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

User:   lacmarco@node057.cluster
Date:   Mon Mar 27 06:18:20 2023
Arch:   x86_64
Pid:    835
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: 176.30 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Au                
        Au             Pd             Au       
                PPd             Pd             
           Pd             Au                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Au    AAu                
        Pd             Au             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:20:11  -144.406902
iter:   2 06:20:55  -136.090296  -1.31  -1.21
iter:   3 06:21:38  -142.500399  -1.49  -1.26
iter:   4 06:22:20  -139.444787  -1.20  -1.24
iter:   5 06:23:03  -127.518624  -0.64  -1.29
iter:   6 06:23:47  -119.312663  -1.55  -1.66
iter:   7 06:24:30  -113.992017  -1.79  -1.78
iter:   8 06:25:13  -113.160942  -2.37  -1.83
iter:   9 06:25:52  -114.339579  -2.24  -1.91
iter:  10 06:26:35  -112.224464  -2.41  -1.93
iter:  11 06:27:16  -111.995058  -2.75  -2.11
iter:  12 06:27:55  -112.019706c -2.95  -2.16
iter:  13 06:28:37  -111.841533c -3.32  -2.19
iter:  14 06:29:19  -111.715611  -3.02  -2.25
iter:  15 06:30:03  -112.472523  -3.10  -2.37
iter:  16 06:30:46  -111.680023  -3.28  -2.19
iter:  17 06:31:29  -111.656388  -3.66  -2.54
iter:  18 06:32:15  -111.658186c -3.89  -2.69
iter:  19 06:32:58  -111.656795c -3.80  -2.76
iter:  20 06:33:40  -111.643374c -4.32  -2.81
iter:  21 06:34:24  -111.642675c -4.53  -2.99
iter:  22 06:35:08  -111.641840c -4.74  -3.08
iter:  23 06:35:51  -111.641997c -4.79  -3.20
iter:  24 06:36:36  -111.641379c -5.23  -3.23
iter:  25 06:37:19  -111.639128c -5.53  -3.28
iter:  26 06:38:02  -111.640158c -5.52  -3.39
iter:  27 06:38:47  -111.639079c -5.15  -3.42
iter:  28 06:39:30  -111.639045c -5.95  -3.63
iter:  29 06:40:13  -111.638762c -6.00  -3.71
iter:  30 06:40:58  -111.638699c -5.69  -3.78
iter:  31 06:41:43  -111.638759c -6.36  -4.06c
iter:  32 06:42:26  -111.638876c -6.77  -4.08c
iter:  33 06:43:09  -111.638718c -6.85  -4.12c
iter:  34 06:43:55  -111.638860c -6.85  -4.43c
iter:  35 06:44:38  -111.638804c -7.31  -4.56c
iter:  36 06:45:21  -111.638831c -8.13c -4.85c

Converged after 36 iterations.

Dipole moment: (0.229396, 0.880270, -0.106821) |e|*Ang

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

Kinetic:       -183.726143
Potential:      +20.074902
External:        +0.000000
XC:             +55.908611
Entropy (-ST):   -2.184775
Local:           -2.803813
--------------------------
Free energy:   -112.731218
Extrapolated:  -111.638831

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.33922    1.42173
  0   291     -0.30497    1.27159
  0   292     -0.28508    1.17722
  0   293     -0.26785    1.09267

  1   290     -0.32340    1.35459
  1   291     -0.30655    1.27886
  1   292     -0.26921    1.09942
  1   293     -0.23855    0.94652


Fermi level: -0.24926

No gap

Forces in eV/Ang:
  0 Pd    0.33508    0.10841    0.44940
  1 Pd    0.14133   -0.21095    0.19811
  2 Pd   -0.21461   -0.02038    0.05041
  3 Pd    0.04020    0.12452   -0.01022
  4 Au   -0.43461   -0.43120   -0.82917
  5 Pd   -0.11873    0.13892   -0.25228
  6 Au    0.37420   -0.33170   -0.11364
  7 Pd   -0.04312   -0.14309   -0.07961
  8 Pd    0.16793   -0.03298    0.07821
  9 Pd    0.00506    0.00836    0.06891
 10 Pd   -0.20115   -0.18787    0.30161
 11 Pd   -0.04885    0.36343    0.29194
 12 Pd   -0.17345   -0.18739   -0.02576
 13 Pd    0.00186    0.28543    0.12415
 14 Pd    0.27897    0.13492   -0.27687
 15 Pd    0.02173   -0.17788    0.03249
 16 Pd    0.05788    0.03231   -0.00629
 17 Pd   -0.11685   -0.03876    0.12921
 18 Pd   -0.21553    0.06035    0.34413
 19 Au   -0.01472    0.19344    0.58986
 20 Au    0.04877   -0.02344    0.69157
 21 Pd    0.25178    0.03254   -0.04816
 22 Pd    0.15851   -0.02477   -0.07307
 23 Pd   -0.03371   -0.02988   -0.28966
 24 Pd    0.16671    0.00989    0.02332
 25 Pd   -0.12215   -0.00540    0.04377
 26 Au   -0.21563    0.14995   -0.59042
 27 Au    0.14227    0.31607   -0.71264
 28 Pd    0.18850    0.03752   -0.10845
 29 Pd   -0.23115   -0.10019    0.16850
 30 Au   -0.11764    0.15610    0.62841
 31 Au   -0.12309   -0.13084   -0.28252
 32 Pd    0.17596   -0.03280   -0.01312
 33 Pd    0.19024   -0.04809   -0.02430
 34 Pd    0.05891    0.18316    0.20078
 35 Pd    0.00587   -0.02753    0.35075
 36 Pd    0.08788   -0.20092   -0.04671
 37 Pd   -0.21183    0.10420   -0.38252
 38 Pd   -0.26152   -0.05004   -0.58023

