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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 06:27:46 2023
Arch:   x86_64
Pid:    84272
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: -8007837.612181

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 175.30 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 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: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Pd     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     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 Au     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 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 Pd     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     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 Au    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)
  38 Pd     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 06:29:18  -145.067979
iter:   2 06:29:54  -136.756610  -1.32  -1.21
iter:   3 06:30:28  -148.174930  -1.43  -1.26
iter:   4 06:31:03  -134.461516  -1.33  -1.22
iter:   5 06:31:36  -124.287408  -0.62  -1.31
iter:   6 06:32:12  -117.268816  -1.62  -1.69
iter:   7 06:32:46  -114.341665  -2.05  -1.80
iter:   8 06:33:20  -113.950041  -2.08  -1.83
iter:   9 06:33:54  -113.741284  -2.38  -1.91
iter:  10 06:34:29  -112.437560  -2.34  -1.95
iter:  11 06:35:03  -112.175885  -2.69  -2.11
iter:  12 06:35:37  -112.064324  -3.16  -2.25
iter:  13 06:36:11  -112.192820c -3.39  -2.29
iter:  14 06:36:45  -112.303577c -3.12  -2.31
iter:  15 06:37:18  -111.965831  -3.30  -2.29
iter:  16 06:37:53  -111.888275  -3.68  -2.43
iter:  17 06:38:28  -111.817749c -3.50  -2.58
iter:  18 06:39:02  -111.811020c -3.75  -2.95
iter:  19 06:39:35  -111.810622c -4.06  -3.03
iter:  20 06:40:10  -111.805883c -4.98  -3.16
iter:  21 06:40:46  -111.807522c -4.97  -3.21
iter:  22 06:41:20  -111.804213c -5.10  -3.27
iter:  23 06:41:53  -111.804843c -5.65  -3.50
iter:  24 06:42:27  -111.803944c -5.35  -3.51
iter:  25 06:43:03  -111.803845c -5.71  -3.78
iter:  26 06:43:37  -111.803397c -6.26  -3.91
iter:  27 06:44:11  -111.803825c -6.50  -3.85
iter:  28 06:44:45  -111.803431c -6.34  -3.99
iter:  29 06:45:19  -111.803543c -6.53  -4.18c
iter:  30 06:45:49  -111.803457c -7.00  -4.34c
iter:  31 06:46:23  -111.803521c -7.21  -4.46c
iter:  32 06:46:55  -111.803540c -7.28  -4.52c
iter:  33 06:47:28  -111.803495c -7.58c -4.65c

Converged after 33 iterations.

Dipole moment: (1.369272, 2.596970, -0.250747) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -178.925925
Potential:      +11.465832
External:        +0.000000
XC:             +59.813965
Entropy (-ST):   -2.229625
Local:           -3.042555
--------------------------
Free energy:   -112.918307
Extrapolated:  -111.803495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.40724    1.44809
  0   293     -0.38031    1.33429
  0   294     -0.36492    1.26428
  0   295     -0.33158    1.10367

  1   292     -0.39126    1.38204
  1   293     -0.36709    1.27434
  1   294     -0.34503    1.16964
  1   295     -0.32789    1.08534


Fermi level: -0.31077

No gap

Forces in eV/Ang:
  0 Pd    0.18820    0.07473    0.53607
  1 Au    0.03550   -0.00435   -0.03266
  2 Pd   -0.06289   -0.19469   -0.13944
  3 Pd    0.11180    0.13130    0.04764
  4 Pd    0.01876   -0.13287   -0.21449
  5 Pd    0.00794    0.08087   -0.19173
  6 Pd   -0.11061    0.00533    0.12399
  7 Pd   -0.21888    0.11431    0.01304
  8 Pd   -0.05052   -0.41298   -0.06999
  9 Pd   -0.00926    0.47407   -0.04859
 10 Pd    0.20652   -0.27256    0.02614
 11 Pd    0.28711    0.26372    0.04643
 12 Pd   -0.12334    0.15094   -0.06641
 13 Pd   -0.26487    0.10548    0.05951
 14 Pd   -0.09420    0.21912   -0.05960
 15 Au   -0.17892   -0.49697    0.32852
 16 Pd    0.16603   -0.01683    0.04283
 17 Pd    0.32385   -0.20018    0.15441
 18 Pd    0.01906    0.15019    0.34895
 19 Pd    0.02793    0.02803    0.24249
 20 Pd    0.01009    0.14491    0.20355
 21 Pd   -0.06291   -0.10963    0.04911
 22 Pd    0.10142    0.07298    0.01417
 23 Pd    0.01484   -0.00371   -0.27274
 24 Pd   -0.03368    0.00663    0.10076
 25 Pd   -0.03940   -0.07949   -0.07882
 26 Au    0.16306    0.03578   -0.63345
 27 Pd   -0.14289   -0.05892   -0.23362
 28 Au   -0.34547   -0.07615   -0.29648
 29 Au    0.32286   -0.31172   -0.28931
 30 Pd    0.31500   -0.08698   -0.00267
 31 Au   -0.38615    0.50238    0.20927
 32 Pd   -0.37671   -0.18093    0.05684
 33 Au    0.44208    0.27232    0.27309
 34 Pd    0.21455   -0.04222    0.15218
 35 Pd   -0.15804    0.01105    0.45359
 36 Pd    0.03575   -0.08337    0.19692
 37 Pd   -0.08830    0.00198   -0.45083
 38 Pd   -0.27050   -0.08138   -0.63335

