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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 06:58:36 2023
Arch:   x86_64
Pid:    3300
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.17 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      Au     Pd          
              Pd      Pd     Pd                
        Au             Au             Pd       
                PPd             Pd             
           Au             Pd                   
                   Pd     Au                   
             Pd     Pd             Pd          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                APd    Au       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 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 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 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 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 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 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 Au     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 07:00:22  -144.831387
iter:   2 07:01:01  -138.489923  -1.29  -1.21
iter:   3 07:01:39  -143.715133  -1.56  -1.25
iter:   4 07:02:17  -133.707027  -1.43  -1.23
iter:   5 07:02:55  -125.971595  -0.63  -1.30
iter:   6 07:03:33  -120.617657  -1.35  -1.61
iter:   7 07:04:11  -114.763580  -1.87  -1.79
iter:   8 07:04:50  -113.220032  -2.21  -1.84
iter:   9 07:05:29  -112.970948  -2.21  -1.91
iter:  10 07:06:07  -113.118597c -2.28  -2.01
iter:  11 07:06:44  -112.224433  -2.98  -2.06
iter:  12 07:07:22  -112.067326  -3.03  -2.15
iter:  13 07:08:01  -112.140361c -3.36  -2.22
iter:  14 07:08:40  -112.020320c -3.15  -2.25
iter:  15 07:09:18  -111.861461c -3.07  -2.29
iter:  16 07:09:58  -112.012714c -3.28  -2.54
iter:  17 07:10:37  -111.838370c -3.83  -2.44
iter:  18 07:11:15  -111.814022c -4.23  -2.71
iter:  19 07:11:51  -111.814695c -3.90  -2.87
iter:  20 07:12:26  -111.804740c -4.39  -2.98
iter:  21 07:13:05  -111.806952c -4.71  -3.14
iter:  22 07:13:43  -111.804582c -5.11  -3.21
iter:  23 07:14:20  -111.805584c -4.95  -3.32
iter:  24 07:14:59  -111.803786c -5.39  -3.36
iter:  25 07:15:38  -111.804018c -5.65  -3.52
iter:  26 07:16:15  -111.803625c -5.81  -3.67
iter:  27 07:16:54  -111.803562c -6.19  -3.92
iter:  28 07:17:33  -111.803384c -6.71  -4.03c
iter:  29 07:18:13  -111.803520c -6.35  -4.11c
iter:  30 07:18:51  -111.803060c -6.55  -4.12c
iter:  31 07:19:30  -111.803271c -6.95  -4.17c
iter:  32 07:20:09  -111.803187c -7.23  -4.36c
iter:  33 07:20:48  -111.803203c -7.43c -4.45c

Converged after 33 iterations.

Dipole moment: (-2.163725, -1.539412, 0.161011) |e|*Ang

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

Kinetic:       -181.432650
Potential:      +17.708250
External:        +0.000000
XC:             +55.806446
Entropy (-ST):   -2.149752
Local:           -2.810372
--------------------------
Free energy:   -112.878079
Extrapolated:  -111.803203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36316    1.41602
  0   291     -0.33672    1.30105
  0   292     -0.32659    1.25431
  0   293     -0.29129    1.08330

  1   290     -0.33797    1.30672
  1   291     -0.31258    1.18771
  1   292     -0.29439    1.09870
  1   293     -0.27681    1.01110


Fermi level: -0.27459

No gap

Forces in eV/Ang:
  0 Pd    0.20272    0.00472    0.47088
  1 Pd    0.17655    0.04227    0.34236
  2 Au    0.12363   -0.04882   -0.39333
  3 Pd   -0.08995   -0.01369    0.10965
  4 Pd    0.01998    0.12605   -0.26412
  5 Pd   -0.14203   -0.11636   -0.23145
  6 Pd    0.03294    0.20113   -0.18999
  7 Au   -0.15014   -0.06495   -0.33929
  8 Pd    0.05600   -0.05018    0.02565
  9 Pd    0.24276   -0.14777   -0.16395
 10 Pd   -0.24066    0.10398    0.12173
 11 Pd    0.08441   -0.09167   -0.09347
 12 Au   -0.10089    0.18623   -0.13677
 13 Pd   -0.20391   -0.21077   -0.16958
 14 Au    0.31934    0.12024   -0.15776
 15 Pd    0.06158    0.13638   -0.08508
 16 Pd   -0.10942    0.08199   -0.28927
 17 Pd   -0.09985    0.16890   -0.05573
 18 Au    0.21205    0.11381    0.49174
 19 Pd    0.12151    0.25386    0.43990
 20 Au    0.08783   -0.05902    0.72193
 21 Pd   -0.00560    0.15200    0.01460
 22 Pd   -0.07612   -0.07252    0.07320
 23 Au   -0.06460    0.21414    0.39975
 24 Pd   -0.14467    0.00639    0.22484
 25 Pd   -0.00694    0.04493   -0.02214
 26 Pd    0.05284    0.15826    0.06593
 27 Pd   -0.22906   -0.22929   -0.24573
 28 Pd   -0.08840   -0.08833    0.18322
 29 Pd    0.11312    0.04900    0.19622
 30 Pd   -0.08177    0.16818   -0.18908
 31 Pd    0.01166   -0.47681   -0.26758
 32 Pd    0.13566    0.19404   -0.24044
 33 Pd    0.01664   -0.26001   -0.16695
 34 Au   -0.06030   -0.22562    0.13807
 35 Pd    0.18929   -0.27000    0.31478
 36 Pd   -0.03833   -0.04579   -0.09151
 37 Pd   -0.09666    0.08463   -0.28931
 38 Pd   -0.23029   -0.14182   -0.26762

