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

User:   lacmarco@node063.cluster
Date:   Mon Mar 27 07:14:30 2023
Arch:   x86_64
Pid:    5017
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 ...

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

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

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: 175.55 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     Au      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Au             Pd       
                PAu             Pd             
           Pd             Pd                   
                   Pd     Au                   
             Pd     Pd             Pd          
              Pd      Pd    PAu                
        Pd             Au             Pd       
                APd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     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 Au     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 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 Au     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 Pd     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 Au     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 Pd     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 Pd     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 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 07:16:46  -145.677571
iter:   2 07:17:34  -136.479273  -1.29  -1.20
iter:   3 07:18:21  -134.801599  -1.57  -1.26
iter:   4 07:19:08  -167.779760  -0.84  -1.28
iter:   5 07:19:55  -133.215871  -0.70  -1.22
iter:   6 07:20:42  -120.245787  -1.63  -1.64
iter:   7 07:21:28  -115.189326  -1.67  -1.77
iter:   8 07:22:14  -115.167768  -2.31  -1.80
iter:   9 07:23:14  -113.678912  -2.04  -1.88
iter:  10 07:24:00  -112.553253  -2.41  -1.98
iter:  11 07:24:47  -112.408559  -2.95  -2.12
iter:  12 07:25:34  -112.293999c -3.06  -2.18
iter:  13 07:26:22  -112.223647c -2.93  -2.24
iter:  14 07:27:08  -112.177478c -3.30  -2.29
iter:  15 07:27:54  -112.162406c -3.37  -2.40
iter:  16 07:28:45  -112.280360c -3.63  -2.46
iter:  17 07:29:33  -112.128724c -3.63  -2.41
iter:  18 07:30:20  -112.123146c -3.90  -2.65
iter:  19 07:31:07  -112.114196c -3.83  -2.74
iter:  20 07:31:55  -112.114864c -4.61  -2.89
iter:  21 07:32:42  -112.110966c -4.85  -2.93
iter:  22 07:33:31  -112.110702c -4.20  -3.01
iter:  23 07:34:18  -112.111000c -4.97  -3.07
iter:  24 07:35:04  -112.105169c -5.01  -3.07
iter:  25 07:35:50  -112.104479c -5.26  -3.18
iter:  26 07:36:35  -112.104254c -4.92  -3.29
iter:  27 07:37:20  -112.104112c -5.71  -3.52
iter:  28 07:38:05  -112.104264c -5.48  -3.60
iter:  29 07:38:52  -112.106863c -5.59  -3.63
iter:  30 07:39:57  -112.103619c -5.65  -3.36
iter:  31 07:40:43  -112.103678c -6.19  -3.89
iter:  32 07:41:34  -112.103547c -6.34  -4.05c
iter:  33 07:42:22  -112.103593c -6.89  -4.46c
iter:  34 07:43:03  -112.103599c -7.46c -4.68c

Converged after 34 iterations.

Dipole moment: (0.407906, -0.699026, 0.141544) |e|*Ang

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

Kinetic:       -186.691928
Potential:      +21.386870
External:        +0.000000
XC:             +57.072372
Entropy (-ST):   -2.159231
Local:           -2.791297
--------------------------
Free energy:   -113.183214
Extrapolated:  -112.103599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41718    1.43858
  0   291     -0.40237    1.37688
  0   292     -0.35443    1.15544
  0   293     -0.33860    1.07741

  1   290     -0.39978    1.36571
  1   291     -0.37526    1.25510
  1   292     -0.34413    1.10484
  1   293     -0.29843    0.87734


Fermi level: -0.32308

No gap

Forces in eV/Ang:
  0 Au    0.08176   -0.03174    0.11898
  1 Pd    0.19152   -0.07975    0.17958
  2 Au   -0.03990   -0.01714   -0.46595
  3 Pd   -0.02220   -0.10526    0.03745
  4 Au   -0.09319    0.04508   -0.62111
  5 Pd   -0.19909   -0.20209   -0.12118
  6 Au    0.18812    0.08544   -0.21003
  7 Pd   -0.10438   -0.23517    0.00151
  8 Pd    0.10267   -0.13154    0.23634
  9 Pd    0.20914   -0.23057    0.02909
 10 Pd   -0.19171    0.00789    0.06734
 11 Pd   -0.03995   -0.04077   -0.11377
 12 Au    0.01066   -0.03793   -0.00351
 13 Pd   -0.06377   -0.28705   -0.23465
 14 Pd    0.01796    0.02757    0.01336
 15 Pd   -0.12383    0.17175   -0.13038
 16 Au   -0.34284   -0.07543   -0.32454
 17 Pd    0.09804    0.44719   -0.06156
 18 Au    0.50001   -0.12290    0.59886
 19 Pd    0.24386    0.21095    0.31540
 20 Pd    0.20811   -0.06816    0.02383
 21 Pd   -0.29134    0.04590   -0.04483
 22 Pd   -0.14399   -0.18668    0.02999
 23 Au    0.01862    0.28889    0.59179
 24 Pd    0.00100   -0.01137    0.10292
 25 Pd    0.09332    0.04466    0.09204
 26 Pd   -0.03505    0.28561    0.01373
 27 Pd   -0.16065    0.13282   -0.16575
 28 Pd   -0.03269    0.19479    0.17443
 29 Pd    0.00186    0.16642    0.30954
 30 Pd   -0.07370    0.36044    0.23440
 31 Pd    0.15316   -0.24003   -0.11605
 32 Pd    0.15701    0.20113    0.07660
 33 Pd   -0.15224   -0.15057   -0.04118
 34 Pd    0.00944   -0.32229    0.16081
 35 Pd    0.12763   -0.16052    0.24029
 36 Pd   -0.05333    0.10684   -0.15647
 37 Pd   -0.01427    0.13660   -0.43131
 38 Pd   -0.23396   -0.22657   -0.41652

