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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 04:12:14 2023
Arch:   x86_64
Pid:    88142
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.11 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Pd                
        Au             Pd             Pd       
                PAu             Pd             
           Pd             Pd                   
                   Au     Au                   
             Pd     Pd             Pd          
              Pd      Au    PAu                
        Au             Pd             Pd       
                PPd    Pd       Au             
           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 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     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 Au     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 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 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 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:14:29  -144.654755
iter:   2 04:15:19  -135.376559  -1.31  -1.20
iter:   3 04:16:10  -140.766598  -1.47  -1.26
iter:   4 04:17:01  -140.709156  -1.11  -1.25
iter:   5 04:17:51  -128.260522  -0.63  -1.30
iter:   6 04:18:41  -119.325145  -1.67  -1.67
iter:   7 04:19:31  -113.815236  -1.78  -1.77
iter:   8 04:20:21  -112.776611  -2.28  -1.82
iter:   9 04:21:10  -112.471817  -2.02  -1.92
iter:  10 04:22:01  -112.398452  -2.66  -2.06
iter:  11 04:22:52  -112.077880  -2.98  -2.08
iter:  12 04:23:42  -111.824590  -3.24  -2.16
iter:  13 04:24:31  -111.749461  -3.07  -2.22
iter:  14 04:25:21  -111.679651c -2.98  -2.29
iter:  15 04:26:11  -111.669159c -3.45  -2.39
iter:  16 04:27:00  -111.582639c -3.25  -2.48
iter:  17 04:27:50  -111.560518c -3.56  -2.71
iter:  18 04:28:40  -111.556672c -4.35  -2.89
iter:  19 04:29:30  -111.553296c -4.41  -3.01
iter:  20 04:30:20  -111.552303c -4.41  -3.04
iter:  21 04:31:09  -111.551118c -4.97  -3.22
iter:  22 04:31:59  -111.552821c -5.31  -3.32
iter:  23 04:32:49  -111.550173c -5.16  -3.37
iter:  24 04:33:38  -111.550273c -5.96  -3.66
iter:  25 04:34:27  -111.550191c -5.67  -3.74
iter:  26 04:35:17  -111.550078c -6.10  -3.87
iter:  27 04:36:08  -111.550240c -6.66  -3.94
iter:  28 04:36:56  -111.550079c -6.75  -3.97
iter:  29 04:37:44  -111.550316c -6.92  -3.94
iter:  30 04:38:33  -111.550321c -7.23  -4.08c
iter:  31 04:39:22  -111.550347c -6.64  -4.12c
iter:  32 04:40:03  -111.550341c -6.79  -4.31c
iter:  33 04:40:50  -111.550292c -7.54c -4.45c

Converged after 33 iterations.

Dipole moment: (-0.953267, -1.036472, 0.062345) |e|*Ang

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

Kinetic:       -182.368133
Potential:      +21.916383
External:        +0.000000
XC:             +52.521405
Entropy (-ST):   -2.081145
Local:           -2.579374
--------------------------
Free energy:   -112.590864
Extrapolated:  -111.550292

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41734    1.48941
  0   288     -0.38942    1.37625
  0   289     -0.36194    1.25269
  0   290     -0.33735    1.13452

  1   287     -0.37969    1.33373
  1   288     -0.36966    1.28846
  1   289     -0.34682    1.18069
  1   290     -0.32084    1.05274


Fermi level: -0.31028

No gap

Forces in eV/Ang:
  0 Pd    0.21667    0.16774    0.56811
  1 Pd   -0.03654   -0.19804    0.28118
  2 Pd    0.04081   -0.15583   -0.03451
  3 Pd    0.14599    0.02190   -0.15335
  4 Pd   -0.07959   -0.19168   -0.32360
  5 Pd    0.07744    0.09773   -0.20334
  6 Au   -0.17080    0.22963   -0.15568
  7 Pd   -0.43962   -0.15178   -0.28150
  8 Pd    0.20966   -0.01470    0.06503
  9 Au   -0.00958    0.02162    0.01452
 10 Pd   -0.04633   -0.07162   -0.08147
 11 Pd    0.32127    0.11909    0.13482
 12 Au   -0.25201    0.01943    0.33602
 13 Pd   -0.00932   -0.24372   -0.09101
 14 Pd    0.09402    0.19988    0.01253
 15 Pd   -0.17134    0.11039    0.07204
 16 Au    0.00175    0.03108   -0.01867
 17 Pd    0.09399    0.16949    0.15553
 18 Pd    0.17080    0.11569    0.28837
 19 Pd    0.03121    0.17076    0.28495
 20 Au   -0.04120    0.06417    0.43045
 21 Pd   -0.00259    0.09690   -0.00457
 22 Pd   -0.06812   -0.04082    0.06958
 23 Pd    0.04990    0.19665   -0.15247
 24 Au    0.02633    0.03938   -0.42571
 25 Pd   -0.13782    0.03346   -0.12361
 26 Au    0.28554   -0.07587   -0.75436
 27 Pd   -0.14080    0.17264   -0.17975
 28 Pd   -0.15542    0.08815    0.15794
 29 Au    0.02181   -0.37718    0.30238
 30 Pd    0.05163    0.23512    0.14368
 31 Pd   -0.18389   -0.20684    0.11586
 32 Pd    0.14588    0.22723    0.08185
 33 Pd    0.06674   -0.18324    0.02366
 34 Pd    0.05597   -0.26263   -0.06822
 35 Pd    0.05757   -0.16350    0.18487
 36 Pd    0.07042   -0.16599   -0.07564
 37 Pd   -0.17589   -0.07541   -0.43149
 38 Au   -0.11549   -0.04627   -0.13414