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299921    0.000472   10.116102    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092137    2.202439   10.103250    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.599763    4.025174   10.848907    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783572    1.830474   10.899204    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281647    3.676291   11.681052    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470613    1.453838   11.684319    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975192    3.317431   12.507691    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.162052    1.092611   12.492760    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695584    2.925931   13.348480    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919427    0.717960   13.329520    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.358167    2.574979   14.177313    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595841    0.357202   14.155793    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.064393    2.216835   14.970689    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.259257   -0.021077   14.967408    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.824501    1.843867   15.787815    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593558    4.043693   15.795083    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.473874    1.473674   16.593889    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.269664    3.680577   16.617243    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.198270    1.110487   17.491215    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984049    3.322704   17.486031    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.903934    0.726835   18.333460    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689424    2.946150   18.262726    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579788    0.359117   19.087812    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.375773    2.585995   19.120466    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854847    4.397063   10.091498    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663453    6.599129   10.066800    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.387517    6.244093   10.894833    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.051575    5.838970   11.682891    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757890    5.486697   12.545012    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496128    5.134061   13.365537    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.168888    4.779610   14.146232    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665313    6.546955   14.957607    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882880    4.415828   14.960321    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.383896    6.202267   15.786895    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.068451    5.839337   16.636623    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785659    5.468530   17.473519    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480984    5.124583   18.252116    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.167399    4.771256   19.051560    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.948869    6.946823   19.053729    ( 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 07:21:45  -121.147807  -1.42
iter:   2 07:22:23  -170.654504  -0.99  -1.74
iter:   3 07:23:01  -119.181641  -1.66  -1.33
iter:   4 07:23:40  -113.316487  -2.09  -1.88
iter:   5 07:24:18  -112.347834  -2.54  -2.20
iter:   6 07:24:57  -112.348625  -3.02  -2.42
iter:   7 07:25:36  -112.124036c -3.46  -2.40
iter:   8 07:26:14  -112.082245c -3.84  -2.66
iter:   9 07:26:54  -112.070253c -3.62  -2.79
iter:  10 07:27:32  -112.061868c -4.15  -2.91
iter:  11 07:28:11  -112.060311c -4.77  -3.02
iter:  12 07:28:48  -112.063679c -4.56  -3.08
iter:  13 07:29:26  -112.060059c -4.82  -3.04
iter:  14 07:30:04  -112.055506c -4.84  -3.21
iter:  15 07:30:40  -112.055114c -5.24  -3.38
iter:  16 07:31:18  -112.055002c -5.49  -3.52
iter:  17 07:31:56  -112.055141c -5.39  -3.62
iter:  18 07:32:34  -112.054451c -5.75  -3.73
iter:  19 07:33:12  -112.056065c -5.73  -3.79
iter:  20 07:33:50  -112.054678c -6.31  -3.72
iter:  21 07:34:28  -112.054710c -6.51  -4.04c
iter:  22 07:35:06  -112.054748c -6.44  -4.12c
iter:  23 07:35:43  -112.054697c -6.85  -4.21c
iter:  24 07:36:22  -112.054566c -7.07  -4.26c
iter:  25 07:37:01  -112.054724c -7.30  -4.36c
iter:  26 07:37:40  -112.054519c -7.16  -4.31c
iter:  27 07:38:17  -112.054586c -7.27  -4.52c
iter:  28 07:38:55  -112.054604c -7.59c -4.73c

Converged after 28 iterations.

