    2.923521   18.382083    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549227    0.357393   19.031385    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.393129    2.585688   19.001097    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.856682    4.368157   10.001189    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683283    6.577302   10.105761    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369960    6.253663   10.850751    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024869    5.864269   11.647972    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.714418    5.506668   12.547866    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494553    5.125623   13.329567    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.188139    4.765537   14.131248    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653104    6.572104   15.023807    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.876022    4.393449   15.016486    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386480    6.226501   15.776548    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101501    5.857235   16.598677    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.775484    5.513580   17.617042    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.517958    5.120083   18.229575    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.131138    4.749080   18.964427    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.853269    7.004729   19.080446    ( 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 06:43:23  -112.744856  -3.81
iter:   2 06:44:06  -114.362174  -3.01  -2.76
iter:   3 06:44:49  -112.676529  -3.39  -2.09
iter:   4 06:45:34  -112.671835  -4.39  -3.32
iter:   5 06:46:18  -112.670983c -5.47  -3.62
iter:   6 06:47:02  -112.670737c -5.92  -3.83
iter:   7 06:47:46  -112.670565c -5.96  -3.96
iter:   8 06:48:29  -112.670464c -6.33  -4.13c
iter:   9 06:49:13  -112.670465c -6.92  -4.28c
iter:  10 06:49:58  -112.670445c -6.88  -4.35c
iter:  11 06:50:43  -112.670444c -7.04  -4.40c
iter:  12 06:51:26  -112.670435c -7.46c -4.63c

Converged after 12 iterations.

Dipole moment: (-1.338475, -4.010805, 0.438732) |e|*Ang

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

Kinetic:       -194.838783
Potential:      +27.942251
External:        +0.000000
XC:             +58.080033
Entropy (-ST):   -2.146301
Local:           -2.780786
--------------------------
Free energy:   -113.743586
Extrapolated:  -112.670435

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45590    1.47451
  0   291     -0.39890    1.22688
  0   292     -0.37733    1.12245
  0   293     -0.36682    1.07038

  1   290     -0.41202    1.28810
  1   291     -0.38603    1.16504
  1   292     -0.37240    1.09808
  1   293     -0.33948    0.93387


Fermi level: -0.35272

No gap

Forces in eV/Ang:
  0 Pd    0.00723    0.00640   -0.00593
  1 Pd    0.00512   -0.00552   -0.00444
  2 Pd    0.00378   -0.00966    0.01329
  3 Pd    0.00111   -0.00330    0.01643
  4 Au    0.00891    0.00746   -0.00222
  5 Pd   -0.00036    0.01073    0.00692
  6 Pd    0.00399   -0.00721    0.00321
  7 Pd    0.01248    0.00352   -0.01458
  8 Au    0.00709    0.00514    0.00139
  9 Au   -0.00132   -0.00798    0.00399
 10 Pd    0.00552    0.00697   -0.00796
 11 Pd    0.00993   -0.00670   -0.00068
 12 Pd    0.00633   -0.00084   -0.00040
 13 Pd   -0.00144   -0.00059    0.00060
 14 Pd   -0.00272   -0.00203    0.01707
 15 Pd   -0.00273    0.00183   -0.00284
 16 Pd   -0.00519    0.00257   -0.01071
 17 Pd    0.00094    0.00479    0.00236
 18 Pd   -0.00720    0.00022    0.00786
 19 Pd   -0.00383   -0.00439    0.00335
 20 Pd    0.00303   -0.00528   -0.00304
 21 Au   -0.00541   -0.00122   -0.00365
 22 Pd   -0.00689    0.00033   -0.02439
 23 Pd   -0.00370    0.00837   -0.00806
 24 Au    0.00973   -0.00345    0.01076
 25 Pd   -0.00003   -0.00394    0.01639
 26 Pd   -0.00099   -0.00292    0.00397
 27 Pd    0.00791    0.00175   -0.00076
 28 Pd    0.00474   -0.00699    0.01671
 29 Pd   -0.00295   -0.01059   -0.00784
 30 Au    0.01160    0.00654   -0.00177
 31 Pd   -0.01005   -0.00177    0.01207
 32 Pd   -0.01395    0.00019    0.01130
 33 Pd   -0.00208    0.00422   -0.01040
 34 Pd   -0.00165    0.00308    0.00010
 35 Au   -0.01285   -0.00269    0.00100
 36 Pd    0.00362    0.00246   -0.01311
 37 Pd   -0.00693    0.00346   -0.00914
 38 Au   -0.00779    0.00793    0.00070