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298468    0.007473   10.122621    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.078030    2.197777   10.065748    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581110    4.010586   10.874295    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803747    1.844973   10.893003    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281524    3.650399   11.686015    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485609    1.473562   11.688291    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960836    3.297851   12.539089    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155176    1.110537   12.527993    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684932    2.889651   13.338915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894225    0.780144   13.341055    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402884    2.537324   14.167754    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616110    0.392740   14.169783    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062146    2.213306   14.977724    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.253161    0.010548   14.990316    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783148    1.853755   15.797630    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.569507    3.980358   15.836442    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501419    1.463791   16.627098    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312033    3.643668   16.638256    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178971    1.114125   17.476936    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974690    3.300121   17.466290    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896160    0.747228   18.281620    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683692    2.919986   18.266176    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.597541    0.373667   19.081908    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383716    2.564209   19.053217    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865945    4.397086   10.079090    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660206    6.586686   10.061132    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.398538    6.231845   10.824894    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.060191    5.856006   11.684102    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.732182    5.487915   12.497042    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.517102    5.097989   13.316984    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.208564    4.754095   14.164873    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.625531    6.644873   15.005292    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.831642    4.378330   14.990049    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.426440    6.255498   15.830899    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095936    5.857676   16.638033    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.750925    5.496634   17.487400    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488391    5.120824   18.280958    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.168234    4.762990   19.035407    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.944846    6.952866   19.017155    ( 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 06:48:18  -122.006375  -1.26
iter:   2 06:48:53  -172.209811  -0.96  -1.73
iter:   3 06:49:25  -118.528457  -1.55  -1.33
iter:   4 06:49:58  -113.464023  -2.05  -1.88
iter:   5 06:50:30  -112.637343  -2.72  -2.21
iter:   6 06:51:03  -112.307685  -2.52  -2.37
iter:   7 06:51:35  -112.368969  -3.26  -2.48
iter:   8 06:52:06  -112.172828c -3.72  -2.41
iter:   9 06:52:39  -112.125348c -3.51  -2.66
iter:  10 06:53:13  -112.120130c -3.95  -2.82
iter:  11 06:53:45  -112.114909c -4.63  -2.90
iter:  12 06:54:17  -112.109399c -4.20  -2.97
iter:  13 06:54:50  -112.111971c -4.55  -3.17
iter:  14 06:55:22  -112.117588c -4.91  -3.12
iter:  15 06:55:55  -112.108028c -5.14  -3.15
iter:  16 06:56:27  -112.106743c -4.95  -3.38
iter:  17 06:56:59  -112.106814c -5.23  -3.66
iter:  18 06:57:35  -112.107433c -5.68  -3.81
iter:  19 06:58:09  -112.106762c -6.10  -3.76
iter:  20 06:58:42  -112.107080c -6.22  -3.93
iter:  21 06:59:16  -112.106612c -6.18  -3.99
iter:  22 06:59:52  -112.106889c -6.73  -4.05c
iter:  23 07:00:25  -112.106706c -6.73  -4.23c
iter:  24 07:00:58  -112.106690c -6.92  -4.29c
iter:  25 07:01:34  -112.106739c -6.84  -4.41c
iter:  26 07:02:09  -112.106853c -7.17  -4.61c
iter:  27 07:02:42  -112.106760c -7.61c -4.75c

Converged after 27 iterations.