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313157    0.010841   10.113954    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088614    2.177117   10.088825    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565939    4.028017   10.893280    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796587    1.844295   10.887217    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.236187    3.620567   11.624548    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472944    1.479367   11.682236    ( 0.0000,  0.0000,  0.0000)
   6 Au     9.009318    3.264148   12.515325    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172754    1.084797   12.518729    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706776    2.927652   13.353736    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895657    0.733573   13.352806    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362117    2.545793   14.195301    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582515    0.402712   14.194334    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057136    2.179473   14.981790    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279835    0.028543   14.996780    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.820464    1.845335   15.775904    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589573    4.012267   15.806840    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490604    1.468705   16.622187    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.267964    3.659811   16.635737    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.155513    1.105141   17.476454    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.970426    3.316662   17.501027    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.900028    0.730394   18.330423    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715161    2.934203   18.256450    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.603251    0.363892   19.073185    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378861    2.561592   19.051525    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885985    4.397413   10.071346    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.651932    6.594096   10.073391    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.360669    6.243262   10.829197    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.088709    5.893505   11.636201    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.785580    5.499282   12.515844    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.461702    5.119143   13.362765    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.165302    4.778403   14.227981    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.651838    6.581552   14.956113    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886910    4.393144   14.983053    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401257    6.223458   15.801160    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.080373    5.880215   16.642894    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.767318    5.492777   17.477116    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493604    5.109069   18.256596    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.155882    4.773212   19.042239    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.945746    6.956000   19.022469    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:46:48  -121.257888  -1.28
iter:   2 06:47:50  -166.163977  -1.00  -1.73
iter:   3 06:48:35  -118.910476  -1.58  -1.35
iter:   4 06:49:18  -113.612545  -2.02  -1.85
iter:   5 06:50:02  -112.540025  -2.55  -2.13
iter:   6 06:50:47  -112.436356  -3.12  -2.30
iter:   7 06:51:30  -112.092608  -2.80  -2.31
iter:   8 06:52:14  -112.014179  -3.85  -2.55
iter:   9 06:52:59  -111.985571c -3.62  -2.67
iter:  10 06:53:42  -111.971801c -3.77  -2.76
iter:  11 06:54:25  -111.963714c -4.36  -2.92
iter:  12 06:55:10  -111.963459c -4.42  -3.01
iter:  13 06:55:53  -111.988248c -4.53  -3.05
iter:  14 06:56:36  -111.959464c -4.48  -2.89
iter:  15 06:57:21  -111.959428c -5.02  -3.28
iter:  16 06:58:04  -111.958368c -5.08  -3.32
iter:  17 06:58:47  -111.959032c -5.06  -3.57
iter:  18 06:59:33  -111.958375c -5.63  -3.64
iter:  19 07:00:16  -111.958471c -6.03  -3.81
iter:  20 07:00:59  -111.957766c -5.82  -3.81
iter:  21 07:01:44  -111.957789c -6.32  -4.01c
iter:  22 07:02:29  -111.957828c -6.60  -4.21c
iter:  23 07:03:12  -111.957771c -6.90  -4.24c
iter:  24 07:03:56  -111.957840c -6.85  -4.34c
iter:  25 07:04:40  -111.957789c -7.08  -4.43c
iter:  26 07:05:23  -111.957868c -7.58c -4.67c

Converged after 26 iterations.