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301316    0.016774   10.125825    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070828    2.178408   10.097132    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591481    4.014472   10.884788    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807166    1.834033   10.872904    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271690    3.644518   11.675104    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492560    1.475248   11.687130    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.954818    3.320281   12.511122    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133103    1.083928   12.498540    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710950    2.929479   13.352418    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.894193    0.734899   13.347367    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377599    2.557418   14.156993    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619527    0.378278   14.178622    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.049280    2.200155   15.017967    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278717   -0.024372   14.975264    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801970    1.851831   15.804843    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570266    4.041094   15.810795    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484991    1.468583   16.620949    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289048    3.680636   16.638369    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194146    1.110675   17.470878    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975019    3.314394   17.470536    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.891031    0.739154   18.304311    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689724    2.940640   18.260809    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580588    0.362287   19.087449    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.387222    2.584245   19.065245    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871947    4.400362   10.026443    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650365    6.597982   10.056653    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.410787    6.220680   10.812803    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.060401    5.879163   11.689489    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751188    5.504345   12.542484    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.486998    5.091443   13.376153    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.182228    4.786304   14.179508    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.645757    6.573952   14.995952    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883902    4.419147   14.992550    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388907    6.209944   15.805957    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.080078    5.835635   16.615994    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772487    5.479180   17.460528    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491859    5.112562   18.253702    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159477    4.755252   19.037343    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.960349    6.956378   19.067077    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:42:22  -118.088007  -1.48
iter:   2 04:43:19  -150.613966  -1.18  -1.81
iter:   3 04:44:10  -116.015181  -1.77  -1.43
iter:   4 04:45:02  -112.655623  -2.24  -1.98
iter:   5 04:45:52  -112.083219  -2.80  -2.28
iter:   6 04:46:41  -112.128447  -3.24  -2.45
iter:   7 04:47:32  -111.839264c -3.19  -2.40
iter:   8 04:48:23  -111.822560  -4.02  -2.75
iter:   9 04:49:13  -111.814614c -3.71  -2.82
iter:  10 04:50:16  -111.806698c -4.28  -2.95
iter:  11 04:51:18  -111.806535c -4.78  -3.04
iter:  12 04:52:21  -111.844803c -4.39  -3.10
iter:  13 04:53:20  -111.801515c -4.65  -2.80
iter:  14 04:54:10  -111.801436c -4.90  -3.30
iter:  15 04:55:00  -111.801431c -5.26  -3.44
iter:  16 04:55:48  -111.801113c -5.40  -3.56
iter:  17 04:56:38  -111.801537c -5.44  -3.72
iter:  18 04:57:28  -111.800992c -5.80  -3.82
iter:  19 04:58:16  -111.801746c -5.97  -3.80
iter:  20 04:59:05  -111.801083c -6.46  -3.78
iter:  21 04:59:55  -111.801033c -6.52  -4.04c
iter:  22 05:00:45  -111.800942c -6.52  -4.13c
iter:  23 05:01:22  -111.800967c -6.92  -4.24c
iter:  24 05:01:57  -111.800829c -7.01  -4.31c
iter:  25 05:02:33  -111.800993c -7.23  -4.37c
iter:  26 05:03:08  -111.800870c -7.22  -4.32c
iter:  27 05:03:43  -111.800903c -7.51c -4.54c

Converged after 27 iterations.