Dipole moment: (3.563907, 3.038170, -0.300866) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -185.493538
Potential:      +17.139067
External:        +0.000000
XC:             +60.395641
Entropy (-ST):   -2.226979
Local:           -3.034440
--------------------------
Free energy:   -113.220249
Extrapolated:  -112.106760

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41166    1.42769
  0   293     -0.38803    1.32653
  0   294     -0.37312    1.25836
  0   295     -0.33757    1.08640

  1   292     -0.40108    1.38351
  1   293     -0.37529    1.26849
  1   294     -0.34901    1.14285
  1   295     -0.32898    1.04363


Fermi level: -0.32025

No gap

Forces in eV/Ang:
  0 Pd    0.11501    0.04171    0.29934
  1 Au    0.10034    0.00600   -0.01314
  2 Pd   -0.00565   -0.03479   -0.09881
  3 Pd    0.00205    0.05094   -0.04817
  4 Pd    0.01266   -0.04304   -0.22227
  5 Pd   -0.01491    0.04802   -0.15737
  6 Pd   -0.10306   -0.00627   -0.02745
  7 Pd   -0.04171    0.02507    0.06124
  8 Pd    0.07092    0.06376   -0.00117
  9 Pd   -0.02471   -0.12896    0.00141
 10 Pd    0.05917    0.05463    0.03504
 11 Pd   -0.02667   -0.06269   -0.05801
 12 Pd   -0.10188    0.02036    0.02269
 13 Pd   -0.03164   -0.04421    0.04412
 14 Pd   -0.12926   -0.07429    0.03356
 15 Au    0.05875    0.27705   -0.08515
 16 Pd    0.14650   -0.01344    0.05948
 17 Pd    0.06221    0.00635   -0.09419
 18 Pd    0.10336    0.11829    0.20696
 19 Pd    0.08954   -0.03567    0.21068
 20 Pd    0.03223    0.01201    0.15207
 21 Pd   -0.06811   -0.08887    0.15318
 22 Pd   -0.01478    0.08864    0.09596
 23 Pd   -0.03484    0.04295   -0.09945
 24 Pd   -0.05576   -0.07741   -0.03743
 25 Pd    0.07245   -0.01392    0.00363
 26 Au   -0.00027    0.01119   -0.30537
 27 Pd   -0.22564   -0.05633   -0.09776
 28 Au    0.09974    0.05473    0.17351
 29 Au   -0.05368    0.08572    0.11979
 30 Pd   -0.01943    0.04868   -0.00683
 31 Au    0.06371   -0.18716   -0.00729
 32 Pd    0.05950    0.06480    0.03046
 33 Au   -0.13970   -0.12905   -0.08936
 34 Pd    0.14931   -0.04312   -0.08310
 35 Pd    0.07373   -0.03850    0.21043
 36 Pd   -0.03075   -0.01650    0.02150
 37 Pd   -0.06965   -0.00211   -0.19933
 38 Pd   -0.18281   -0.02822   -0.25414

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315885    0.013952   10.169118    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.089982    2.198328   10.063477    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578903    4.001846   10.859892    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806790    1.853895   10.888894    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283392    3.642307   11.656116    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484167    1.480892   11.666117    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946691    3.297294   12.539188    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145064    1.116181   12.535071    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691474    2.886270   13.337022    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891269    0.777880   13.339987    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.414609    2.536476   14.172274    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.620406    0.392477   14.164560    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047810    2.219354   14.978551    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.242999    0.008335   14.996678    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766529    1.851089   15.799826    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.571472    3.998366   15.835337    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521747    1.461886   16.634732    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327051    3.639323   16.631767    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190841    1.130946   17.508537    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985260    3.296896   17.495618    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899966    0.752204   18.303508    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674601    2.907429   18.284295    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598468    0.385275   19.092840    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380250    2.568849   19.035384    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858951    4.388722   10.077505    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667197    6.583149   10.059546    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.402618    6.233980   10.775279    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.031724    5.848314   11.667441    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.734467    5.492027   12.508691    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.519323    5.099580   13.322894    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.214361    4.757267   14.164052    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.622821    6.636908   15.009762    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.828706    4.380911   14.994838    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.422186    6.248140   15.827933    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.117797    5.851861   16.632711    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.755067    5.492670   17.522020    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485903    5.116905   18.288289    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.158333    4.762808   19.002080    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.917883    6.947706   18.973188    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:03:34  -115.147677  -1.86
iter:   2 07:04:09  -141.316303  -1.41  -1.96
iter:   3 07:04:43  -115.038042  -1.98  -1.53
iter:   4 07:05:16  -112.500803  -2.48  -2.08
iter:   5 07:05:50  -112.284514  -3.23  -2.55
iter:   6 07:06:24  -112.308894c -3.71  -2.74
iter:   7 07:06:59  -112.230418c -3.86  -2.67
iter:   8 07:07:33  -112.222829c -4.54  -2.92
iter:   9 07:08:07  -112.212653c -4.23  -3.00
iter:  10 07:08:40  -112.212239c -4.72  -3.22
iter:  11 07:09:13  -112.211152c -5.18  -3.29
iter:  12 07:09:46  -112.211415c -4.89  -3.36
iter:  13 07:10:20  -112.212065c -5.34  -3.30
iter:  14 07:10:53  -112.209744c -5.41  -3.50
iter:  15 07:11:27  -112.209559c -5.77  -3.58
iter:  16 07:12:00  -112.209549c -5.70  -3.74
iter:  17 07:12:34  -112.209549c -5.95  -3.96
iter:  18 07:13:06  -112.209664c -6.28  -4.04c
iter:  19 07:13:40  -112.209136c -6.55  -4.04c
iter:  20 07:14:14  -112.209428c -6.79  -4.03c
iter:  21 07:14:47  -112.209197c -6.70  -4.21c
iter:  22 07:15:20  -112.209288c -6.86  -4.28c
iter:  23 07:15:55  -112.209329c -7.22  -4.55c
iter:  24 07:16:30  -112.209376c -7.46c -4.70c

Converged after 24 iterations.