Dipole moment: (1.707137, 0.008320, -0.002557) |e|*Ang

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

Kinetic:       -187.233093
Potential:      +22.827629
External:        +0.000000
XC:             +56.346328
Entropy (-ST):   -2.188880
Local:           -2.804291
--------------------------
Free energy:   -113.052308
Extrapolated:  -111.957868

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.34251    1.40212
  0   291     -0.30937    1.25472
  0   292     -0.29216    1.17266
  0   293     -0.27398    1.08332

  1   290     -0.33713    1.37931
  1   291     -0.30662    1.24183
  1   292     -0.27247    1.07583
  1   293     -0.24562    0.94178


Fermi level: -0.25728

No gap

Forces in eV/Ang:
  0 Pd    0.25991    0.14377   -0.00388
  1 Pd    0.16564   -0.11282    0.04797
  2 Pd   -0.12942    0.04335   -0.01609
  3 Pd    0.08659    0.01774   -0.09584
  4 Au    0.02771    0.10723   -0.20781
  5 Pd   -0.18799    0.00774   -0.13031
  6 Au   -0.24080    0.23009    0.10319
  7 Pd   -0.00653    0.13211    0.14727
  8 Pd    0.10179    0.00856   -0.02782
  9 Pd    0.09771   -0.06850    0.00131
 10 Pd    0.06385    0.05934   -0.06222
 11 Pd    0.02520   -0.13240   -0.12646
 12 Pd   -0.01025    0.05366    0.10195
 13 Pd   -0.07165   -0.05798   -0.03213
 14 Pd   -0.14752   -0.00306    0.15804
 15 Pd   -0.00536    0.05531    0.07962
 16 Pd    0.00825   -0.03392    0.07276
 17 Pd    0.03435   -0.07654    0.03256
 18 Pd    0.19556    0.05834    0.10519
 19 Au    0.09665   -0.09162    0.23241
 20 Au    0.00393   -0.00095    0.17740
 21 Pd    0.05325   -0.04640   -0.03429
 22 Pd   -0.03280    0.04056   -0.04030
 23 Pd   -0.03423    0.01510   -0.07739
 24 Pd    0.10203   -0.06048   -0.04325
 25 Pd    0.01860   -0.01032   -0.00463
 26 Au   -0.03058   -0.02045   -0.16073
 27 Au   -0.36178   -0.29798    0.11830
 28 Pd   -0.08085   -0.02206   -0.05703
 29 Pd    0.19168   -0.06728   -0.09057
 30 Au    0.11846   -0.07164   -0.35910
 31 Au    0.03899    0.09608    0.29110
 32 Pd   -0.06284   -0.04660    0.05037
 33 Pd   -0.17603    0.12386    0.11925
 34 Pd    0.12655    0.00376   -0.03105
 35 Pd    0.11219    0.01499    0.13547
 36 Pd   -0.00912   -0.03970   -0.03529
 37 Pd   -0.19515    0.07218   -0.12347
 38 Pd   -0.14556   -0.02488   -0.20626

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346612    0.027560   10.124009    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108258    2.161073   10.098164    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.548171    4.031826   10.892861    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806074    1.848939   10.877513    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.228830    3.621143   11.584763    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451618    1.483358   11.663506    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.994224    3.279171   12.522879    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171108    1.094522   12.531426    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720731    2.927731   13.352805    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905426    0.727001   13.354535    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363753    2.547291   14.196161    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583870    0.398076   14.188623    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052096    2.180422   14.991261    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272801    0.029445   14.996490    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.812372    1.848166   15.785083    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589548    4.013600   15.815459    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492764    1.466105   16.629228    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.268643    3.651351   16.641953    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169823    1.112305   17.494837    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.979630    3.312105   17.537684    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.901549    0.729755   18.364009    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.726269    2.930376   18.251945    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.603693    0.367323   19.067508    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374697    2.562390   19.037153    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.899935    4.391669   10.067616    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650932    6.592951   10.073950    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.352640    6.244725   10.799607    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.056279    5.871414   11.631334    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.781972    5.497974   12.507693    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.475267    5.110171   13.357733    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.174270    4.774953   14.207107    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.652830    6.588003   14.978305    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.884790    4.387779   14.987724    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388288    6.234576   15.812374    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.094241    5.884840   16.644490    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778536    5.493618   17.498644    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.494745    5.100481   18.252025    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.131686    4.782762   19.021159    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.925294    6.952381   18.988619    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:06:32  -114.598908  -1.97
iter:   2 07:07:15  -132.002056  -1.56  -2.01
iter:   3 07:07:58  -114.442744  -2.05  -1.61
iter:   4 07:08:43  -112.377442  -2.59  -2.10
iter:   5 07:09:26  -112.119529  -3.22  -2.54
iter:   6 07:10:09  -112.129062c -3.98  -2.79
iter:   7 07:10:54  -112.081029c -4.12  -2.80
iter:   8 07:11:39  -112.075713c -4.44  -3.03
iter:   9 07:12:22  -112.072093c -4.39  -3.11
iter:  10 07:13:06  -112.070796c -4.98  -3.32
iter:  11 07:13:49  -112.071012c -5.46  -3.40
iter:  12 07:14:32  -112.069793c -5.20  -3.43
iter:  13 07:15:16  -112.069813c -5.32  -3.54
iter:  14 07:16:00  -112.069664c -5.82  -3.77
iter:  15 07:16:43  -112.069336c -6.15  -3.67
iter:  16 07:17:26  -112.069073c -5.76  -3.86
iter:  17 07:18:11  -112.069279c -6.37  -4.14c
iter:  18 07:18:54  -112.069099c -6.71  -4.20c
iter:  19 07:19:37  -112.069204c -6.92  -4.32c
iter:  20 07:20:22  -112.069108c -7.15  -4.33c
iter:  21 07:21:06  -112.069188c -7.19  -4.35c
iter:  22 07:21:49  -112.069201c -7.37  -4.55c
iter:  23 07:22:35  -112.069224c -7.62c -4.67c