Dipole moment: (-2.172262, -0.823750, 0.068224) |e|*Ang

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

Kinetic:       -189.157529
Potential:      +24.384159
External:        +0.000000
XC:             +56.604179
Entropy (-ST):   -2.147624
Local:           -2.811601
--------------------------
Free energy:   -113.128416
Extrapolated:  -112.054604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37878    1.43370
  0   291     -0.34857    1.30353
  0   292     -0.33653    1.24792
  0   293     -0.29846    1.06273

  1   290     -0.34985    1.30932
  1   291     -0.31970    1.16747
  1   292     -0.30071    1.07396
  1   293     -0.28990    1.02003


Fermi level: -0.28589

No gap

Forces in eV/Ang:
  0 Pd    0.08962   -0.05256    0.13697
  1 Pd    0.13050    0.05888    0.10857
  2 Au    0.05039    0.01798   -0.16142
  3 Pd    0.00811    0.03726    0.03972
  4 Pd   -0.09543    0.01272   -0.14651
  5 Pd   -0.09256    0.02096   -0.13765
  6 Pd   -0.03062   -0.00024    0.05558
  7 Au   -0.07247    0.05773    0.20571
  8 Pd    0.08040    0.02905   -0.15801
  9 Pd   -0.03460   -0.01872   -0.00839
 10 Pd   -0.01186    0.00144   -0.10027
 11 Pd    0.06702   -0.02194   -0.11729
 12 Au    0.03248   -0.06102    0.02764
 13 Pd   -0.02138    0.07020    0.00576
 14 Au   -0.20485   -0.05953    0.12251
 15 Pd   -0.00660    0.03915    0.00889
 16 Pd    0.14510   -0.03705    0.07107
 17 Pd   -0.02484   -0.12380    0.00760
 18 Au    0.14723    0.05588    0.07082
 19 Pd    0.14133   -0.05220    0.16482
 20 Au    0.05532    0.03453    0.20432
 21 Pd    0.03759   -0.02782    0.03072
 22 Pd   -0.02524    0.05171   -0.05617
 23 Au   -0.09939    0.06301    0.16382
 24 Pd   -0.00415    0.02089    0.11226
 25 Pd    0.06508   -0.07419    0.01357
 26 Pd   -0.02013    0.01920   -0.02277
 27 Pd   -0.15434   -0.09452   -0.16556
 28 Pd    0.04735   -0.01385   -0.09600
 29 Pd    0.02892   -0.07107   -0.13864
 30 Pd   -0.00259   -0.00470   -0.11789
 31 Pd   -0.00542    0.14717    0.06576
 32 Pd   -0.05289   -0.02276    0.02341
 33 Pd   -0.04447    0.08384    0.00178
 34 Au    0.11405    0.07826   -0.17458
 35 Pd    0.08018   -0.04619    0.13998
 36 Pd   -0.01491   -0.03878   -0.01402
 37 Pd   -0.13245    0.01081   -0.06237
 38 Pd   -0.16834   -0.08859   -0.10074

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314742   -0.005365   10.142473    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110978    2.210077   10.123440    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.608319    4.026080   10.821560    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782413    1.834373   10.906229    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271313    3.680641   11.658377    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456861    1.453522   11.663402    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972489    3.322049   12.509590    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.150385    1.097642   12.508196    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705972    2.928059   13.331196    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.921120    0.712429   13.324785    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.351267    2.577543   14.168781    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605373    0.352603   14.140365    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.065737    2.214232   14.970658    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252130   -0.018002   14.964143    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.808702    1.839909   15.798031    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594234    4.051273   15.794124    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487762    1.471375   16.595249    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.264548    3.670472   16.616815    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.219824    1.119437   17.510584    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002845    3.322661   17.514838    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.912221    0.729379   18.373249    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693547    2.946513   18.266539    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575174    0.363293   19.083149    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.363036    2.598069   19.148232    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.851036    4.399574   10.109391    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670655    6.591774   10.067824    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.386460    6.249920   10.893779    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.028824    5.822981   11.658486    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.761205    5.483089   12.538383    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502013    5.127152   13.354385    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166707    4.782963   14.128528    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664969    6.552592   14.958867    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880030    4.417735   14.957416    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379250    6.205747   15.783241    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.079960    5.842980   16.620061    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.799102    5.457068   17.496625    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478412    5.119137   18.248416    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150182    4.774434   19.037823    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.924505    6.933525   19.036151    ( 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 07:39:53  -115.475602  -1.97
iter:   2 07:40:31  -140.816655  -1.40  -1.94
iter:   3 07:41:10  -115.180525  -2.00  -1.52
iter:   4 07:41:49  -112.473220  -2.47  -2.08
iter:   5 07:42:28  -112.190375  -3.13  -2.51
iter:   6 07:43:05  -112.222237c -3.70  -2.77
iter:   7 07:43:45  -112.150356c -4.20  -2.72
iter:   8 07:44:24  -112.144292c -4.20  -3.02
iter:   9 07:45:01  -112.140428c -4.49  -3.13
iter:  10 07:45:39  -112.139567c -5.00  -3.29
iter:  11 07:46:19  -112.138543c -5.37  -3.37
iter:  12 07:46:58  -112.137556c -5.20  -3.48
iter:  13 07:47:36  -112.141902c -5.25  -3.65
iter:  14 07:48:16  -112.137628c -5.60  -3.47
iter:  15 07:48:55  -112.137471c -6.12  -3.62
iter:  16 07:49:33  -112.137607c -5.89  -3.84
iter:  17 07:50:12  -112.137571c -6.47  -4.05c
iter:  18 07:50:51  -112.137608c -6.38  -4.10c
iter:  19 07:51:30  -112.137556c -6.45  -4.18c
iter:  20 07:52:08  -112.137279c -6.72  -4.32c
iter:  21 07:52:47  -112.137499c -7.19  -4.29c
iter:  22 07:53:26  -112.137411c -7.39  -4.43c
iter:  23 07:54:05  -112.137427c -7.06  -4.59c
iter:  24 07:54:43  -112.137451c -7.63c -4.85c