Dipole moment: (2.915544, 3.185062, -0.317500) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -188.247894
Potential:      +19.374121
External:        +0.000000
XC:             +60.804428
Entropy (-ST):   -2.208164
Local:           -3.035949
--------------------------
Free energy:   -113.313458
Extrapolated:  -112.209376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41743    1.41062
  0   293     -0.39472    1.31203
  0   294     -0.38017    1.24498
  0   295     -0.34638    1.08094

  1   292     -0.41080    1.38270
  1   293     -0.38605    1.27239
  1   294     -0.35805    1.13855
  1   295     -0.33262    1.01229


Fermi level: -0.33016

No gap

Forces in eV/Ang:
  0 Pd    0.08154    0.00869    0.11820
  1 Au    0.08248   -0.03018   -0.02444
  2 Pd    0.02008    0.06713   -0.02195
  3 Pd   -0.02268    0.01030   -0.01839
  4 Pd   -0.08625    0.03482   -0.12049
  5 Pd   -0.03561    0.03577   -0.05743
  6 Pd    0.00012    0.01580   -0.00849
  7 Pd    0.01756   -0.02161    0.10093
  8 Pd    0.03463    0.07821    0.02232
  9 Pd    0.01256   -0.11288   -0.02117
 10 Pd   -0.06462    0.09927   -0.02397
 11 Pd   -0.07708   -0.03894   -0.07447
 12 Pd    0.03360   -0.07421    0.07466
 13 Pd    0.06041   -0.03526    0.01295
 14 Pd    0.00774   -0.02351    0.05735
 15 Au   -0.00719    0.02155    0.03136
 16 Pd   -0.04586    0.00212   -0.00548
 17 Pd   -0.01358    0.05895   -0.12115
 18 Pd    0.19683    0.04115    0.02660
 19 Pd    0.08215   -0.02364    0.11562
 20 Pd    0.02414   -0.06262    0.08305
 21 Pd    0.00787   -0.02175    0.02466
 22 Pd   -0.09071    0.01244   -0.01646
 23 Pd   -0.05088    0.07753   -0.00052
 24 Pd   -0.01066   -0.00507    0.02800
 25 Pd    0.05879   -0.01218    0.04342
 26 Au   -0.06190   -0.03839   -0.12755
 27 Pd   -0.08623   -0.05521    0.01278
 28 Au   -0.00249    0.00400    0.02988
 29 Au    0.02559    0.05558   -0.11106
 30 Pd   -0.07652    0.04850   -0.05067
 31 Au   -0.01541   -0.05174    0.08892
 32 Pd    0.09752   -0.01297    0.04603
 33 Au   -0.01589   -0.00003    0.02024
 34 Pd    0.00308   -0.03059   -0.17398
 35 Pd    0.11497   -0.03684    0.10179
 36 Pd   -0.03777    0.00503   -0.01606
 37 Pd   -0.05819    0.00803   -0.07239
 38 Pd   -0.10089   -0.00038    0.00673