Dipole moment: (0.173158, -0.834110, 0.052124) |e|*Ang

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

Kinetic:       -189.015882
Potential:      +27.466875
External:        +0.000000
XC:             +53.396783
Entropy (-ST):   -2.079211
Local:           -2.609073
--------------------------
Free energy:   -112.840508
Extrapolated:  -111.800903

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42925    1.49282
  0   288     -0.40131    1.38004
  0   289     -0.37222    1.24929
  0   290     -0.34690    1.12735

  1   287     -0.39191    1.33912
  1   288     -0.38392    1.30329
  1   289     -0.35255    1.15502
  1   290     -0.33503    1.06858


Fermi level: -0.32129

No gap

Forces in eV/Ang:
  0 Pd    0.06070    0.08082    0.16804
  1 Pd    0.06825   -0.07425    0.10129
  2 Pd   -0.00695    0.05316   -0.00506
  3 Pd    0.04517    0.03107   -0.03559
  4 Pd   -0.08239    0.02704   -0.18162
  5 Pd   -0.10545    0.06432   -0.16853
  6 Au   -0.06039    0.03671    0.05709
  7 Pd   -0.02983    0.04223    0.16119
  8 Pd   -0.07855   -0.06839   -0.04118
  9 Au    0.05440   -0.05342   -0.01815
 10 Pd    0.10561   -0.03537    0.02594
 11 Pd   -0.05890   -0.06021   -0.09865
 12 Au   -0.02087    0.00008    0.01136
 13 Pd    0.03228   -0.00909    0.04160
 14 Pd   -0.09396   -0.00550    0.05803
 15 Pd   -0.02631   -0.01521    0.11911
 16 Au    0.11139   -0.01565    0.07547
 17 Pd   -0.03781   -0.02684   -0.05819
 18 Pd    0.06935    0.02363    0.18795
 19 Pd    0.10261    0.01367    0.20294
 20 Au    0.02374    0.02097    0.20204
 21 Pd   -0.00593   -0.01435    0.05510
 22 Pd   -0.03469    0.02675   -0.01081
 23 Pd   -0.00903    0.03673   -0.05593
 24 Au    0.03858   -0.05382   -0.20327
 25 Pd    0.08819   -0.04059    0.02152
 26 Au    0.00629   -0.06644   -0.27821
 27 Pd   -0.16377   -0.05663   -0.10150
 28 Pd   -0.00770   -0.00096   -0.06721
 29 Au    0.11933    0.11306   -0.17153
 30 Pd    0.03434   -0.01535   -0.04941
 31 Pd    0.02418    0.08860    0.12505
 32 Pd   -0.01964   -0.08235    0.00594
 33 Pd   -0.04771    0.07457    0.06004
 34 Pd    0.09918    0.03884   -0.05275
 35 Pd    0.04397   -0.01701    0.20505
 36 Pd   -0.02934   -0.02436   -0.01979
 37 Pd   -0.08896   -0.00507   -0.16234
 38 Au   -0.12233   -0.03228   -0.10386

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313866    0.030551   10.159801    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078132    2.164683   10.116123    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591637    4.017068   10.883342    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816135    1.838295   10.864905    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259866    3.643107   11.645441    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481784    1.485343   11.661960    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.943419    3.330267   12.514192    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.118840    1.085310   12.511049    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706615    2.920912   13.349055    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.900490    0.729012   13.345541    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389151    2.551432   14.158127    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.620262    0.373944   14.170056    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.040651    2.200637   15.027495    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282366   -0.031385   14.978047    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792976    1.856027   15.812114    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562944    4.041950   15.826842    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.498406    1.467460   16.629554    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286793    3.681532   16.635163    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206621    1.116322   17.500446    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988095    3.320183   17.501820    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.892880    0.743230   18.339023    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688949    2.941272   18.267313    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574769    0.364507   19.087842    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.387351    2.593432   19.054827    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.877218    4.394859    9.991699    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657602    6.593923   10.056233    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.418480    6.210862   10.761077    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.037321    5.876559   11.672937    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746487    5.506372   12.538253    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.501852    5.095851   13.362910    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.187605    4.790174   14.177068    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.644191    6.579561   15.013778    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885089    4.414784   14.995252    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384801    6.214442   15.813739    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093343    5.833916   16.608005    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779164    5.473165   17.489634    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.490048    5.105605   18.249489    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.144525    4.752811   19.007371    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.942858    6.951379   19.051351    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:04:37  -115.262252  -1.90
iter:   2 05:05:12  -136.134041  -1.43  -1.93
iter:   3 05:05:46  -114.270086  -1.96  -1.56
iter:   4 05:06:21  -112.282129  -2.55  -2.13
iter:   5 05:06:57  -111.974281  -3.21  -2.49
iter:   6 05:07:31  -111.999690  -3.92  -2.72
iter:   7 05:08:07  -111.908133c -3.72  -2.68
iter:   8 05:08:42  -111.897603c -4.39  -2.96
iter:   9 05:09:17  -111.893953c -4.31  -3.07
iter:  10 05:09:51  -111.892443c -4.90  -3.21
iter:  11 05:10:25  -111.892097c -5.27  -3.28
iter:  12 05:11:00  -111.893756c -4.77  -3.35
iter:  13 05:11:34  -111.890082c -5.45  -3.29
iter:  14 05:12:08  -111.890004c -5.83  -3.68
iter:  15 05:12:43  -111.889654c -5.66  -3.68
iter:  16 05:13:18  -111.889711c -5.81  -3.92
iter:  17 05:13:52  -111.889662c -6.44  -4.23c
iter:  18 05:14:26  -111.889682c -6.74  -4.26c
iter:  19 05:15:01  -111.889870c -6.80  -4.33c
iter:  20 05:15:36  -111.889685c -6.79  -4.23c
iter:  21 05:16:10  -111.889719c -7.23  -4.48c
iter:  22 05:16:45  -111.889729c -7.47c -4.60c

Converged after 22 iterations.