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.287824   -0.003174   10.080912    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093633    2.190237   10.086972    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.583410    4.028342   10.841644    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790348    1.821317   10.891984    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270330    3.668195   11.645354    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464907    1.445265   11.695347    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.990710    3.305862   12.505686    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166627    1.075589   12.526841    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700251    2.917795   13.369549    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916065    0.709681   13.348824    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363062    2.565370   14.171874    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583405    0.362292   14.153763    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.075548    2.194419   14.984014    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273272   -0.028705   14.960900    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794363    1.834601   15.804927    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575017    4.047230   15.790553    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.450532    1.457931   16.590362    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289452    3.708405   16.616660    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.227067    1.086816   17.501927    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996284    3.318413   17.473581    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915962    0.725922   18.263649    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.660849    2.935540   18.256784    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573001    0.347700   19.083491    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.384095    2.593469   19.139670    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869414    4.395287   10.079305    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673479    6.599102   10.078218    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378727    6.256829   10.889612    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.058417    5.875181   11.690889    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.763462    5.515009   12.544133    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.485003    5.145804   13.376869    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.169695    4.798837   14.188581    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.679463    6.570633   14.972760    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885016    4.416537   14.992026    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.367008    6.213211   15.799473    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.075426    5.829670   16.638897    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779493    5.479478   17.466071    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479483    5.139845   18.245619    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.175638    4.776453   19.037361    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.948501    6.938347   19.038839    ( 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 07:43:57  -114.712089  -1.48
iter:   2 07:44:43  -115.946982  -2.10  -2.05
iter:   3 07:45:29  -114.985754  -2.25  -1.94
iter:   4 07:46:11  -112.725900  -2.82  -1.99
iter:   5 07:46:54  -112.498816  -3.13  -2.40
iter:   6 07:47:40  -112.401679  -3.24  -2.55
iter:   7 07:48:25  -112.373077c -3.23  -2.70
iter:   8 07:49:10  -112.365428c -4.06  -2.88
iter:   9 07:49:56  -112.365791c -4.58  -2.96
iter:  10 07:50:42  -112.365394c -4.57  -2.99
iter:  11 07:51:27  -112.357277c -4.35  -3.03
iter:  12 07:52:12  -112.357569c -4.86  -3.26
iter:  13 07:52:58  -112.356528c -5.15  -3.36
iter:  14 07:53:44  -112.356662c -5.02  -3.53
iter:  15 07:54:29  -112.355896c -5.42  -3.62
iter:  16 07:55:14  -112.356135c -5.82  -3.65
iter:  17 07:56:00  -112.355656c -6.01  -3.69
iter:  18 07:56:45  -112.355405c -6.15  -3.83
iter:  19 07:57:30  -112.355237c -6.20  -3.97
iter:  20 07:58:04  -112.355178c -6.46  -4.09c
iter:  21 07:58:37  -112.355163c -6.72  -4.17c
iter:  22 07:59:24  -112.355429c -6.87  -4.23c
iter:  23 08:00:10  -112.355290c -6.73  -4.14c
iter:  24 08:00:57  -112.355331c -7.10  -4.38c
iter:  25 08:01:32  -112.355342c -7.49c -4.54c

Converged after 25 iterations.