Converged after 24 iterations.

Dipole moment: (-2.538680, -0.064861, -0.026481) |e|*Ang

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

Kinetic:       -191.394096
Potential:      +26.170933
External:        +0.000000
XC:             +56.962160
Entropy (-ST):   -2.138409
Local:           -2.807243
--------------------------
Free energy:   -113.206656
Extrapolated:  -112.137451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39043    1.44346
  0   291     -0.35906    1.30922
  0   292     -0.34312    1.23549
  0   293     -0.30688    1.05874

  1   290     -0.35848    1.30662
  1   291     -0.32600    1.15317
  1   292     -0.30748    1.06172
  1   293     -0.29803    1.01455


Fermi level: -0.29512

No gap

Forces in eV/Ang:
  0 Pd    0.07335   -0.01985    0.03263
  1 Pd    0.05240   -0.00398    0.06143
  2 Au    0.00697    0.00497   -0.13069
  3 Pd    0.02254    0.03309   -0.00635
  4 Pd   -0.06419   -0.07188   -0.10552
  5 Pd   -0.00045    0.02807   -0.10705
  6 Pd   -0.03146   -0.03554    0.13344
  7 Au   -0.04043    0.02477    0.13545
  8 Pd   -0.00145    0.01189   -0.01732
  9 Pd   -0.04265    0.03060    0.04854
 10 Pd    0.02012    0.00502   -0.06663
 11 Pd   -0.02720    0.07277   -0.01339
 12 Au   -0.00133    0.00473    0.08442
 13 Pd    0.04479    0.04523   -0.00780
 14 Au   -0.01421   -0.01913    0.03378
 15 Pd   -0.05237   -0.05694   -0.03844
 16 Pd    0.04572    0.00257    0.05432
 17 Pd    0.05804   -0.06431   -0.01168
 18 Au    0.07083    0.04155    0.05401
 19 Pd    0.02975   -0.00109    0.06892
 20 Au    0.00037    0.01521    0.11369
 21 Pd    0.06070   -0.06528    0.02203
 22 Pd    0.01582    0.02462   -0.06630
 23 Au   -0.04247   -0.02285    0.07307
 24 Pd    0.05033    0.00358    0.02129
 25 Pd    0.03191   -0.01076    0.02435
 26 Pd   -0.05180   -0.00771   -0.08533
 27 Pd   -0.04460   -0.00691   -0.07086
 28 Pd    0.02480    0.02540   -0.04289
 29 Pd   -0.03076   -0.01457   -0.10052
 30 Pd   -0.00807   -0.06385   -0.02063
 31 Pd   -0.02558    0.09397    0.08731
 32 Pd    0.00269   -0.05282    0.03858
 33 Pd    0.00655    0.07224   -0.00288
 34 Au    0.04723   -0.02324   -0.13062
 35 Pd    0.00650    0.05543    0.05015
 36 Pd    0.01161   -0.00587    0.00681
 37 Pd   -0.09091   -0.00038   -0.06602
 38 Pd   -0.10918   -0.04613   -0.04173