Dipole moment: (0.048442, -0.979892, 0.077249) |e|*Ang

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

Kinetic:       -192.707690
Potential:      +30.482557
External:        +0.000000
XC:             +53.959297
Entropy (-ST):   -2.067460
Local:           -2.590163
--------------------------
Free energy:   -112.923459
Extrapolated:  -111.889729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43933    1.49051
  0   288     -0.41256    1.38239
  0   289     -0.37991    1.23514
  0   290     -0.35637    1.12134

  1   287     -0.40580    1.35320
  1   288     -0.39441    1.30236
  1   289     -0.35945    1.13647
  1   290     -0.34449    1.06245


Fermi level: -0.33199

No gap

Forces in eV/Ang:
  0 Pd    0.02230    0.02695    0.01409
  1 Pd    0.09113   -0.01632    0.04475
  2 Pd   -0.04822    0.07154   -0.03009
  3 Pd   -0.02643    0.02833   -0.01144
  4 Pd   -0.03700    0.00289   -0.11191
  5 Pd   -0.07545    0.02459   -0.07898
  6 Au    0.01168   -0.01573   -0.00537
  7 Pd    0.05209    0.05540    0.20254
  8 Pd   -0.01021    0.02590    0.00591
  9 Au    0.00209   -0.01950   -0.02985
 10 Pd   -0.04414    0.04041   -0.01209
 11 Pd   -0.04385   -0.00385   -0.06665
 12 Au    0.08361   -0.01607    0.03635
 13 Pd    0.02469    0.00671    0.03691
 14 Pd   -0.03642   -0.05545    0.06817
 15 Pd    0.01675   -0.02286   -0.05714
 16 Au    0.01111   -0.04273   -0.03019
 17 Pd    0.00282   -0.02253   -0.13016
 18 Pd    0.09277    0.04040    0.08023
 19 Pd    0.04256   -0.01812    0.10422
 20 Au    0.00935    0.00719    0.13266
 21 Pd    0.01052   -0.05534    0.07730
 22 Pd   -0.02573    0.03313   -0.00549
 23 Pd   -0.02556   -0.00460    0.03121
 24 Au    0.00958   -0.05698   -0.04502
 25 Pd    0.08515   -0.03558    0.03962
 26 Au   -0.04685   -0.00297   -0.18579
 27 Pd   -0.05534   -0.07551   -0.05578
 28 Pd    0.00277   -0.02967   -0.06407
 29 Au    0.00551    0.03990   -0.05797
 30 Pd   -0.01987   -0.03158   -0.03975
 31 Pd    0.04667    0.03775    0.07975
 32 Pd    0.01365   -0.07222    0.02845
 33 Pd   -0.02845    0.07377   -0.00130
 34 Pd    0.05691    0.02263   -0.07041
 35 Pd    0.02103    0.02802    0.13322
 36 Pd   -0.04409    0.03537    0.03060
 37 Pd   -0.04484    0.02420   -0.03725
 38 Au   -0.10203   -0.02443    0.00093