Dipole moment: (0.857750, 0.997940, -0.065600) |e|*Ang

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

Kinetic:       -192.025978
Potential:      +25.804769
External:        +0.000000
XC:             +57.775500
Entropy (-ST):   -2.161343
Local:           -2.828962
--------------------------
Free energy:   -113.436013
Extrapolated:  -112.355342

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43026    1.44731
  0   291     -0.41667    1.39134
  0   292     -0.36894    1.17295
  0   293     -0.34551    1.05750

  1   290     -0.40478    1.33983
  1   291     -0.37705    1.21202
  1   292     -0.35379    1.09863
  1   293     -0.31709    0.91564


Fermi level: -0.33400

No gap

Forces in eV/Ang:
  0 Au    0.08570   -0.01941   -0.00118
  1 Pd    0.12608   -0.10299    0.07779
  2 Au   -0.03050   -0.00241   -0.12358
  3 Pd    0.04206   -0.01130    0.01008
  4 Au   -0.07376    0.00235   -0.20787
  5 Pd   -0.07737    0.03607   -0.10989
  6 Au   -0.07278    0.04963    0.14417
  7 Pd   -0.04202    0.10096    0.05476
  8 Pd    0.04442    0.02248   -0.03427
  9 Pd    0.00169    0.01891    0.04375
 10 Pd    0.08844    0.07008   -0.09818
 11 Pd   -0.01284   -0.03533   -0.08742
 12 Au   -0.04926    0.00421    0.04624
 13 Pd    0.00255    0.04259    0.12587
 14 Pd   -0.15259    0.02186   -0.00308
 15 Pd   -0.03346   -0.01933    0.04322
 16 Au    0.22780    0.00364    0.19214
 17 Pd   -0.03943   -0.19706    0.04724
 18 Au    0.01775    0.13936    0.10470
 19 Pd    0.08667    0.00703    0.14243
 20 Pd    0.18163   -0.03018    0.01154
 21 Pd    0.02780   -0.02998    0.02752
 22 Pd   -0.02299    0.05526   -0.07868
 23 Au   -0.08986    0.07033    0.07326
 24 Pd    0.02917    0.03556    0.03385
 25 Pd    0.04397   -0.01201    0.04831
 26 Pd   -0.06559    0.03410   -0.01812
 27 Pd   -0.14937   -0.07174   -0.08902
 28 Pd    0.07369   -0.03761   -0.00364
 29 Pd    0.05562   -0.12128   -0.12598
 30 Pd    0.01001   -0.03375   -0.11206
 31 Pd   -0.04446    0.07769    0.04352
 32 Pd   -0.02624   -0.01234    0.02710
 33 Pd   -0.04719    0.03843    0.01279
 34 Pd    0.12040    0.11500   -0.10277
 35 Pd    0.12024   -0.06663    0.17802
 36 Pd   -0.08005   -0.04021   -0.03850
 37 Pd   -0.05951    0.02953   -0.13718
 38 Pd   -0.21680   -0.13754   -0.18225

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.298465   -0.005839   10.083081    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110660    2.177808   10.098662    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.579414    4.027757   10.819588    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794367    1.818092   10.893772    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.260732    3.669313   11.611392    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452886    1.445182   11.681389    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.986641    3.312758   12.516881    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160170    1.081729   12.532661    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706928    2.917636   13.370483    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920278    0.707233   13.354011    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368717    2.572932   14.162790    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581277    0.357770   14.142325    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.070544    2.194133   14.988837    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272313   -0.029737   14.969685    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778573    1.837445   15.804858    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569090    4.048498   15.792609    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.468010    1.456861   16.604421    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287174    3.696192   16.620469    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.238587    1.099183   17.524549    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010152    3.323225   17.494726    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.939183    0.721416   18.265329    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.658170    2.933254   18.258829    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567792    0.349943   19.075749    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.374951    2.606479   19.158831    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872519    4.398828   10.084870    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679928    6.598693   10.085102    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371115    6.265944   10.887961    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.039522    5.870156   11.678279    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.770624    5.514789   12.547112    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490921    5.136189   13.369517    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.169332    4.802219   14.181252    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.677715    6.574220   14.975124    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885269    4.419111   14.996369    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.359082    6.214371   15.800031    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.088341    5.835616   16.631130    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794670    5.469336   17.489531    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469989    5.137654   18.238530    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.169069    4.782210   19.014536    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.921062    6.919433   19.011533    ( 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 08:02:29  -113.574964  -2.19
iter:   2 08:03:02  -123.067184  -1.89  -2.18
iter:   3 08:03:36  -113.285793  -2.33  -1.75
iter:   4 08:04:09  -112.499588  -2.93  -2.29
iter:   5 08:04:43  -112.455184  -3.52  -2.79
iter:   6 08:05:17  -112.439355c -4.31  -2.89
iter:   7 08:05:50  -112.432667c -4.76  -3.10
iter:   8 08:06:24  -112.429459c -4.48  -3.21
iter:   9 08:06:57  -112.428887c -5.00  -3.44
iter:  10 08:07:30  -112.428472c -5.27  -3.55
iter:  11 08:08:17  -112.429026c -5.45  -3.68
iter:  12 08:09:09  -112.428558c -5.81  -3.75
iter:  13 08:10:00  -112.428532c -6.18  -3.92
iter:  14 08:10:45  -112.428472c -6.21  -3.90
iter:  15 08:11:20  -112.428261c -6.30  -4.13c
iter:  16 08:11:54  -112.428215c -6.61  -4.23c
iter:  17 08:12:28  -112.428289c -7.03  -4.38c
iter:  18 08:13:01  -112.428237c -7.27  -4.45c
iter:  19 08:13:35  -112.428292c -7.32  -4.48c
iter:  20 08:14:09  -112.428360c -7.36  -4.60c
iter:  21 08:14:52  -112.428333c -7.72c -4.60c

Converged after 21 iterations.