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.336105   -0.010914   10.165886    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.130008    2.213105   10.147167    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.614844    4.026488   10.782611    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784282    1.841225   10.909700    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256819    3.672363   11.627550    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449079    1.456226   11.633537    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966690    3.321153   12.529605    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.136613    1.102730   12.531503    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710731    2.930083   13.321884    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918547    0.712992   13.328403    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.348050    2.581060   14.156222    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605943    0.361482   14.130535    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.064431    2.216977   14.982567    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.253536   -0.012603   14.958833    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.805201    1.837073   15.805187    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586732    4.046932   15.785956    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499138    1.472210   16.600234    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.270630    3.658434   16.613801    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.243574    1.131741   17.535140    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.017190    3.326528   17.544783    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.916962    0.731982   18.419534    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705233    2.938179   18.271962    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574777    0.367896   19.071396    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.349871    2.602448   19.177817    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855628    4.401266   10.123619    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678724    6.587790   10.071944    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378230    6.253468   10.880154    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008714    5.811838   11.633065    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.765245    5.484495   12.531528    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.501007    5.122773   13.336319    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163186    4.776307   14.115057    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660744    6.562890   14.969674    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881526    4.412766   14.958867    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378776    6.215033   15.778643    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.091437    5.836920   16.593894    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.808531    5.457482   17.519179    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478723    5.115272   18.246628    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.126636    4.776982   19.016727    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.892941    6.918289   19.017945    ( 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 07:55:44  -114.002781  -1.97
iter:   2 07:56:23  -127.250163  -1.68  -2.08
iter:   3 07:56:59  -113.697706  -2.20  -1.68
iter:   4 07:57:39  -112.344408  -2.75  -2.19
iter:   5 07:58:20  -112.216114  -3.39  -2.64
iter:   6 07:58:58  -112.227754c -3.93  -2.88
iter:   7 07:59:37  -112.198039c -4.46  -2.86
iter:   8 08:00:17  -112.191254c -4.17  -3.06
iter:   9 08:00:56  -112.191104c -4.70  -3.26
iter:  10 08:01:35  -112.189494c -5.20  -3.34
iter:  11 08:02:14  -112.188773c -5.07  -3.44
iter:  12 08:02:53  -112.188079c -5.31  -3.63
iter:  13 08:03:33  -112.190577c -5.62  -3.71
iter:  14 08:04:11  -112.188024c -5.85  -3.61
iter:  15 08:04:50  -112.187991c -6.06  -3.79
iter:  16 08:05:30  -112.187954c -5.95  -4.02c
iter:  17 08:06:09  -112.188137c -6.55  -4.14c
iter:  18 08:06:48  -112.188010c -6.93  -4.20c
iter:  19 08:07:28  -112.188128c -6.74  -4.30c
iter:  20 08:08:07  -112.187866c -6.87  -4.36c
iter:  21 08:08:46  -112.188000c -7.31  -4.35c
iter:  22 08:09:26  -112.187984c -7.66c -4.66c

Converged after 22 iterations.

Dipole moment: (-2.262548, 0.755720, -0.126694) |e|*Ang

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

Kinetic:       -193.048231
Potential:      +27.420657
External:        +0.000000
XC:             +57.299571
Entropy (-ST):   -2.125100
Local:           -2.797432
--------------------------
Free energy:   -113.250535
Extrapolated:  -112.187984

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40303    1.44872
  0   291     -0.37081    1.31132
  0   292     -0.35238    1.22588
  0   293     -0.31599    1.04783

  1   290     -0.36867    1.30159
  1   291     -0.33464    1.14020
  1   292     -0.31515    1.04363
  1   293     -0.30856    1.01071