Converged after 23 iterations.

Dipole moment: (1.958138, -0.564958, 0.066758) |e|*Ang

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

Kinetic:       -189.368394
Potential:      +24.524729
External:        +0.000000
XC:             +56.657762
Entropy (-ST):   -2.180340
Local:           -2.793151
--------------------------
Free energy:   -113.159393
Extrapolated:  -112.069224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.34776    1.39167
  0   291     -0.31597    1.24948
  0   292     -0.29853    1.16610
  0   293     -0.28077    1.07870

  1   290     -0.34781    1.39190
  1   291     -0.31083    1.22519
  1   292     -0.27552    1.05254
  1   293     -0.25269    0.93849


Fermi level: -0.26500

No gap

Forces in eV/Ang:
  0 Pd    0.11440    0.07122    0.06501
  1 Pd    0.16350   -0.03074    0.03015
  2 Pd   -0.01070    0.04968   -0.03585
  3 Pd   -0.02134    0.02101   -0.01361
  4 Au   -0.03574    0.00543   -0.15609
  5 Pd   -0.00896   -0.05055   -0.06024
  6 Au   -0.05057    0.04645    0.04408
  7 Pd   -0.08635    0.03461    0.12248
  8 Pd   -0.03799    0.01328    0.01438
  9 Pd    0.03438   -0.00304    0.01081
 10 Pd    0.05673    0.05555   -0.08847
 11 Pd   -0.00627   -0.09044   -0.08081
 12 Pd    0.03394    0.03740    0.11304
 13 Pd    0.00661   -0.06436   -0.02363
 14 Pd   -0.09991   -0.01872    0.10977
 15 Pd   -0.00479    0.04589   -0.01549
 16 Pd    0.00861   -0.05552   -0.04265
 17 Pd    0.10034    0.01921   -0.13803
 18 Pd    0.18944    0.04226   -0.00517
 19 Au    0.06879   -0.01730    0.13410
 20 Au    0.00264    0.02265    0.15046
 21 Pd   -0.02239   -0.04838    0.01437
 22 Pd   -0.09028    0.04045   -0.00949
 23 Pd   -0.01600    0.01587    0.02996
 24 Pd   -0.00761   -0.02245   -0.02430
 25 Pd    0.05940    0.00437    0.01662
 26 Au   -0.04369   -0.04163   -0.10797
 27 Au   -0.12509   -0.05197   -0.02824
 28 Pd   -0.08173    0.04616    0.07442
 29 Pd    0.09489    0.01509   -0.04467
 30 Au   -0.02982   -0.02085   -0.08760
 31 Au    0.00407    0.01311    0.12238
 32 Pd   -0.00811   -0.00829    0.08551
 33 Pd   -0.01735    0.00630   -0.00344
 34 Pd    0.03430   -0.12607   -0.20230
 35 Pd    0.06202   -0.02083    0.07077
 36 Pd   -0.04757    0.02294    0.00266
 37 Pd   -0.11797    0.04362   -0.03244
 38 Pd   -0.06756   -0.00075    0.00710