Dipole moment: (1.166070, 2.040937, -0.192587) |e|*Ang

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

Kinetic:       -193.552478
Potential:      +27.017496
External:        +0.000000
XC:             +57.972890
Entropy (-ST):   -2.152203
Local:           -2.790139
--------------------------
Free energy:   -113.504434
Extrapolated:  -112.428333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43915    1.45759
  0   291     -0.42383    1.39494
  0   292     -0.37405    1.16718
  0   293     -0.34958    1.04639

  1   290     -0.40880    1.32970
  1   291     -0.37960    1.19401
  1   292     -0.35842    1.09038
  1   293     -0.32430    0.92016


Fermi level: -0.34030

No gap

Forces in eV/Ang:
  0 Au    0.06696   -0.00112    0.01378
  1 Pd    0.09896   -0.05688    0.06422
  2 Au   -0.01584   -0.01106   -0.07301
  3 Pd    0.00422    0.04238    0.02839
  4 Au   -0.02659   -0.03912   -0.15012
  5 Pd    0.00564    0.03878   -0.08538
  6 Au   -0.04983    0.02037    0.08236
  7 Pd   -0.04629    0.04534    0.03718
  8 Pd    0.00443    0.02512   -0.03970
  9 Pd   -0.04858    0.05751    0.03869
 10 Pd    0.03014    0.00803   -0.04820
 11 Pd    0.02822    0.04796    0.05102
 12 Au   -0.03674    0.02407    0.07429
 13 Pd    0.00359    0.05158    0.03905
 14 Pd    0.02783    0.00751    0.00996
 15 Pd    0.00289   -0.07221    0.00636
 16 Au    0.05835    0.02217    0.02946
 17 Pd   -0.00151   -0.08167   -0.00440
 18 Au    0.08944    0.09334    0.07149
 19 Pd    0.01358    0.00633    0.07011
 20 Pd    0.04110   -0.00672    0.01711
 21 Pd    0.07570   -0.04510    0.03539
 22 Pd   -0.01292    0.04129   -0.04916
 23 Au   -0.07664    0.03027    0.04844
 24 Pd   -0.00142    0.00342    0.04946
 25 Pd    0.01294   -0.00668    0.04150
 26 Pd   -0.05817   -0.03086   -0.04918
 27 Pd   -0.03548   -0.02908   -0.04521
 28 Pd    0.01051   -0.02391   -0.00914
 29 Pd    0.01355   -0.07080   -0.09959
 30 Pd   -0.00960   -0.04077   -0.05433
 31 Pd   -0.05287    0.03849    0.06845
 32 Pd   -0.01580   -0.02356    0.04313
 33 Pd    0.05370    0.01284   -0.05714
 34 Pd    0.03938    0.00873   -0.16008
 35 Pd    0.03656    0.03869    0.08677
 36 Pd   -0.01317   -0.04110    0.00744
 37 Pd   -0.08646   -0.01156   -0.06726
 38 Pd   -0.13358   -0.07075   -0.04494