Fermi level: -0.30641

No gap

Forces in eV/Ang:
  0 Pd    0.05144    0.01739   -0.05180
  1 Pd   -0.01070   -0.03863    0.03444
  2 Au   -0.02936   -0.02026   -0.05702
  3 Pd    0.02297    0.02287   -0.00714
  4 Pd   -0.00204   -0.05763   -0.04846
  5 Pd    0.03509   -0.00015   -0.04709
  6 Pd   -0.01239   -0.01196    0.06606
  7 Au    0.01454   -0.00523    0.00748
  8 Pd   -0.02992    0.01976   -0.01943
  9 Pd   -0.03785    0.04231    0.05244
 10 Pd    0.00456    0.01490   -0.01313
 11 Pd   -0.01877    0.02625   -0.00960
 12 Au    0.01847   -0.00026    0.11366
 13 Pd    0.01652   -0.01572    0.01619
 14 Au    0.01623   -0.00612    0.04760
 15 Pd    0.01460   -0.01174   -0.01529
 16 Pd    0.04528    0.01250    0.02019
 17 Pd   -0.01212    0.00732   -0.00109
 18 Au   -0.05058    0.00155    0.04988
 19 Pd    0.01755    0.01948    0.00755
 20 Au   -0.01390    0.02327    0.01522
 21 Pd    0.01964   -0.02443   -0.00238
 22 Pd    0.02430   -0.02582   -0.05654
 23 Au    0.02687   -0.04779   -0.00796
 24 Pd    0.04483   -0.03080   -0.01119
 25 Pd    0.00330    0.05748    0.03260
 26 Pd   -0.02800   -0.00307   -0.06165
 27 Pd   -0.01125    0.01554    0.04413
 28 Pd    0.00210    0.01385    0.01986
 29 Pd   -0.03473    0.04015   -0.04791
 30 Pd   -0.04003    0.00239   -0.02633
 31 Pd   -0.00337    0.01159    0.07920
 32 Pd    0.04247   -0.02017    0.03246
 33 Pd   -0.00547   -0.01710   -0.00891
 34 Au    0.00824   -0.01519   -0.05102
 35 Pd   -0.02816    0.05465   -0.01400
 36 Pd    0.00760   -0.01170   -0.03374
 37 Pd   -0.03497   -0.01320   -0.03406
 38 Pd   -0.03521   -0.02136    0.00377

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.350079   -0.010682   10.168891    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.135826    2.209865   10.160452    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.613878    4.023957   10.761868    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787384    1.846278   10.910729    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251902    3.663801   11.610636    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449749    1.456549   11.617326    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963451    3.320406   12.542652    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.133531    1.103766   12.539229    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709432    2.933336   13.314868    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913693    0.717619   13.335122    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.346515    2.584352   14.150722    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605106    0.366088   14.124737    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.066568    2.217531   14.999883    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254636   -0.013419   14.959002    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.804911    1.835302   15.814179    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587187    4.045744   15.781837    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509373    1.473864   16.603653    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.269488    3.655600   16.612823    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.245658    1.136157   17.550796    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.025564    3.330408   17.557319    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.917525    0.735866   18.438785    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710986    2.933447   18.273422    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577088    0.365988   19.060833    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.348549    2.599248   19.188017    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861731    4.397966   10.128258    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681959    6.593492   10.077244    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372669    6.254969   10.869000    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.999126    5.808717   11.629298    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766725    5.485955   12.532010    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497263    5.126183   13.324795    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.156690    4.775921   14.105754    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659333    6.566622   14.982161    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.887282    4.409638   14.962597    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377328    6.214869   15.775627    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.096588    5.833674   16.579287    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.809180    5.462634   17.526205    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479357    5.112023   18.241112    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.114193    4.776421   19.005085    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.877426    6.909954   19.011411    ( 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 08:10:25  -112.411459  -2.56
iter:   2 08:11:05  -112.640445  -2.85  -2.52
iter:   3 08:11:44  -112.504096c -3.27  -2.47
iter:   4 08:12:23  -112.213596  -3.82  -2.44
iter:   5 08:13:03  -112.206436  -4.57  -3.16
iter:   6 08:13:42  -112.204908c -4.79  -3.29
iter:   7 08:14:21  -112.203874c -4.85  -3.38
iter:   8 08:14:59  -112.203640c -5.29  -3.57
iter:   9 08:15:39  -112.203816c -5.53  -3.65
iter:  10 08:16:17  -112.203032c -5.58  -3.75
iter:  11 08:16:56  -112.203696c -5.87  -3.73
iter:  12 08:17:34  -112.203252c -6.28  -3.92
iter:  13 08:18:13  -112.203162c -6.33  -4.07c
iter:  14 08:18:52  -112.203146c -6.53  -4.24c
iter:  15 08:19:30  -112.203076c -6.73  -4.36c
iter:  16 08:20:10  -112.203176c -6.94  -4.39c
iter:  17 08:20:49  -112.202977c -7.27  -4.45c
iter:  18 08:21:27  -112.203067c -7.50c -4.45c

Converged after 18 iterations.