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.329    28.328   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    121.780   121.780   1.5% ||
Hamiltonian:                                19.358     0.116   0.0% |
 Atomic:                                     2.785     1.608   0.0% |
  XC Correction:                             1.177     1.177   0.0% |
 Calculate atomic Hamiltonians:             10.278    10.278   0.1% |
 Communicate:                                0.139     0.139   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.082     0.082   0.0% |
 XC 3D grid:                                 5.958     5.958   0.1% |
LCAO initialization:                        72.185     0.440   0.0% |
 LCAO eigensolver:                           7.940     0.003   0.0% |
  Calculate projections:                     0.035     0.035   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 3.064     3.064   0.0% |
  Orbital Layouts:                           0.395     0.395   0.0% |
  Potential matrix:                          4.381     4.381   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                              61.582    61.582   0.8% |
 Set positions (LCAO WFS):                   2.223     1.194   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.674     0.674   0.0% |
  ST tci:                                    0.272     0.272   0.0% |
  mktci:                                     0.081     0.081   0.0% |
PWDescriptor:                                0.753     0.753   0.0% |
Redistribute:                                0.063     0.063   0.0% |
SCF-cycle:                                7602.289   151.928   1.9% ||
 Davidson:                                6459.636  1198.057  15.2% |-----|
  Apply H:                                 701.640   685.502   8.7% |--|
   HMM T:                                   16.138    16.138   0.2% |
  Subspace diag:                          1107.464     0.056   0.0% |
   calc_h_matrix:                          837.696   166.419   2.1% ||
    Apply H:                               671.276   654.892   8.3% |--|
     HMM T:                                 16.384    16.384   0.2% |
   diagonalize:                             19.726    19.726   0.2% |
   rotate_psi:                             249.987   249.987   3.2% ||
  calc. matrices:                         2394.393  1005.312  12.7% |----|
   Apply H:                               1389.081  1357.130  17.2% |------|
    HMM T:                                  31.951    31.951   0.4% |
  diagonalize:                             623.842   623.842   7.9% |--|
  rotate_psi:                              434.239   434.239   5.5% |-|
 Density:                                  611.736     0.012   0.0% |
  Atomic density matrices:                   1.977     1.977   0.0% |
  Mix:                                     246.004   246.004   3.1% ||
  Multipole moments:                         0.150     0.150   0.0% |
  Pseudo density:                          363.593   363.582   4.6% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              354.024     2.553   0.0% |
  Atomic:                                   47.956    25.382   0.3% |
   XC Correction:                           22.574    22.574   0.3% |
  Calculate atomic Hamiltonians:           187.674   187.674   2.4% ||
  Communicate:                               2.468     2.468   0.0% |
  Poisson:                                   1.388     1.388   0.0% |
  XC 3D grid:                              111.985   111.985   1.4% ||
 Orthonormalize:                            24.966     0.005   0.0% |
  calc_s_matrix:                             3.876     3.876   0.0% |
  inverse-cholesky:                          0.425     0.425   0.0% |
  projections:                              14.004    14.004   0.2% |
  rotate_psi_s:                              6.656     6.656   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      47.637    47.637   0.6% |
-------------------------------------------------------------------
Total:                                              7892.396 100.0%

Memory usage: 925.81 MiB
Date: Mon Mar 27 06:51:41 2023