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.316839   -0.007804   10.088368    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.139495    2.160401   10.118505    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.574046    4.025237   10.788893    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796746    1.822559   10.900282    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.249927    3.663515   11.558801    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445109    1.449093   11.657519    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.978527    3.321021   12.533958    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147196    1.089347   12.542170    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712485    2.920109   13.367329    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916720    0.712930   13.363892    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374020    2.578158   14.150743    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584709    0.363563   14.144226    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.061691    2.197745   15.004436    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271544   -0.025253   14.977467    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776160    1.840579   15.806808    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564894    4.038722   15.792813    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.481866    1.459195   16.611712    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287252    3.682260   16.620617    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.267618    1.120088   17.557218    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.022932    3.329823   17.522229    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.960905    0.717013   18.269564    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666112    2.924745   18.265498    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560815    0.355661   19.063628    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.357057    2.622500   19.185584    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873786    4.400993   10.097960    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686762    6.597960   10.097244    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.356480    6.269074   10.878552    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021613    5.864475   11.661600    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.775499    5.513286   12.549506    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496249    5.121304   13.352694    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166343    4.801902   14.171435    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669665    6.579299   14.986815    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.884889    4.419122   15.007340    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.362599    6.215003   15.789454    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101806    5.835287   16.601064    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.810480    5.468966   17.520028    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.462230    5.130810   18.234102    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150178    4.784959   18.985011    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.880340    6.894217   18.984051    ( 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 08:16:08  -113.170848  -1.99
iter:   2 08:16:56  -114.601247  -2.29  -2.28
iter:   3 08:17:48  -113.518561  -2.58  -2.11
iter:   4 08:18:40  -112.510614  -3.28  -2.22
iter:   5 08:19:29  -112.499704  -3.84  -2.91
iter:   6 08:20:21  -112.488014c -4.32  -2.93
iter:   7 08:21:12  -112.484959c -4.30  -3.07
iter:   8 08:22:03  -112.483073c -4.56  -3.23
iter:   9 08:22:52  -112.482501c -4.97  -3.36
iter:  10 08:23:44  -112.482231c -5.06  -3.46
iter:  11 08:24:35  -112.485510c -5.20  -3.46
iter:  12 08:25:25  -112.481294c -5.48  -3.39
iter:  13 08:26:16  -112.481227c -5.69  -3.70
iter:  14 08:27:15  -112.481136c -5.80  -3.84
iter:  15 08:28:23  -112.481132c -6.27  -4.01c
iter:  16 08:29:13  -112.480971c -6.20  -4.08c
iter:  17 08:30:03  -112.481204c -6.41  -4.16c
iter:  18 08:30:53  -112.480926c -6.68  -4.05c
iter:  19 08:31:42  -112.480957c -7.11  -4.28c
iter:  20 08:32:33  -112.480977c -7.07  -4.37c
iter:  21 08:33:24  -112.481008c -7.03  -4.50c
iter:  22 08:34:14  -112.481002c -7.51c -4.65c

Converged after 22 iterations.

Dipole moment: (1.651265, 3.099739, -0.321585) |e|*Ang

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

Kinetic:       -194.490433
Potential:      +27.709765
External:        +0.000000
XC:             +58.143722
Entropy (-ST):   -2.136706
Local:           -2.775703
--------------------------
Free energy:   -113.549355
Extrapolated:  -112.481002

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44784    1.45271
  0   291     -0.43218    1.38829
  0   292     -0.38337    1.16427
  0   293     -0.35737    1.03572

  1   290     -0.41650    1.31980
  1   291     -0.38516    1.17292
  1   292     -0.36491    1.07334
  1   293     -0.33397    0.91895


Fermi level: -0.35022

No gap

Forces in eV/Ang:
  0 Au    0.03627    0.01029   -0.00191
  1 Pd    0.03292    0.00082    0.01089
  2 Au   -0.00075   -0.01492   -0.01468
  3 Pd   -0.00244    0.04356    0.04604
  4 Au    0.04166   -0.03849   -0.04728
  5 Pd    0.03815   -0.01304   -0.01300
  6 Au   -0.04667   -0.00284    0.03804
  7 Pd   -0.01450    0.00242    0.02995
  8 Pd   -0.02933    0.02248   -0.04315
  9 Pd   -0.04499    0.03498    0.04856
 10 Pd   -0.00777   -0.01356   -0.02973
 11 Pd    0.01210    0.03395   -0.01331
 12 Au    0.02975    0.01161    0.04446
 13 Pd    0.02535    0.02945   -0.03783
 14 Pd    0.05098   -0.00994    0.01507
 15 Pd    0.04048    0.00100   -0.03099
 16 Au    0.04428    0.01890   -0.00642
 17 Pd   -0.02200    0.00596   -0.02698
 18 Au   -0.03487    0.01998    0.07632
 19 Pd    0.00987    0.03329    0.00044
 20 Pd   -0.03783    0.00101    0.01365
 21 Pd    0.04657   -0.00233    0.02874
 22 Pd    0.01969   -0.00920   -0.02600
 23 Au   -0.00987   -0.06511   -0.00321
 24 Pd   -0.03435   -0.01973    0.02768
 25 Pd   -0.02188   -0.00431    0.02764
 26 Pd    0.00859   -0.02540    0.00597
 27 Pd    0.00560    0.01733    0.02894
 28 Pd   -0.02931    0.00246    0.02418
 29 Pd   -0.02378    0.03466   -0.05351
 30 Pd   -0.02383   -0.03777   -0.07865
 31 Pd    0.00727   -0.03055    0.03301
 32 Pd    0.02699   -0.03075    0.01612
 33 Pd    0.02999   -0.04270   -0.06230
 34 Pd   -0.01453   -0.00782   -0.07333
 35 Pd   -0.05555    0.06391   -0.01580
 36 Pd    0.04330   -0.00435   -0.00391
 37 Pd   -0.07749   -0.03881    0.00755
 38 Pd   -0.02309    0.02659    0.03801