Dipole moment: (-1.791553, 1.240934, -0.183149) |e|*Ang

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

Kinetic:       -193.682066
Potential:      +27.914132
External:        +0.000000
XC:             +57.412718
Entropy (-ST):   -2.118391
Local:           -2.788654
--------------------------
Free energy:   -113.262262
Extrapolated:  -112.203067

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40760    1.44694
  0   291     -0.37570    1.31078
  0   292     -0.35674    1.22277
  0   293     -0.32029    1.04431

  1   290     -0.37252    1.29634
  1   291     -0.33872    1.13564
  1   292     -0.31827    1.03424
  1   293     -0.31335    1.00962


Fermi level: -0.31142

No gap

Forces in eV/Ang:
  0 Pd    0.01787    0.00488   -0.05528
  1 Pd   -0.01676   -0.02084   -0.00740
  2 Au   -0.00664   -0.00310   -0.01512
  3 Pd    0.00952   -0.00574   -0.00290
  4 Pd    0.00606   -0.01237   -0.00896
  5 Pd    0.03859   -0.01946   -0.00346
  6 Pd   -0.00916    0.00469    0.01844
  7 Au    0.01156   -0.01019    0.01711
  8 Pd   -0.01209    0.00409    0.00962
  9 Pd   -0.01100    0.03591    0.04301
 10 Pd    0.01182    0.00441    0.00022
 11 Pd   -0.02123    0.02890    0.00153
 12 Au   -0.01427    0.00843    0.05554
 13 Pd    0.01406   -0.01116    0.00187
 14 Au    0.05912   -0.00388    0.01762
 15 Pd    0.01401   -0.01075   -0.01523
 16 Pd   -0.00354    0.00203   -0.02442
 17 Pd   -0.00586    0.03021   -0.01256
 18 Au   -0.03712    0.00622    0.02634
 19 Pd   -0.01543    0.02049   -0.01078
 20 Au   -0.01730    0.01200   -0.01449
 21 Pd    0.00812    0.01525   -0.00839
 22 Pd   -0.00009   -0.03550   -0.04080
 23 Au    0.02788   -0.02735   -0.01737
 24 Pd   -0.00059   -0.00932   -0.00842
 25 Pd    0.00010    0.03671    0.02882
 26 Pd   -0.00778   -0.00199   -0.02227
 27 Pd    0.03631    0.02226    0.03091
 28 Pd   -0.01179    0.00784    0.02882
 29 Pd   -0.02768    0.03544   -0.02684
 30 Pd   -0.02625   -0.00844    0.00342
 31 Pd    0.00065   -0.01425    0.04419
 32 Pd    0.02790   -0.01244    0.01408
 33 Pd    0.00378   -0.01748   -0.01992
 34 Au   -0.02433   -0.03259    0.00213
 35 Pd   -0.01534    0.02088   -0.02516
 36 Pd   -0.02007   -0.00347   -0.02865
 37 Pd    0.01308   -0.01694   -0.00859
 38 Pd    0.00557   -0.02650    0.04250

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.355680   -0.010279   10.162634    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.135454    2.206769   10.162625    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.612929    4.023135   10.755033    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789429    1.846871   10.910719    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251105    3.660359   11.605319    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454452    1.454337   11.612892    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961386    3.320668   12.548238    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.134170    1.103079   12.544552    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708019    2.934833   13.313480    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910736    0.723279   13.342209    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.347860    2.585535   14.148879    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602592    0.370611   14.123007    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.065591    2.218080   15.011121    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.256691   -0.014448   14.959576    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.810713    1.833911   15.819417    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589129    4.044337   15.779226    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512233    1.474154   16.602001    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.268264    3.657993   16.611151    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.241806    1.138046   17.557417    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.026178    3.333258   17.559082    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.915671    0.738559   18.441357    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713416    2.934118   18.272794    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577510    0.361349   19.052906    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.351404    2.595180   19.188426    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863091    4.396115   10.128597    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683045    6.599023   10.082207    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370343    6.254993   10.863588    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.001014    5.810576   11.631894    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.765904    5.487250   12.535087    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492975    5.131042   13.317847    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.151937    4.774698   14.103598    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659120    6.566956   14.991232    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.891664    4.407076   14.965625    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377147    6.213249   15.772625    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.095332    5.829630   16.575275    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.807595    5.466408   17.524916    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476859    5.110657   18.236174    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.112550    4.774076   19.001486    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.874121    6.904402   19.015187    ( 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 08:22:24  -112.328196  -3.13
iter:   2 08:23:01  -114.894756  -2.73  -2.62
iter:   3 08:23:37  -112.254048  -3.15  -2.02
iter:   4 08:24:16  -112.210803  -4.04  -2.95
iter:   5 08:24:56  -112.209975c -4.85  -3.51
iter:   6 08:25:34  -112.209710c -5.38  -3.49
iter:   7 08:26:14  -112.209361c -5.36  -3.68
iter:   8 08:26:52  -112.209465c -5.80  -3.86
iter:   9 08:27:30  -112.209416c -6.09  -4.02c
iter:  10 08:28:09  -112.209292c -6.16  -4.12c
iter:  11 08:28:49  -112.209342c -6.68  -4.26c
iter:  12 08:29:27  -112.208994c -6.66  -4.26c
iter:  13 08:30:06  -112.209224c -7.07  -4.30c
iter:  14 08:30:45  -112.209125c -7.11  -4.49c
iter:  15 08:31:23  -112.209124c -7.58c -4.78c

Converged after 15 iterations.