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.385610    0.048467   10.145570    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.145818    2.145527   10.110242    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.534967    4.041316   10.887627    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807735    1.856279   10.870569    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.213454    3.616191   11.529082    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.438355    1.479116   11.641367    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.984224    3.289078   12.531933    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155870    1.102677   12.555981    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.723654    2.929432   13.355773    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915659    0.723505   13.358066    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370783    2.554254   14.186648    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582819    0.386506   14.177076    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052688    2.184221   15.013529    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270539    0.023591   14.994318    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796446    1.848420   15.803137    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589076    4.019076   15.817536    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495991    1.456423   16.625651    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283404    3.649858   16.624607    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203960    1.123343   17.507620    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.994831    3.309899   17.584968    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.903386    0.732751   18.413892    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.731523    2.921258   18.251425    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591668    0.375090   19.062252    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369674    2.564892   19.031022    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.907709    4.385476   10.062275    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658254    6.593030   10.077500    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.338765    6.240867   10.759869    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.022801    5.857038   11.614415    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769816    5.505283   12.514212    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493668    5.106905   13.350559    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.172092    4.772176   14.192013    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.652215    6.591326   15.004492    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.884968    4.383432   15.003472    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382024    6.240197   15.816815    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.107172    5.869415   16.615651    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793900    5.490290   17.525194    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488902    5.097232   18.249616    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.098262    4.795772   19.000518    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.901033    6.949831   18.965447    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:23:40  -113.461888  -1.86
iter:   2 07:24:24  -120.223225  -1.95  -2.16
iter:   3 07:25:08  -113.200524  -2.32  -1.83
iter:   4 07:25:51  -112.221742  -2.95  -2.23
iter:   5 07:26:34  -112.220624  -3.40  -2.72
iter:   6 07:27:20  -112.190875c -3.88  -2.69
iter:   7 07:28:03  -112.160197c -4.33  -2.82
iter:   8 07:28:47  -112.149341c -4.12  -2.99
iter:   9 07:29:33  -112.148624c -4.78  -3.21
iter:  10 07:30:18  -112.152326c -4.89  -3.29
iter:  11 07:31:00  -112.146575c -5.09  -3.25
iter:  12 07:31:44  -112.145894c -5.02  -3.52
iter:  13 07:32:29  -112.145778c -5.47  -3.69
iter:  14 07:33:11  -112.145793c -6.03  -3.66
iter:  15 07:33:55  -112.145449c -5.99  -3.80
iter:  16 07:34:40  -112.145490c -5.80  -3.93
iter:  17 07:35:23  -112.145422c -6.38  -4.13c
iter:  18 07:36:07  -112.145480c -6.86  -4.14c
iter:  19 07:36:51  -112.145447c -6.65  -4.20c
iter:  20 07:37:34  -112.145503c -6.98  -4.31c
iter:  21 07:38:18  -112.145431c -7.20  -4.39c
iter:  22 07:39:03  -112.145532c -7.16  -4.33c
iter:  23 07:39:46  -112.145491c -7.35  -4.58c
iter:  24 07:40:28  -112.145536c -7.69c -4.71c

Converged after 24 iterations.

Dipole moment: (1.803795, -1.179651, 0.140488) |e|*Ang

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

Kinetic:       -191.918232
Potential:      +26.540259
External:        +0.000000
XC:             +57.098076
Entropy (-ST):   -2.161535
Local:           -2.784872
--------------------------
Free energy:   -113.226303
Extrapolated:  -112.145536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36142    1.39453
  0   291     -0.32852    1.24740
  0   292     -0.31186    1.16775
  0   293     -0.29491    1.08441

  1   290     -0.36143    1.39456
  1   291     -0.31836    1.19916
  1   292     -0.28343    1.02720
  1   293     -0.26727    0.94648


Fermi level: -0.27799

No gap

Forces in eV/Ang:
  0 Pd   -0.01686    0.00457    0.03250
  1 Pd    0.07459    0.04929    0.01454
  2 Pd    0.01607    0.01475    0.00144
  3 Pd    0.00219    0.00565    0.05483
  4 Au    0.01154   -0.06983   -0.07716
  5 Pd    0.03223   -0.03447    0.01312
  6 Au    0.01052   -0.03744    0.02762
  7 Pd   -0.01716    0.02028    0.04843
  8 Pd   -0.05750    0.01320    0.02692
  9 Pd   -0.04157    0.02325    0.03527
 10 Pd   -0.02369   -0.00262   -0.06791
 11 Pd   -0.01294    0.02712   -0.04297
 12 Pd    0.06661    0.00450    0.01871
 13 Pd    0.03158   -0.01732   -0.01484
 14 Pd    0.01135   -0.04117    0.03804
 15 Pd    0.02762   -0.03600   -0.04916
 16 Pd    0.04988   -0.00088   -0.07227
 17 Pd    0.01045    0.00743   -0.05318
 18 Pd   -0.00206   -0.01577   -0.00211
 19 Au    0.00373    0.07903    0.06985
 20 Au   -0.01908    0.00835    0.08879
 21 Pd   -0.01684   -0.02032    0.03651
 22 Pd   -0.01875   -0.00449   -0.01847
 23 Pd    0.02081    0.00528   -0.00874
 24 Pd   -0.06826    0.03805    0.02080
 25 Pd    0.02541    0.00159    0.05858
 26 Au    0.01197   -0.01988   -0.04023
 27 Au    0.03826    0.02352   -0.06599
 28 Pd   -0.03453    0.03530    0.08242
 29 Pd   -0.05835    0.05187   -0.04191
 30 Au   -0.02705   -0.01809   -0.06391
 31 Au    0.02365   -0.03707   -0.01607
 32 Pd    0.01528   -0.01839    0.04705
 33 Pd    0.02839   -0.01967   -0.03955
 34 Pd    0.01112   -0.04199   -0.04643
 35 Pd   -0.03016   -0.00490    0.02262
 36 Pd   -0.04357    0.01312    0.00046
 37 Pd   -0.01024    0.02191   -0.00950
 38 Pd   -0.02814   -0.00342    0.02579