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.325580   -0.007285   10.089338    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.150445    2.155954   10.124665    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.572527    4.022980   10.778985    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797387    1.827931   10.907032    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.251755    3.658212   11.539818    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446622    1.448076   11.650176    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971225    3.323001   12.542653    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142466    1.091604   12.548041    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710876    2.923085   13.361951    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911505    0.717539   13.371950    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374652    2.578444   14.144066    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586375    0.367857   14.141313    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.063106    2.199639   15.012856    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274260   -0.021321   14.975356    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779615    1.840312   15.808898    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568134    4.037530   15.789409    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.491603    1.461623   16.613935    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284386    3.679233   16.617952    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.269945    1.127457   17.574868    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.028175    3.335575   17.529750    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.963219    0.715773   18.272099    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672391    2.922812   18.270228    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561243    0.355717   19.057551    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.351768    2.619290   19.192397    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870357    4.399491   10.104142    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686203    6.597295   10.103450    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.354084    6.267961   10.877532    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.016717    5.864976   11.660534    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.773792    5.513390   12.553239    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495111    5.121760   13.342787    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.162965    4.798008   14.159644    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669063    6.576892   14.992866    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888124    4.415931   15.011636    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.365540    6.210149   15.780456    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.104039    5.834998   16.586577    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.808599    5.474986   17.526396    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.464770    5.128944   18.231878    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.137074    4.781667   18.977828    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.867188    6.890606   18.980180    ( 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 08:35:27  -112.521655  -2.80
iter:   2 08:36:16  -112.591819  -3.55  -2.96
iter:   3 08:37:04  -112.545621c -3.87  -2.74
iter:   4 08:37:52  -112.497532c -4.39  -2.82
iter:   5 08:38:41  -112.496362c -4.86  -3.36
iter:   6 08:39:30  -112.495674c -4.92  -3.43
iter:   7 08:40:18  -112.495519c -5.17  -3.58
iter:   8 08:41:06  -112.495359c -5.56  -3.71
iter:   9 08:41:55  -112.495539c -5.69  -3.85
iter:  10 08:42:44  -112.495295c -5.80  -3.67
iter:  11 08:43:31  -112.494945c -6.19  -3.91
iter:  12 08:44:20  -112.494904c -6.43  -4.08c
iter:  13 08:45:09  -112.494873c -6.66  -4.18c
iter:  14 08:45:58  -112.494843c -6.69  -4.31c
iter:  15 08:46:46  -112.494778c -6.77  -4.51c
iter:  16 08:47:34  -112.494880c -7.29  -4.47c
iter:  17 08:48:23  -112.494816c -7.49c -4.50c

Converged after 17 iterations.

Dipole moment: (1.746507, 3.103520, -0.323087) |e|*Ang

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

Kinetic:       -194.442519
Potential:      +27.632184
External:        +0.000000
XC:             +58.147830
Entropy (-ST):   -2.131892
Local:           -2.766366
--------------------------
Free energy:   -113.560762
Extrapolated:  -112.494816

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44983    1.45030
  0   291     -0.43363    1.38342
  0   292     -0.38527    1.16085
  0   293     -0.36004    1.03612

  1   290     -0.41756    1.31286
  1   291     -0.38696    1.16905
  1   292     -0.36660    1.06881
  1   293     -0.33598    0.91599


Fermi level: -0.35282

No gap

Forces in eV/Ang:
  0 Au    0.01685    0.01034    0.00393
  1 Pd    0.01249    0.00428   -0.00897
  2 Au    0.01333   -0.00503    0.00011
  3 Pd    0.00040    0.00770    0.04934
  4 Au    0.01332   -0.01871   -0.02616
  5 Pd    0.02458   -0.01305   -0.01084
  6 Au   -0.01305   -0.00893    0.00568
  7 Pd    0.00882   -0.01022    0.00568
  8 Pd   -0.01668    0.01254   -0.02088
  9 Pd   -0.02007    0.01368    0.02067
 10 Pd   -0.01613    0.00115   -0.01821
 11 Pd    0.00216    0.03368   -0.00297
 12 Au    0.01861   -0.00072    0.06346
 13 Pd    0.01511    0.00345   -0.01649
 14 Pd    0.06478   -0.01134    0.03294
 15 Pd    0.02263   -0.00272   -0.01536
 16 Au   -0.00729    0.00196   -0.03537
 17 Pd    0.00517    0.02609   -0.03291
 18 Au   -0.01327    0.02208    0.02036
 19 Pd   -0.00085    0.02273   -0.01223
 20 Pd   -0.02277    0.00486   -0.00380
 21 Pd    0.01806    0.01906   -0.00449
 22 Pd   -0.00206   -0.02593   -0.03248
 23 Au   -0.00351   -0.04242    0.00203
 24 Pd   -0.02853   -0.01169    0.02826
 25 Pd   -0.00421   -0.00586    0.03557
 26 Pd    0.00112   -0.00598    0.00845
 27 Pd    0.02572    0.02120    0.01530
 28 Pd   -0.02773   -0.00274    0.00935
 29 Pd   -0.02050    0.02725   -0.04499
 30 Pd   -0.01736   -0.00977   -0.03540
 31 Pd    0.00350   -0.00582    0.03327
 32 Pd    0.01571   -0.01773    0.00737
 33 Pd    0.02675   -0.00525   -0.03579
 34 Pd   -0.03547   -0.02730   -0.01770
 35 Pd   -0.02588    0.02254   -0.02487
 36 Pd    0.00902   -0.00021   -0.02036
 37 Pd   -0.03458   -0.02656    0.00565
 38 Pd   -0.01177    0.00460    0.06014