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327440    0.044587   10.188247    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096487    2.151942   10.137697    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584165    4.027700   10.876869    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818386    1.845525   10.856451    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246617    3.639433   11.606640    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465288    1.495998   11.633095    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.937062    3.336361   12.511815    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.113180    1.092683   12.546450    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706725    2.921169   13.349726    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903561    0.723356   13.339836    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386004    2.554322   14.155069    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618963    0.373484   14.157142    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.046444    2.198450   15.044293    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288115   -0.037926   14.983998    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784315    1.852087   15.827404    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559318    4.040439   15.825695    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.506499    1.460165   16.627962    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287972    3.681183   16.614163    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.231438    1.127987   17.533105    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001984    3.322861   17.539330    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.894579    0.747515   18.385672    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690356    2.933824   18.283508    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566422    0.370474   19.088358    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383929    2.600467   19.052616    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.881767    4.383258    9.960197    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673034    6.586557   10.060583    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.419198    6.204455   10.691533    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014630    5.865550   11.652448    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741950    5.503818   12.528196    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.510013    5.097801   13.352424    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.187602    4.790838   14.171753    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.648121    6.584824   15.037800    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.890663    4.404537   15.002890    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379251    6.225827   15.817519    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.110244    5.832192   16.590976    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.786901    5.472221   17.529295    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482928    5.105447   18.251431    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.126722    4.754470   18.979290    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.915165    6.944033   19.041836    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:17:37  -114.326089  -1.81
iter:   2 05:18:12  -122.357998  -1.72  -2.01
iter:   3 05:18:46  -113.661030  -2.12  -1.77
iter:   4 05:19:21  -112.111165  -2.84  -2.15
iter:   5 05:19:57  -111.992080  -3.38  -2.62
iter:   6 05:20:31  -111.971584c -3.84  -2.79
iter:   7 05:21:07  -111.958012c -4.17  -2.90
iter:   8 05:21:42  -111.951082c -4.11  -3.01
iter:   9 05:22:18  -111.952761c -4.73  -3.17
iter:  10 05:22:53  -111.949607c -4.95  -3.18
iter:  11 05:23:28  -111.946846c -5.00  -3.29
iter:  12 05:24:03  -111.946526c -5.22  -3.55
iter:  13 05:24:38  -111.946430c -5.63  -3.62
iter:  14 05:25:13  -111.946198c -5.76  -3.77
iter:  15 05:25:49  -111.946841c -5.70  -3.86
iter:  16 05:26:36  -111.946389c -6.21  -3.87
iter:  17 05:27:27  -111.946323c -6.60  -4.04c
iter:  18 05:28:20  -111.946368c -6.73  -4.13c
iter:  19 05:29:14  -111.946309c -6.63  -4.18c
iter:  20 05:30:06  -111.946322c -6.93  -4.30c
iter:  21 05:30:57  -111.946278c -7.05  -4.38c
iter:  22 05:31:50  -111.946372c -7.18  -4.49c
iter:  23 05:32:42  -111.946320c -7.13  -4.49c
iter:  24 05:33:33  -111.946297c -7.70c -4.62c

Converged after 24 iterations.

Dipole moment: (-0.436140, -0.924227, 0.078351) |e|*Ang

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

Kinetic:       -197.212750
Potential:      +34.175106
External:        +0.000000
XC:             +54.707785
Entropy (-ST):   -2.047434
Local:           -2.592721
--------------------------
Free energy:   -112.970014
Extrapolated:  -111.946297

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45520    1.49789
  0   288     -0.42464    1.37455
  0   289     -0.38784    1.20668
  0   290     -0.36685    1.10437

  1   287     -0.41987    1.35385
  1   288     -0.40842    1.30278
  1   289     -0.37221    1.13078
  1   290     -0.35371    1.03899


Fermi level: -0.34590

No gap

Forces in eV/Ang:
  0 Pd    0.02716   -0.01463   -0.03892
  1 Pd    0.04061   -0.00129   -0.02142
  2 Pd   -0.03601    0.04445   -0.03925
  3 Pd   -0.03711    0.00322    0.01616
  4 Pd    0.00290   -0.00360   -0.01113
  5 Pd    0.00692   -0.04203    0.03424
  6 Au    0.03809   -0.02341    0.03834
  7 Pd    0.03431    0.02296    0.07560
  8 Pd   -0.03528    0.02739    0.00554
  9 Au    0.01333    0.00795    0.01425
 10 Pd   -0.03920    0.02755   -0.03546
 11 Pd   -0.02698   -0.00033   -0.06972
 12 Au    0.07854   -0.00180    0.00520
 13 Pd    0.01722    0.01564   -0.00615
 14 Pd    0.03286   -0.06345    0.04081
 15 Pd    0.02890   -0.02997   -0.02376
 16 Au    0.00045    0.00398   -0.03140
 17 Pd   -0.02431   -0.00849   -0.04863
 18 Pd   -0.00288    0.03172   -0.01002
 19 Pd   -0.00485   -0.00577   -0.00112
 20 Au   -0.00700   -0.00488    0.06045
 21 Pd    0.04108   -0.03014    0.01903
 22 Pd    0.00501    0.00700   -0.01622
 23 Pd   -0.01773   -0.02597    0.00983
 24 Au   -0.02121    0.01411    0.04202
 25 Pd   -0.02188   -0.00746    0.01442
 26 Au   -0.00772    0.02168   -0.03541
 27 Pd    0.01965   -0.01578    0.00596
 28 Pd   -0.00962   -0.01771   -0.00145
 29 Au   -0.03342    0.06600   -0.04939
 30 Pd   -0.01530   -0.03793   -0.06721
 31 Pd    0.02298   -0.02588    0.01307
 32 Pd    0.02281   -0.02975    0.01119
 33 Pd   -0.00425    0.01421   -0.02143
 34 Pd    0.00603    0.00706   -0.01191
 35 Pd   -0.00636    0.02676    0.00870
 36 Pd   -0.01461    0.02034    0.00258
 37 Pd   -0.01943    0.02577    0.02688
 38 Au   -0.05474   -0.00291    0.05313