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.396573    0.055840   10.155040    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.165315    2.145987   10.115863    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.531303    4.045522   10.886829    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810184    1.859084   10.874336    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.211074    3.606939   11.502519    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.435942    1.474827   11.635672    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.980647    3.289227   12.538485    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150876    1.108613   12.568740    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719666    2.931402   13.359416    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914117    0.724508   13.363392    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369408    2.555477   14.176575    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581319    0.386872   14.168470    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060207    2.185701   15.021502    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272702    0.020488   14.991975    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793451    1.843804   15.812899    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592447    4.015826   15.813441    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503191    1.454163   16.617418    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287360    3.648851   16.616249    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212370    1.124617   17.513027    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.999692    3.318429   17.608705    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.901582    0.734179   18.439765    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.732406    2.916404   18.255031    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587331    0.376523   19.057950    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370625    2.566146   19.026144    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.903177    4.388055   10.063231    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662515    6.593014   10.085529    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.336445    6.237955   10.742530    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.015413    5.852978   11.602694    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762644    5.510642   12.524038    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492261    5.111104   13.343010    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.170209    4.768672   14.176961    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.655340    6.588597   15.011451    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886399    4.379335   15.012940    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381829    6.240934   15.814871    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.113490    5.862432   16.605262    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794934    5.489306   17.536621    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482654    5.096700   18.248372    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.086638    4.802560   18.991823    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.889467    6.948271   18.958274    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:41:36  -112.319452  -2.62
iter:   2 07:42:19  -114.765384  -2.69  -2.59
iter:   3 07:43:02  -112.267275  -3.06  -2.04
iter:   4 07:43:45  -112.173063  -3.81  -2.74
iter:   5 07:44:29  -112.170753c -4.36  -3.22
iter:   6 07:45:08  -112.169148c -4.91  -3.21
iter:   7 07:45:48  -112.166542c -4.81  -3.36
iter:   8 07:46:31  -112.166194c -5.28  -3.53
iter:   9 07:47:14  -112.165861c -5.50  -3.71
iter:  10 07:47:53  -112.166917c -5.72  -3.81
iter:  11 07:48:35  -112.165765c -5.91  -3.69
iter:  12 07:49:18  -112.165555c -6.25  -4.03c
iter:  13 07:50:01  -112.165683c -6.50  -4.23c
iter:  14 07:50:43  -112.165502c -6.57  -4.23c
iter:  15 07:51:26  -112.165547c -7.03  -4.52c
iter:  16 07:52:07  -112.165543c -7.32  -4.62c
iter:  17 07:52:49  -112.165563c -7.46c -4.71c

Converged after 17 iterations.

Dipole moment: (1.426361, -1.298000, 0.154260) |e|*Ang

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

Kinetic:       -192.594298
Potential:      +27.045747
External:        +0.000000
XC:             +57.239462
Entropy (-ST):   -2.154046
Local:           -2.779450
--------------------------
Free energy:   -113.242586
Extrapolated:  -112.165563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36692    1.39486
  0   291     -0.33457    1.25036
  0   292     -0.31732    1.16795
  0   293     -0.30071    1.08630

  1   290     -0.36547    1.38876
  1   291     -0.32092    1.18538
  1   292     -0.28860    1.02595
  1   293     -0.27208    0.94343


Fermi level: -0.28341

No gap

Forces in eV/Ang:
  0 Pd   -0.02774    0.01799    0.00161
  1 Pd    0.02330    0.03000   -0.00972
  2 Pd    0.00282   -0.00417    0.01844
  3 Pd    0.01693    0.00997    0.06601
  4 Au    0.00914   -0.04349   -0.04241
  5 Pd    0.02880   -0.01220    0.01264
  6 Au    0.03946   -0.02737   -0.00009
  7 Pd    0.00974   -0.00213   -0.00970
  8 Pd   -0.04816    0.01167    0.01126
  9 Pd   -0.02705    0.01556    0.01590
 10 Pd   -0.01490    0.00789   -0.04845
 11 Pd   -0.00733    0.02037   -0.02533
 12 Pd    0.02812   -0.00262    0.02749
 13 Pd    0.01876   -0.00468   -0.00094
 14 Pd    0.03659   -0.02471    0.04395
 15 Pd    0.01834   -0.03597   -0.02082
 16 Pd    0.03086   -0.00207   -0.04584
 17 Pd    0.00585    0.01451   -0.04057
 18 Pd   -0.01955   -0.01341   -0.01210
 19 Au   -0.02224    0.02946    0.03165
 20 Au   -0.03724    0.00867    0.02773
 21 Pd    0.00600   -0.00731    0.01135
 22 Pd    0.00708   -0.00855   -0.03507
 23 Pd    0.01805    0.00263   -0.01717
 24 Pd   -0.04056    0.03984    0.03461
 25 Pd   -0.01324    0.01077    0.05494
 26 Au    0.03264   -0.01552   -0.00073
 27 Au    0.05271    0.02269   -0.03742
 28 Pd   -0.02633    0.00300    0.04026
 29 Pd   -0.04454    0.02560   -0.04812
 30 Au   -0.04138    0.00731   -0.01578
 31 Au    0.00716   -0.03412    0.00621
 32 Pd    0.01550   -0.01482    0.03409
 33 Pd    0.04778   -0.02711   -0.03518
 34 Pd   -0.02648   -0.01140   -0.03214
 35 Pd   -0.02578    0.00778    0.00191
 36 Pd   -0.02894   -0.00605   -0.01652
 37 Pd    0.00338    0.01594    0.01331
 38 Pd   -0.00794   -0.00361    0.03799