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.336298    0.018568   10.210056    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.106710    2.194282   10.058798    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580157    4.005654   10.849544    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806027    1.860319   10.885170    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272279    3.642512   11.624945    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478688    1.489704   11.647122    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939838    3.299336   12.539352    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141131    1.116642   12.552177    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698420    2.891481   13.338642    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891737    0.766191   13.336081    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.412480    2.547138   14.171020    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614391    0.389713   14.152529    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045429    2.213008   14.988625    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.244552    0.003625   15.001683    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.759917    1.849043   15.808102    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.569368    4.003383   15.842750    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525280    1.461236   16.637495    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.334627    3.643701   16.613840    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223357    1.145068   17.528681    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001305    3.292586   17.526173    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904982    0.746983   18.326097    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671373    2.898168   18.295566    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587227    0.392464   19.095093    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371894    2.581524   19.025241    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854284    4.384713   10.081847    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677821    6.579179   10.064147    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.397329    6.229849   10.730746    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006679    5.836869   11.660045    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.731388    5.493440   12.514431    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.527210    5.104699   13.306685    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.209324    4.764411   14.156607    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.615491    6.631771   15.026213    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.837180    4.378225   15.003807    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.422922    6.248048   15.832455    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.129305    5.844793   16.607840    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.771147    5.486037   17.555004    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479996    5.115147   18.291078    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.145270    4.763879   18.973758    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.890046    6.944713   18.949714    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:17:21  -113.209522  -1.96
iter:   2 07:17:55  -114.782222  -2.22  -2.22
iter:   3 07:18:29  -114.208519  -2.47  -2.07
iter:   4 07:19:03  -112.297787  -3.15  -2.09
iter:   5 07:19:36  -112.283952  -3.79  -2.87
iter:   6 07:20:11  -112.276263c -4.33  -2.93
iter:   7 07:20:45  -112.269939c -4.37  -3.03
iter:   8 07:21:19  -112.269341c -4.46  -3.15
iter:   9 07:21:52  -112.267341c -4.95  -3.29
iter:  10 07:22:26  -112.266806c -5.12  -3.36
iter:  11 07:23:00  -112.267731c -4.96  -3.48
iter:  12 07:23:34  -112.266218c -5.58  -3.65
iter:  13 07:24:08  -112.266607c -5.74  -3.65
iter:  14 07:24:42  -112.266354c -5.68  -3.82
iter:  15 07:25:16  -112.266616c -6.01  -3.98
iter:  16 07:25:50  -112.266084c -6.40  -3.92
iter:  17 07:26:23  -112.265994c -6.28  -4.05c
iter:  18 07:26:57  -112.266110c -6.93  -4.18c
iter:  19 07:27:30  -112.265886c -6.76  -4.20c
iter:  20 07:28:03  -112.266017c -6.85  -4.28c
iter:  21 07:28:36  -112.266017c -7.13  -4.61c
iter:  22 07:29:10  -112.266079c -7.41c -4.76c

Converged after 22 iterations.

Dipole moment: (2.770499, 3.067918, -0.303594) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -190.000890
Potential:      +20.772961
External:        +0.000000
XC:             +61.084303
Entropy (-ST):   -2.188450
Local:           -3.028229
--------------------------
Free energy:   -113.360304
Extrapolated:  -112.266079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42633    1.40268
  0   293     -0.40398    1.30506
  0   294     -0.38668    1.22469
  0   295     -0.35952    1.09248

  1   292     -0.42074    1.37898
  1   293     -0.39652    1.27086
  1   294     -0.36776    1.13317
  1   295     -0.33934    0.99187


Fermi level: -0.34097

No gap

Forces in eV/Ang:
  0 Pd    0.03912   -0.01338   -0.01331
  1 Au    0.01885   -0.04097    0.01076
  2 Pd   -0.01961    0.05988   -0.00861
  3 Pd    0.00370   -0.00713    0.01746
  4 Pd   -0.03096   -0.02151   -0.06081
  5 Pd   -0.03425   -0.01171    0.02367
  6 Pd    0.01172   -0.01920    0.04291
  7 Pd    0.02606    0.03023    0.08424
  8 Pd   -0.02345    0.04493    0.02295
  9 Pd    0.02922   -0.02059    0.02123
 10 Pd   -0.07324    0.03437   -0.03743
 11 Pd   -0.03741    0.01946   -0.04910
 12 Pd    0.08177   -0.02255    0.02189
 13 Pd    0.01969    0.02615   -0.02678
 14 Pd    0.04695   -0.04563    0.01799
 15 Au    0.01776   -0.03814   -0.00245
 16 Pd   -0.02417   -0.00247   -0.04474
 17 Pd   -0.04073    0.00390   -0.07077
 18 Pd    0.02803    0.01285    0.00489
 19 Pd    0.03093    0.03634    0.02989
 20 Pd    0.02190   -0.06799    0.05180
 21 Pd    0.03749    0.01738    0.00880
 22 Pd   -0.06201   -0.02570   -0.03422
 23 Pd   -0.01368    0.02175    0.00603
 24 Pd    0.02089    0.03686    0.03056
 25 Pd    0.00643    0.00328    0.02618
 26 Au   -0.00056   -0.00384   -0.05018
 27 Pd   -0.01218   -0.00466    0.05506
 28 Au   -0.02579   -0.02135    0.00261
 29 Au   -0.02327    0.05566   -0.05986
 30 Pd   -0.01979   -0.02258   -0.06431
 31 Au    0.06121   -0.04597    0.04534
 32 Pd    0.03627   -0.06812    0.01278
 33 Au   -0.03004    0.02436   -0.02954
 34 Pd    0.00643    0.01548   -0.07035
 35 Pd    0.00844    0.00170    0.03890
 36 Pd   -0.01687    0.01621   -0.00782
 37 Pd   -0.02694    0.02814   -0.01186
 38 Pd   -0.03818    0.01328    0.05436