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.333018    0.045425   10.189801    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103082    2.149335   10.138989    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579544    4.033516   10.871687    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815300    1.846841   10.856702    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244828    3.638234   11.599352    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464089    1.493016   11.632370    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.939696    3.335393   12.515919    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.114684    1.095699   12.558318    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702800    2.923642   13.350289    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905786    0.723406   13.340893    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382051    2.557106   14.150696    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616478    0.373322   14.147764    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.054722    2.198143   15.047636    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290802   -0.037686   14.983803    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786879    1.845242   15.833872    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561429    4.037180   15.824244    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.508219    1.460008   16.624860    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285310    3.680593   16.606985    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.234397    1.133208   17.537406    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003600    3.323197   17.545161    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.893974    0.747740   18.399820    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695097    2.930024   18.287469    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565744    0.371840   19.086717    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381738    2.599158   19.052468    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880163    4.383597    9.958978    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672051    6.584872   10.062302    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.419528    6.205521   10.676463    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.013019    5.863010   11.649866    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739820    5.501920   12.527216    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.508020    5.105070   13.345547    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186363    4.787324   14.163755    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.650575    6.582301   15.042807    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.894100    4.400440   15.005153    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378143    6.228340   15.816012    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.113409    5.832202   16.587503    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787418    5.474419   17.536055    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480690    5.106899   18.251413    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.121586    4.757211   18.976966    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.905129    6.942638   19.045679    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:34:52  -112.027704  -3.00
iter:   2 05:35:44  -112.054643  -3.42  -2.77
iter:   3 05:36:34  -112.090957c -3.76  -2.77
iter:   4 05:37:25  -111.962837c -4.20  -2.61
iter:   5 05:38:18  -111.957916c -5.11  -3.26
iter:   6 05:39:10  -111.957076c -5.16  -3.46
iter:   7 05:40:01  -111.956452c -5.29  -3.59
iter:   8 05:40:53  -111.956331c -5.76  -3.74
iter:   9 05:41:45  -111.956094c -5.79  -3.86
iter:  10 05:42:36  -111.956390c -6.09  -4.07c
iter:  11 05:43:27  -111.956176c -6.36  -4.05c
iter:  12 05:44:19  -111.956063c -6.69  -3.92
iter:  13 05:45:12  -111.956099c -6.82  -4.25c
iter:  14 05:46:02  -111.956034c -6.73  -4.40c
iter:  15 05:46:51  -111.956021c -7.21  -4.56c
iter:  16 05:47:42  -111.955988c -7.54c -4.61c

Converged after 16 iterations.

Dipole moment: (-0.354549, -0.827671, 0.066451) |e|*Ang

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

Kinetic:       -197.991342
Potential:      +34.788284
External:        +0.000000
XC:             +54.847616
Entropy (-ST):   -2.043723
Local:           -2.578685
--------------------------
Free energy:   -112.977849
Extrapolated:  -111.955988

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45902    1.50040
  0   288     -0.42680    1.37030
  0   289     -0.38975    1.20071
  0   290     -0.36859    1.09740

  1   287     -0.42201    1.34945
  1   288     -0.41124    1.30131
  1   289     -0.37517    1.12985
  1   290     -0.35617    1.03558


Fermi level: -0.34905

No gap

Forces in eV/Ang:
  0 Pd    0.01378    0.00247   -0.01710
  1 Pd    0.01167    0.00484   -0.00500
  2 Pd   -0.00916   -0.00158   -0.01244
  3 Pd   -0.01075    0.00442    0.01586
  4 Pd    0.00304   -0.00808   -0.00033
  5 Pd    0.01330   -0.00556    0.02085
  6 Au    0.01212   -0.02296    0.00113
  7 Pd    0.02495    0.00975   -0.00821
  8 Pd    0.00326    0.02267   -0.00261
  9 Au   -0.00486    0.00493    0.00233
 10 Pd   -0.01559    0.02606   -0.02303
 11 Pd    0.00716    0.00191   -0.02242
 12 Au    0.02654    0.00157    0.01655
 13 Pd   -0.00282    0.00831    0.00486
 14 Pd    0.02878   -0.02967    0.03094
 15 Pd    0.01240   -0.01057   -0.01365
 16 Au    0.00769   -0.01506   -0.03391
 17 Pd    0.00188    0.00666   -0.01045
 18 Pd   -0.02152    0.00561   -0.00545
 19 Pd   -0.00110    0.00463   -0.00688
 20 Au   -0.01408    0.00648    0.03186
 21 Pd    0.01396   -0.00035    0.00010
 22 Pd   -0.00029   -0.00224   -0.01689
 23 Pd   -0.00478   -0.00778    0.00242
 24 Au   -0.02739    0.00607    0.04482
 25 Pd   -0.01791    0.01187    0.01691
 26 Au   -0.00552    0.00696   -0.01320
 27 Pd    0.03019   -0.00552    0.00240
 28 Pd   -0.00040    0.00429    0.00790
 29 Au   -0.02427    0.00972   -0.03337
 30 Pd   -0.01500   -0.00748   -0.02354
 31 Pd    0.00400   -0.01847    0.00985
 32 Pd    0.01086   -0.00661    0.02349
 33 Pd    0.01515   -0.01037   -0.01805
 34 Pd   -0.01131   -0.00278   -0.00630
 35 Pd   -0.01646    0.00668   -0.00307
 36 Pd   -0.00248    0.00159   -0.00033
 37 Pd   -0.01876    0.00263    0.01344
 38 Au   -0.01979    0.00149    0.03223