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.334664   -0.005630   10.090775    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.160900    2.152327   10.128020    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.573481    4.020917   10.770915    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798490    1.831592   10.919298    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.253271    3.652364   11.520653    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449931    1.445796   11.642163    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.964336    3.323500   12.550310    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140636    1.092455   12.552937    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708210    2.926970   13.355396    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905705    0.722314   13.380365    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373479    2.580107   14.135860    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587383    0.375379   14.137992    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.065956    2.200524   15.029252    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278120   -0.018392   14.973525    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790162    1.838670   15.815737    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572799    4.036035   15.785700    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.498521    1.463130   16.611667    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283480    3.679307   16.611596    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.270507    1.137584   17.589994    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.032524    3.342803   17.534611    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.964160    0.715357   18.272934    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678859    2.924589   18.272205    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560292    0.352024   19.047352    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.346678    2.612318   19.198630    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864249    4.397373   10.113094    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686259    6.595780   10.113901    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.351579    6.267370   10.877961    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.015844    5.867755   11.660557    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769418    5.512502   12.556809    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492042    5.124504   13.328002    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.158323    4.794347   14.146103    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668576    6.575942   15.002516    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.892116    4.411354   15.015804    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.370821    6.207498   15.769802    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101181    5.831509   16.574315    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.805793    5.480452   17.529087    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465895    5.127285   18.226297    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.123341    4.776178   18.971837    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.853925    6.886417   18.984739    ( 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 08:49:36  -112.585287  -2.69
iter:   2 08:50:25  -114.188533  -2.90  -2.72
iter:   3 08:51:14  -112.528322  -3.29  -2.11
iter:   4 08:52:03  -112.505932  -4.10  -3.01
iter:   5 08:52:51  -112.505416c -4.68  -3.33
iter:   6 08:53:39  -112.504609c -4.88  -3.37
iter:   7 08:54:28  -112.504488c -5.02  -3.56
iter:   8 08:55:17  -112.504351c -5.45  -3.72
iter:   9 08:56:05  -112.504239c -5.54  -3.84
iter:  10 08:56:53  -112.504049c -5.80  -3.77
iter:  11 08:57:42  -112.503784c -6.10  -3.97
iter:  12 08:58:31  -112.503764c -6.40  -4.17c
iter:  13 08:59:18  -112.503673c -6.48  -4.27c
iter:  14 09:00:05  -112.503720c -6.76  -4.42c
iter:  15 09:00:53  -112.503718c -7.04  -4.54c
iter:  16 09:01:42  -112.503706c -7.38  -4.63c
iter:  17 09:02:29  -112.503733c -7.58c -4.61c

Converged after 17 iterations.

Dipole moment: (1.917575, 3.185564, -0.332911) |e|*Ang

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

Kinetic:       -194.168645
Potential:      +27.389500
External:        +0.000000
XC:             +58.104916
Entropy (-ST):   -2.127891
Local:           -2.765558
--------------------------
Free energy:   -113.567678
Extrapolated:  -112.503733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45193    1.45071
  0   291     -0.43457    1.37889
  0   292     -0.38638    1.15650
  0   293     -0.36215    1.03665

  1   290     -0.41750    1.30357
  1   291     -0.38916    1.17004
  1   292     -0.36707    1.06120
  1   293     -0.33723    0.91229