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.348446    0.018744   10.223981    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.114434    2.188042   10.058893    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577424    4.012984   10.844057    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806921    1.862115   10.886207    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266097    3.638404   11.605891    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472783    1.491110   11.642981    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937868    3.297136   12.545274    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142107    1.121690   12.567995    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697594    2.897579   13.341692    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895310    0.761273   13.337881    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404149    2.553501   14.166424    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609095    0.392021   14.142794    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053692    2.209693   14.993691    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.245767    0.005948   15.000119    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.762372    1.842438   15.812468    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.571339    4.001215   15.844243    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525816    1.460486   16.633220    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.333271    3.644289   16.599936    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.235591    1.152260   17.538369    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010296    3.296113   17.540934    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909494    0.737693   18.341027    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674357    2.896667   18.301670    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576854    0.392244   19.092533    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367854    2.587723   19.021107    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855079    4.387637   10.086741    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681827    6.578193   10.068285    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.396910    6.228808   10.707051    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.995681    5.832706   11.663235    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.727185    5.491362   12.517221    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.526480    5.113021   13.295750    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.206825    4.763232   14.146353    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.621249    6.624096   15.036594    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.842917    4.368710   15.008128    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.419042    6.250603   15.829403    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.135869    5.844514   16.592692    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.776025    5.484336   17.572473    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476207    5.116293   18.291883    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.137455    4.767832   18.961055    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.875043    6.945040   18.945159    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:30:02  -112.521709  -2.49
iter:   2 07:30:35  -114.798289  -2.64  -2.52
iter:   3 07:31:09  -112.418908  -2.95  -2.04
iter:   4 07:31:42  -112.291071  -3.75  -2.64
iter:   5 07:32:16  -112.288414c -4.50  -3.17
iter:   6 07:32:49  -112.287104c -4.79  -3.23
iter:   7 07:33:23  -112.285951c -4.70  -3.33
iter:   8 07:33:58  -112.285418c -5.20  -3.54
iter:   9 07:34:33  -112.287393c -5.49  -3.54
iter:  10 07:35:06  -112.284804c -5.59  -3.55
iter:  11 07:35:39  -112.284744c -5.58  -3.77
iter:  12 07:36:14  -112.284675c -5.94  -3.95
iter:  13 07:36:48  -112.284599c -6.21  -4.04c
iter:  14 07:37:21  -112.284624c -6.30  -4.21c
iter:  15 07:37:56  -112.284266c -6.52  -4.31c
iter:  16 07:38:31  -112.284486c -6.85  -4.04c
iter:  17 07:39:05  -112.284451c -7.14  -4.51c
iter:  18 07:39:37  -112.284426c -7.41c -4.64c

Converged after 18 iterations.

Dipole moment: (2.597498, 2.894681, -0.284149) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -190.659653
Potential:      +21.288909
External:        +0.000000
XC:             +61.198846
Entropy (-ST):   -2.180036
Local:           -3.022510
--------------------------
Free energy:   -113.374444
Extrapolated:  -112.284426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43157    1.40178
  0   293     -0.40749    1.29620
  0   294     -0.38987    1.21388
  0   295     -0.36602    1.09770

  1   292     -0.42596    1.37799
  1   293     -0.40180    1.27002
  1   294     -0.37159    1.12519
  1   295     -0.34335    0.98466


Fermi level: -0.34642

No gap

Forces in eV/Ang:
  0 Pd   -0.00001   -0.00848   -0.01227
  1 Au    0.00945   -0.01833    0.02900
  2 Pd   -0.02190    0.01627    0.00520
  3 Pd    0.00084    0.01013    0.02659
  4 Pd   -0.01211   -0.02901   -0.02394
  5 Pd    0.00301   -0.01269    0.02814
  6 Pd    0.01134   -0.02309    0.00110
  7 Pd    0.00983    0.01602    0.01311
  8 Pd   -0.02753    0.02419   -0.00444
  9 Pd    0.01094    0.00693    0.01015
 10 Pd   -0.02291    0.01628   -0.04579
 11 Pd   -0.00057    0.01444   -0.02435
 12 Pd    0.03910   -0.01949    0.03787
 13 Pd    0.02856    0.02065   -0.00845
 14 Pd    0.03904   -0.01669    0.03654
 15 Au    0.00247   -0.03255    0.00773
 16 Pd   -0.00840   -0.01668   -0.02156
 17 Pd   -0.00497   -0.00115   -0.02168
 18 Pd   -0.01576   -0.00397   -0.00857
 19 Pd   -0.00507    0.02473   -0.00618
 20 Pd   -0.01046   -0.01312    0.01801
 21 Pd    0.02850    0.01467   -0.00905
 22 Pd   -0.00703   -0.02298   -0.03698
 23 Pd    0.00618   -0.00855   -0.00296
 24 Pd    0.00358    0.01778    0.02627
 25 Pd   -0.01501    0.01697    0.02368
 26 Au    0.02604   -0.00714   -0.01132
 27 Pd    0.03055    0.01813    0.02408
 28 Au   -0.03022    0.00675    0.01468
 29 Au   -0.00630    0.01026   -0.04606
 30 Pd   -0.01033   -0.02414   -0.02899
 31 Au   -0.00925   -0.01876    0.02255
 32 Pd    0.00492   -0.01994    0.01592
 33 Au    0.02748   -0.01060   -0.03308
 34 Pd   -0.01081    0.01781   -0.01454
 35 Pd   -0.03665    0.01963    0.00254
 36 Pd   -0.00186    0.00127   -0.00712
 37 Pd   -0.00932    0.02212   -0.00638
 38 Pd   -0.01544    0.01283    0.03807