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.336593    0.046357   10.188513    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106546    2.149079   10.139027    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577162    4.034817   10.868688    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813282    1.847915   10.858894    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244481    3.636909   11.596822    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465299    1.491819   11.634467    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.941747    3.332039   12.517315    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.118443    1.097961   12.560451    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701993    2.927139   13.349831    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905861    0.723889   13.341416    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379444    2.561316   14.146480    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616706    0.373269   14.141923    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.060293    2.198317   15.050841    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291147   -0.036483   14.984632    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791225    1.839386   15.840080    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.563565    4.034843   15.822579    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.510277    1.457749   16.619623    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284781    3.681318   16.603657    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232208    1.135307   17.538468    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004282    3.324038   17.546419    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.891896    0.748832   18.408597    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698178    2.929084   18.288593    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565397    0.371929   19.083838    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380520    2.597918   19.052471    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.875995    4.384348    9.964233    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669571    6.586042   10.065219    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.418888    6.206449   10.669851    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.016272    5.861420   11.649165    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739224    5.502133   12.527873    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.504623    5.108671   13.338325    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.184090    4.785389   14.158287    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.651790    6.579433   15.045939    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.896363    4.398204   15.009092    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379883    6.227704   15.813342    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.112933    5.831964   16.585593    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785345    5.475780   17.538060    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479714    5.107303   18.251230    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.117273    4.758174   18.977600    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.899430    6.942395   19.050727    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:48:59  -112.003572  -3.37
iter:   2 05:49:49  -112.892008  -3.21  -2.84
iter:   3 05:50:39  -111.968605  -3.58  -2.24
iter:   4 05:51:30  -111.960564  -4.51  -3.19
iter:   5 05:52:21  -111.960250c -5.22  -3.60
iter:   6 05:53:11  -111.959734c -5.48  -3.63
iter:   7 05:53:59  -111.959622c -5.55  -3.83
iter:   8 05:54:44  -111.959511c -6.14  -3.99
iter:   9 05:55:28  -111.959736c -6.25  -4.09c
iter:  10 05:56:12  -111.959357c -6.51  -4.05c
iter:  11 05:56:58  -111.959547c -6.77  -4.29c
iter:  12 05:57:43  -111.959469c -6.94  -4.35c
iter:  13 05:58:28  -111.959437c -7.21  -4.40c
iter:  14 05:59:11  -111.959420c -7.28  -4.63c
iter:  15 05:59:56  -111.959393c -7.52c -4.77c

Converged after 15 iterations.

Dipole moment: (-0.273475, -0.864099, 0.069482) |e|*Ang

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

Kinetic:       -198.238698
Potential:      +34.995605
External:        +0.000000
XC:             +54.892708
Entropy (-ST):   -2.043147
Local:           -2.587435
--------------------------
Free energy:   -112.980966
Extrapolated:  -111.959393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45972    1.50032
  0   288     -0.42697    1.36792
  0   289     -0.39046    1.20072
  0   290     -0.36888    1.09529

  1   287     -0.42159    1.34442
  1   288     -0.41207    1.30181
  1   289     -0.37570    1.12891
  1   290     -0.35696    1.03594