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.401615    0.064772   10.160202    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.181101    2.149017   10.117742    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.527887    4.047501   10.889228    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815334    1.862520   10.885509    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.211225    3.596831   11.478982    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.436692    1.470991   11.632707    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.982358    3.288034   12.542880    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149765    1.112755   12.575287    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711427    2.934365   13.362597    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910635    0.726491   13.368468    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367377    2.558326   14.163110    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579739    0.388371   14.158573    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067878    2.186666   15.031718    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275708    0.017518   14.990384    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795910    1.837739   15.827135    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596864    4.009277   15.809409    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511657    1.452048   16.607099    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290986    3.649780   16.605735    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216442    1.124126   17.515289    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.999829    3.325679   17.629149    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.894660    0.736334   18.459816    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.734836    2.912186   18.257927    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585897    0.376513   19.049432    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373399    2.567401   19.019794    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.896204    4.394814   10.068710    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662506    6.594697   10.098258    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.339974    6.233754   10.731248    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.015116    5.850657   11.592156    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753718    5.513358   12.534343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487369    5.116083   13.330282    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.163884    4.767455   14.162864    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.658294    6.583068   15.020266    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888846    4.374310   15.023930    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387295    6.238526   15.809892    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.113855    5.857147   16.594049    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793128    5.490285   17.544702    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474852    5.094692   18.244455    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.078347    4.809607   18.987837    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.880298    6.946553   18.957784    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:53:52  -112.437256  -2.60
iter:   2 07:54:31  -117.845864  -2.38  -2.46
iter:   3 07:55:09  -112.413430  -2.83  -1.87
iter:   4 07:55:44  -112.196333  -3.59  -2.59
iter:   5 07:56:26  -112.181437c -4.19  -3.09
iter:   6 07:57:09  -112.181562c -4.91  -3.27
iter:   7 07:57:51  -112.179702c -4.90  -3.34
iter:   8 07:58:35  -112.178732c -5.19  -3.53
iter:   9 07:59:18  -112.178527c -5.55  -3.59
iter:  10 08:00:01  -112.178335c -5.72  -3.78
iter:  11 08:00:44  -112.178087c -5.98  -3.86
iter:  12 08:01:27  -112.178115c -5.93  -3.97
iter:  13 08:02:10  -112.177975c -6.42  -4.04c
iter:  14 08:02:52  -112.178028c -6.59  -4.21c
iter:  15 08:03:35  -112.177804c -6.66  -4.21c
iter:  16 08:04:17  -112.177827c -7.08  -4.43c
iter:  17 08:05:01  -112.177845c -7.49c -4.59c

Converged after 17 iterations.

Dipole moment: (1.158059, -1.496751, 0.175870) |e|*Ang

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

Kinetic:       -192.736730
Potential:      +27.123473
External:        +0.000000
XC:             +57.285739
Entropy (-ST):   -2.148210
Local:           -2.776224
--------------------------
Free energy:   -113.251950
Extrapolated:  -112.177845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36980    1.39554
  0   291     -0.33820    1.25464
  0   292     -0.31963    1.16595
  0   293     -0.30364    1.08735

  1   290     -0.36686    1.38308
  1   291     -0.32144    1.17475
  1   292     -0.29156    1.02715
  1   293     -0.27277    0.93330