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.352177    0.017960   10.227845    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.118363    2.184147   10.062604    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573941    4.016778   10.842829    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807161    1.864253   10.889621    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262846    3.633489   11.596614    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471668    1.490188   11.644580    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938295    3.293600   12.546510    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143404    1.125008   12.573984    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694313    2.902791   13.341828    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897443    0.759937   13.339533    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399417    2.557775   14.159417    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607433    0.393943   14.136754    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060193    2.206198   15.000317    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.249871    0.008804   14.998998    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767337    1.838259   15.818757    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.572391    3.998111   15.845276    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525555    1.458010   16.629769    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.332714    3.644520   16.592949    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.237633    1.154230   17.540792    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012479    3.299864   17.545162    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909373    0.733767   18.348015    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678413    2.897633   18.302848    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573211    0.389742   19.087557    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367374    2.588522   19.019138    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855326    4.390141   10.091226    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681382    6.580097   10.072547    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.400070    6.227535   10.697826    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.995586    5.833631   11.666541    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.722771    5.492166   12.520945    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.525325    5.116901   13.287422    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.204508    4.760244   14.139996    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.621493    6.618638   15.042242    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.845535    4.364304   15.011599    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.421041    6.248980   15.823901    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.136825    5.846427   16.586228    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.773099    5.486201   17.578436    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474792    5.116610   18.291207    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.133813    4.771670   18.955803    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.868099    6.946634   18.947584    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:40:30  -112.361463  -3.07
iter:   2 07:41:04  -114.347121  -2.92  -2.73
iter:   3 07:41:37  -112.312075  -3.29  -2.07
iter:   4 07:42:11  -112.290845  -4.18  -3.06
iter:   5 07:42:45  -112.290338c -4.98  -3.50
iter:   6 07:43:19  -112.290077c -5.37  -3.53
iter:   7 07:43:51  -112.289905c -5.33  -3.67
iter:   8 07:44:26  -112.289900c -5.77  -3.91
iter:   9 07:44:58  -112.289788c -5.97  -4.02c
iter:  10 07:45:30  -112.289427c -6.25  -4.12c
iter:  11 07:46:02  -112.289860c -6.48  -4.10c
iter:  12 07:46:35  -112.289534c -6.76  -4.16c
iter:  13 07:47:08  -112.289563c -6.92  -4.39c
iter:  14 07:47:41  -112.289542c -7.10  -4.57c
iter:  15 07:48:14  -112.289536c -7.34  -4.68c
iter:  16 07:48:47  -112.289557c -7.69c -4.74c

Converged after 16 iterations.

Dipole moment: (2.787207, 2.724639, -0.264683) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -190.556130
Potential:      +21.200537
External:        +0.000000
XC:             +61.176505
Entropy (-ST):   -2.178787
Local:           -3.021075
--------------------------
Free energy:   -113.378951
Extrapolated:  -112.289557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43329    1.40251
  0   293     -0.40698    1.28684
  0   294     -0.39094    1.21165
  0   295     -0.36779    1.09880

  1   292     -0.42756    1.37824
  1   293     -0.40272    1.26717
  1   294     -0.37215    1.12038
  1   295     -0.34472    0.98378