Fermi level: -0.34977

No gap

Forces in eV/Ang:
  0 Pd    0.00096    0.00749   -0.00406
  1 Pd   -0.00496    0.00566   -0.00914
  2 Pd   -0.00038   -0.00936   -0.01424
  3 Pd    0.01007   -0.00067    0.00544
  4 Pd    0.00564    0.00266   -0.00838
  5 Pd    0.00851   -0.00048    0.00361
  6 Au   -0.00414    0.00382    0.01226
  7 Pd   -0.00470    0.00186   -0.00564
  8 Pd    0.00262   -0.00004    0.00506
  9 Au    0.00524    0.00784    0.01596
 10 Pd    0.01388    0.00634   -0.01174
 11 Pd    0.00880    0.00069   -0.01385
 12 Au   -0.00737   -0.00133    0.01192
 13 Pd    0.00584   -0.00185   -0.00967
 14 Pd    0.00982   -0.01129    0.00824
 15 Pd    0.00617    0.00174   -0.00514
 16 Au    0.00844    0.00022   -0.01356
 17 Pd    0.00596    0.00132    0.00106
 18 Pd   -0.00626   -0.00770    0.00762
 19 Pd   -0.00315    0.00024    0.00501
 20 Au   -0.01694    0.00497    0.01011
 21 Pd    0.00061    0.00184   -0.00554
 22 Pd   -0.00547   -0.00358   -0.01729
 23 Pd   -0.00182   -0.00217   -0.00649
 24 Au   -0.01726    0.00770    0.02221
 25 Pd   -0.00503    0.00230    0.00584
 26 Au    0.00987   -0.00373   -0.00141
 27 Pd    0.00593    0.00466   -0.00339
 28 Pd   -0.00974    0.00549    0.01815
 29 Au   -0.00043   -0.00242   -0.00817
 30 Pd    0.00237    0.00125   -0.01133
 31 Pd   -0.00013   -0.00373    0.01504
 32 Pd   -0.00059    0.00086    0.00646
 33 Pd   -0.00019   -0.01580   -0.01361
 34 Pd   -0.00488   -0.00794    0.00632
 35 Pd   -0.00897    0.00556    0.00103
 36 Pd   -0.00657    0.00235   -0.00859
 37 Pd   -0.00795   -0.00386   -0.00008
 38 Au   -0.00280   -0.00023    0.00909

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.313    20.313   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     91.084    91.084   1.4% ||
Hamiltonian:                                15.607     0.087   0.0% |
 Atomic:                                     4.462     3.658   0.1% |
  XC Correction:                             0.804     0.804   0.0% |
 Calculate atomic Hamiltonians:              7.089     7.089   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 3.891     3.891   0.1% |
LCAO initialization:                        66.496     0.422   0.0% |
 LCAO eigensolver:                           4.873     0.003   0.0% |
  Calculate projections:                     0.038     0.038   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 0.678     0.678   0.0% |
  Orbital Layouts:                           0.380     0.380   0.0% |
  Potential matrix:                          3.710     3.710   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              59.944    59.944   0.9% |
 Set positions (LCAO WFS):                   1.257     0.296   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.657     0.657   0.0% |
  ST tci:                                    0.237     0.237   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.675     0.675   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                6252.441   276.157   4.3% |-|
 Davidson:                                5156.884  1024.850  15.8% |-----|
  Apply H:                                 546.386   534.031   8.2% |--|
   HMM T:                                   12.355    12.355   0.2% |
  Subspace diag:                           900.708     0.045   0.0% |
   calc_h_matrix:                          666.744   130.349   2.0% ||
    Apply H:                               536.395   523.699   8.1% |--|
     HMM T:                                 12.696    12.696   0.2% |
   diagonalize:                             22.481    22.481   0.3% |
   rotate_psi:                             211.438   211.438   3.3% ||
  calc. matrices:                         1889.507   817.090  12.6% |----|
   Apply H:                               1072.417  1048.094  16.2% |-----|
    HMM T:                                  24.322    24.322   0.4% |
  diagonalize:                             450.191   450.191   6.9% |--|
  rotate_psi:                              345.242   345.242   5.3% |-|
 Density:                                  499.114     0.009   0.0% |
  Atomic density matrices:                   2.970     2.970   0.0% |
  Mix:                                     204.130   204.130   3.2% ||
  Multipole moments:                         0.111     0.111   0.0% |
  Pseudo density:                          291.893   291.885   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              300.472     2.028   0.0% |
  Atomic:                                   55.056    36.704   0.6% |
   XC Correction:                           18.352    18.352   0.3% |
  Calculate atomic Hamiltonians:           156.229   156.229   2.4% ||
  Communicate:                               0.296     0.296   0.0% |
  Poisson:                                   1.195     1.195   0.0% |
  XC 3D grid:                               85.668    85.668   1.3% ||
 Orthonormalize:                            19.814     0.003   0.0% |
  calc_s_matrix:                             2.908     2.908   0.0% |
  inverse-cholesky:                          0.438     0.438   0.0% |
  projections:                              11.505    11.505   0.2% |
  rotate_psi_s:                              4.959     4.959   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      31.257    31.257   0.5% |
-------------------------------------------------------------------
Total:                                              6477.914 100.0%

Memory usage: 928.31 MiB
Date: Mon Mar 27 06:00:12 2023