Fermi level: -0.28613

No gap

Forces in eV/Ang:
  0 Pd   -0.01876    0.02786   -0.02992
  1 Pd   -0.00224    0.00047   -0.02338
  2 Pd   -0.00249   -0.00374    0.01641
  3 Pd    0.01110   -0.00643    0.03904
  4 Au    0.00834   -0.00345   -0.01165
  5 Pd    0.01181    0.01235    0.01702
  6 Au    0.00457   -0.00739    0.00967
  7 Pd    0.02508   -0.00723   -0.02714
  8 Pd    0.00125   -0.00225    0.02589
  9 Pd   -0.00557   -0.00649    0.02894
 10 Pd   -0.00433    0.00002   -0.01710
 11 Pd    0.00070    0.02115   -0.00346
 12 Pd   -0.00384   -0.00940    0.00446
 13 Pd    0.00387    0.01486   -0.00292
 14 Pd    0.02642   -0.01646    0.01566
 15 Pd    0.00898   -0.01389   -0.01149
 16 Pd    0.01210    0.00840   -0.01910
 17 Pd   -0.00306    0.00529    0.00178
 18 Pd   -0.03946   -0.01072   -0.00674
 19 Au   -0.02306   -0.01133    0.00243
 20 Au   -0.01156    0.00306   -0.01340
 21 Pd   -0.00071   -0.00033   -0.00329
 22 Pd    0.00167   -0.00617   -0.04170
 23 Pd    0.01571   -0.00053   -0.02381
 24 Pd    0.01021    0.01710    0.01446
 25 Pd   -0.01124    0.01415    0.03758
 26 Au    0.01021   -0.00243    0.01782
 27 Au    0.02643    0.01904    0.01263
 28 Pd    0.00675   -0.00885    0.01523
 29 Pd   -0.02895    0.00273   -0.01376
 30 Au   -0.00160    0.00436   -0.00513
 31 Au    0.01092   -0.01749    0.00260
 32 Pd   -0.00941   -0.01601    0.01559
 33 Pd    0.00814   -0.01462   -0.02282
 34 Pd   -0.02071    0.01259    0.01701
 35 Pd   -0.02528    0.00018   -0.01063
 36 Pd    0.00548   -0.00163   -0.02748
 37 Pd   -0.00162    0.00306    0.00995
 38 Pd    0.00655    0.00028    0.01229

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.454    20.454   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.462    93.462   1.5% ||
Hamiltonian:                                14.915     0.096   0.0% |
 Atomic:                                     3.357     2.468   0.0% |
  XC Correction:                             0.889     0.889   0.0% |
 Calculate atomic Hamiltonians:              7.474     7.474   0.1% |
 Communicate:                                0.224     0.224   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 3.709     3.709   0.1% |
LCAO initialization:                        60.761     0.397   0.0% |
 LCAO eigensolver:                           4.346     0.002   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.410     0.410   0.0% |
  Orbital Layouts:                           0.264     0.264   0.0% |
  Potential matrix:                          3.574     3.574   0.1% |
  Sum over cells:                            0.039     0.039   0.0% |
 LCAO to grid:                              54.865    54.865   0.9% |
 Set positions (LCAO WFS):                   1.154     0.274   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.593     0.593   0.0% |
  ST tci:                                    0.223     0.223   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.453     0.453   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                6195.846   171.121   2.7% ||
 Davidson:                                5204.522  1033.974  16.1% |-----|
  Apply H:                                 547.511   534.027   8.3% |--|
   HMM T:                                   13.484    13.484   0.2% |
  Subspace diag:                           911.685     0.046   0.0% |
   calc_h_matrix:                          665.719   133.000   2.1% ||
    Apply H:                               532.719   518.998   8.1% |--|
     HMM T:                                 13.721    13.721   0.2% |
   diagonalize:                             26.010    26.010   0.4% |
   rotate_psi:                             219.910   219.910   3.4% ||
  calc. matrices:                         1896.624   824.229  12.8% |----|
   Apply H:                               1072.395  1045.842  16.3% |------|
    HMM T:                                  26.553    26.553   0.4% |
  diagonalize:                             433.927   433.927   6.8% |--|
  rotate_psi:                              380.802   380.802   5.9% |-|
 Density:                                  491.412     0.009   0.0% |
  Atomic density matrices:                   2.004     2.004   0.0% |
  Mix:                                     217.749   217.749   3.4% ||
  Multipole moments:                         0.101     0.101   0.0% |
  Pseudo density:                          271.549   271.540   4.2% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              309.596     2.084   0.0% |
  Atomic:                                   47.380    26.804   0.4% |
   XC Correction:                           20.576    20.576   0.3% |
  Calculate atomic Hamiltonians:           172.232   172.232   2.7% ||
  Communicate:                               1.174     1.174   0.0% |
  Poisson:                                   1.129     1.129   0.0% |
  XC 3D grid:                               85.597    85.597   1.3% ||
 Orthonormalize:                            19.195     0.003   0.0% |
  calc_s_matrix:                             2.721     2.721   0.0% |
  inverse-cholesky:                          0.531     0.531   0.0% |
  projections:                              11.073    11.073   0.2% |
  rotate_psi_s:                              4.867     4.867   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      29.487    29.487   0.5% |
-------------------------------------------------------------------
Total:                                              6415.415 100.0%

Memory usage: 949.02 MiB
Date: Mon Mar 27 08:05:15 2023