Fermi level: -0.34796

No gap

Forces in eV/Ang:
  0 Pd   -0.02054   -0.00213   -0.00854
  1 Au    0.00269   -0.00087    0.01209
  2 Pd   -0.00496   -0.00085    0.00115
  3 Pd    0.01204   -0.00560    0.01563
  4 Pd    0.00231    0.00300   -0.01057
  5 Pd    0.00137   -0.00357    0.01058
  6 Pd   -0.00280   -0.00197    0.01019
  7 Pd    0.00443    0.00485   -0.01192
  8 Pd   -0.01522   -0.00138    0.00636
  9 Pd    0.00397    0.01535    0.01783
 10 Pd    0.01026   -0.00413   -0.01217
 11 Pd    0.01686    0.00941   -0.00083
 12 Pd    0.00492    0.00284    0.01065
 13 Pd   -0.01183    0.01384    0.00243
 14 Pd    0.01081   -0.00894    0.01608
 15 Au    0.00342   -0.01206    0.00020
 16 Pd    0.01249   -0.00008   -0.01676
 17 Pd    0.00556   -0.01209    0.00561
 18 Pd   -0.02632   -0.00610   -0.00231
 19 Pd   -0.00986    0.00385   -0.00854
 20 Pd   -0.01072    0.01370   -0.00669
 21 Pd    0.00084    0.00705   -0.00082
 22 Pd    0.00421   -0.00543   -0.02979
 23 Pd    0.00887   -0.00968   -0.01140
 24 Pd   -0.00537    0.00259    0.01001
 25 Pd    0.00357    0.00649    0.02164
 26 Au    0.02059   -0.00893   -0.00651
 27 Pd    0.01844    0.00624    0.00673
 28 Au   -0.01363    0.01164    0.01050
 29 Au    0.00100   -0.00413   -0.02372
 30 Pd    0.01884   -0.01616   -0.01443
 31 Au    0.00182   -0.00284    0.01641
 32 Pd   -0.02341   -0.00671    0.00690
 33 Au    0.01106   -0.02429   -0.02561
 34 Pd   -0.00568    0.00700    0.01210
 35 Pd   -0.02629    0.01098   -0.00508
 36 Pd   -0.00329   -0.00132   -0.01309
 37 Pd   -0.00126    0.00593   -0.00794
 38 Pd   -0.00141    0.01120    0.01583

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.313    14.312   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     68.189    68.189   1.4% ||
Hamiltonian:                                10.563     0.063   0.0% |
 Atomic:                                     1.309     0.527   0.0% |
  XC Correction:                             0.782     0.782   0.0% |
 Calculate atomic Hamiltonians:              5.393     5.393   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 3.747     3.747   0.1% |
LCAO initialization:                        50.328     0.316   0.0% |
 LCAO eigensolver:                           4.318     0.002   0.0% |
  Calculate projections:                     0.019     0.019   0.0% |
  DenseAtomicCorrection:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                 0.406     0.406   0.0% |
  Orbital Layouts:                           0.288     0.288   0.0% |
  Potential matrix:                          3.552     3.552   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              44.710    44.710   0.9% |
 Set positions (LCAO WFS):                   0.984     0.256   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.473     0.473   0.0% |
  ST tci:                                    0.196     0.196   0.0% |
  mktci:                                     0.057     0.057   0.0% |
PWDescriptor:                                0.364     0.364   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                4700.314    52.489   1.1% |
 Davidson:                                4022.608   755.949  15.5% |-----|
  Apply H:                                 404.132   395.062   8.1% |--|
   HMM T:                                    9.070     9.070   0.2% |
  Subspace diag:                           698.413     0.029   0.0% |
   calc_h_matrix:                          519.084   118.166   2.4% ||
    Apply H:                               400.917   391.423   8.0% |--|
     HMM T:                                  9.495     9.495   0.2% |
   diagonalize:                             16.361    16.361   0.3% |
   rotate_psi:                             162.939   162.939   3.3% ||
  calc. matrices:                         1511.582   715.162  14.7% |-----|
   Apply H:                                796.420   778.347  16.0% |-----|
    HMM T:                                  18.073    18.073   0.4% |
  diagonalize:                             361.379   361.379   7.4% |--|
  rotate_psi:                              291.152   291.152   6.0% |-|
 Density:                                  378.018     0.007   0.0% |
  Atomic density matrices:                   0.933     0.933   0.0% |
  Mix:                                     159.322   159.322   3.3% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          217.649   217.644   4.5% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              232.759     1.405   0.0% |
  Atomic:                                   30.697    13.637   0.3% |
   XC Correction:                           17.060    17.060   0.4% |
  Calculate atomic Hamiltonians:           117.500   117.500   2.4% ||
  Communicate:                               0.054     0.054   0.0% |
  Poisson:                                   0.859     0.859   0.0% |
  XC 3D grid:                               82.244    82.244   1.7% ||
 Orthonormalize:                            14.440     0.002   0.0% |
  calc_s_matrix:                             2.545     2.545   0.1% |
  inverse-cholesky:                          0.277     0.277   0.0% |
  projections:                               7.978     7.978   0.2% |
  rotate_psi_s:                              3.638     3.638   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      27.062    27.062   0.6% |
-------------------------------------------------------------------
Total:                                              4871.157 100.0%

Memory usage: 956.29 MiB
Date: Mon Mar 27 07:48:58 2023