Fermi level: -0.35482

No gap

Forces in eV/Ang:
  0 Au    0.00453   -0.00047   -0.00511
  1 Pd   -0.00504   -0.00136   -0.02073
  2 Au    0.00059   -0.00347    0.00181
  3 Pd   -0.00166   -0.01797    0.01943
  4 Au    0.01145    0.00844   -0.00522
  5 Pd    0.00670   -0.00789   -0.00051
  6 Au   -0.00547   -0.02052   -0.00009
  7 Pd    0.02515    0.00055    0.00169
  8 Pd    0.00184    0.00290    0.01842
  9 Pd    0.00048   -0.00452    0.02482
 10 Pd    0.00004    0.00893   -0.00542
 11 Pd    0.00061    0.00711   -0.01241
 12 Au    0.01485   -0.00598    0.00702
 13 Pd   -0.00519   -0.01670    0.01002
 14 Pd    0.01721   -0.00165    0.00639
 15 Pd    0.00617    0.01362   -0.02811
 16 Au   -0.00505   -0.00578   -0.03610
 17 Pd   -0.00115    0.02601   -0.01945
 18 Au   -0.01572   -0.01726    0.01665
 19 Pd    0.00141    0.00083   -0.00245
 20 Pd   -0.01515    0.01430   -0.00541
 21 Pd   -0.01482    0.02052   -0.01229
 22 Pd   -0.01412   -0.02440   -0.01862
 23 Au   -0.00018   -0.01293   -0.00453
 24 Pd   -0.00411    0.00038    0.00606
 25 Pd   -0.00202   -0.00201    0.01963
 26 Pd    0.01784    0.00728    0.00728
 27 Pd    0.01251    0.01162    0.00444
 28 Pd   -0.00750    0.00062    0.01300
 29 Pd   -0.01128    0.02091    0.00879
 30 Pd   -0.00543    0.01604   -0.00079
 31 Pd    0.00605   -0.00135    0.00328
 32 Pd    0.00001    0.00243   -0.00518
 33 Pd   -0.00574    0.00601   -0.02220
 34 Pd   -0.00552   -0.00556    0.04106
 35 Pd   -0.01381    0.01070   -0.02478
 36 Pd   -0.01536    0.00377   -0.02146
 37 Pd    0.01297   -0.01286    0.01405
 38 Pd    0.00801   -0.01928    0.02548

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.953    16.953   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     90.299    90.299   1.4% ||
Hamiltonian:                                15.753     0.080   0.0% |
 Atomic:                                     4.758     3.732   0.1% |
  XC Correction:                             1.027     1.027   0.0% |
 Calculate atomic Hamiltonians:              6.752     6.752   0.1% |
 Communicate:                                0.103     0.103   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 4.006     4.006   0.1% |
LCAO initialization:                        67.149     0.405   0.0% |
 LCAO eigensolver:                           4.961     0.004   0.0% |
  Calculate projections:                     0.034     0.034   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.512     0.512   0.0% |
  Orbital Layouts:                           0.426     0.426   0.0% |
  Potential matrix:                          3.922     3.922   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                              60.583    60.583   0.9% |
 Set positions (LCAO WFS):                   1.200     0.280   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.626     0.626   0.0% |
  ST tci:                                    0.224     0.224   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.733     0.733   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                6273.081   323.490   5.0% |-|
 Davidson:                                5132.299   983.703  15.1% |-----|
  Apply H:                                 540.507   526.504   8.1% |--|
   HMM T:                                   14.003    14.003   0.2% |
  Subspace diag:                           880.240     0.046   0.0% |
   calc_h_matrix:                          652.141   127.892   2.0% ||
    Apply H:                               524.249   510.277   7.9% |--|
     HMM T:                                 13.972    13.972   0.2% |
   diagonalize:                             17.299    17.299   0.3% |
   rotate_psi:                             210.753   210.753   3.2% ||
  calc. matrices:                         1812.769   773.713  11.9% |----|
   Apply H:                               1039.056  1012.088  15.6% |-----|
    HMM T:                                  26.968    26.968   0.4% |
  diagonalize:                             523.152   523.152   8.1% |--|
  rotate_psi:                              391.928   391.928   6.0% |-|
 Density:                                  496.323     0.009   0.0% |
  Atomic density matrices:                   4.042     4.042   0.1% |
  Mix:                                     208.688   208.688   3.2% ||
  Multipole moments:                         0.129     0.129   0.0% |
  Pseudo density:                          283.454   283.446   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              302.732     1.916   0.0% |
  Atomic:                                   47.851    24.729   0.4% |
   XC Correction:                           23.123    23.123   0.4% |
  Calculate atomic Hamiltonians:           159.835   159.835   2.5% ||
  Communicate:                               2.498     2.498   0.0% |
  Poisson:                                   1.169     1.169   0.0% |
  XC 3D grid:                               89.463    89.463   1.4% ||
 Orthonormalize:                            18.238     0.003   0.0% |
  calc_s_matrix:                             2.550     2.550   0.0% |
  inverse-cholesky:                          0.534     0.534   0.0% |
  projections:                              10.528    10.528   0.2% |
  rotate_psi_s:                              4.622     4.622   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      34.053    34.053   0.5% |
-------------------------------------------------------------------
Total:                                              6498.061 100.0%

Memory usage: 931.62 MiB
Date: Mon Mar 27 09:02:48 2023