Dipole moment: (-1.461329, 1.559845, -0.218973) |e|*Ang

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

Kinetic:       -193.873762
Potential:      +28.068202
External:        +0.000000
XC:             +57.448919
Entropy (-ST):   -2.116787
Local:           -2.794090
--------------------------
Free energy:   -113.267517
Extrapolated:  -112.209124

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40732    1.44300
  0   291     -0.37673    1.31220
  0   292     -0.35783    1.22462
  0   293     -0.32094    1.04402

  1   290     -0.37216    1.29143
  1   291     -0.33918    1.13442
  1   292     -0.31825    1.03059
  1   293     -0.31434    1.01108


Fermi level: -0.31213

No gap

Forces in eV/Ang:
  0 Pd    0.01508    0.00065   -0.01160
  1 Pd   -0.00770   -0.00473   -0.00154
  2 Au    0.00142   -0.00111   -0.00068
  3 Pd    0.00704   -0.00315    0.00491
  4 Pd    0.00391    0.01221   -0.00218
  5 Pd    0.01723   -0.00826   -0.00017
  6 Pd   -0.00833    0.00554   -0.00224
  7 Au    0.00540   -0.00422   -0.01361
  8 Pd    0.00903    0.00464    0.00057
  9 Pd    0.00008    0.01956    0.02775
 10 Pd   -0.00387    0.00839   -0.00377
 11 Pd    0.00204    0.00412   -0.01063
 12 Au    0.00181    0.00723    0.01918
 13 Pd   -0.00776   -0.01538    0.01654
 14 Au    0.02319    0.00365    0.00148
 15 Pd    0.01321   -0.00138   -0.02245
 16 Pd    0.00376   -0.00341   -0.02404
 17 Pd   -0.01870    0.01242   -0.00127
 18 Au   -0.02260   -0.00064    0.02285
 19 Pd   -0.00665    0.00326    0.00073
 20 Au   -0.00714    0.00848   -0.01212
 21 Pd    0.00594    0.01467    0.00336
 22 Pd   -0.00605   -0.01806   -0.02450
 23 Au    0.00765   -0.01002   -0.01300
 24 Pd   -0.00860    0.00170    0.00565
 25 Pd   -0.00372    0.00684    0.02747
 26 Pd    0.00759    0.00141    0.00108
 27 Pd    0.02073    0.01354    0.00728
 28 Pd   -0.00257   -0.00524    0.01739
 29 Pd   -0.01244    0.01399   -0.01083
 30 Pd   -0.01052    0.00478   -0.00681
 31 Pd    0.00191   -0.00889    0.01623
 32 Pd    0.00542   -0.00603    0.00463
 33 Pd   -0.00134   -0.01229   -0.02515
 34 Au   -0.00627   -0.00438    0.01273
 35 Pd   -0.00901    0.00125   -0.01250
 36 Pd   -0.01104   -0.00316   -0.01248
 37 Pd    0.00634   -0.01925    0.00517
 38 Pd    0.00337   -0.02595    0.02402

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.347    16.346   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     77.711    77.711   1.4% ||
Hamiltonian:                                14.121     0.057   0.0% |
 Atomic:                                     4.590     3.802   0.1% |
  XC Correction:                             0.789     0.789   0.0% |
 Calculate atomic Hamiltonians:              5.612     5.612   0.1% |
 Communicate:                                0.174     0.174   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.038     0.038   0.0% |
 XC 3D grid:                                 3.649     3.649   0.1% |
LCAO initialization:                        53.584     0.391   0.0% |
 LCAO eigensolver:                           4.290     0.001   0.0% |
  Calculate projections:                     0.029     0.029   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.126     0.126   0.0% |
  Orbital Layouts:                           0.240     0.240   0.0% |
  Potential matrix:                          3.842     3.842   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              47.816    47.816   0.9% |
 Set positions (LCAO WFS):                   1.087     0.223   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.579     0.579   0.0% |
  ST tci:                                    0.220     0.220   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.617     0.617   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                5387.803   531.345   9.5% |---|
 Davidson:                                4132.795   856.814  15.4% |-----|
  Apply H:                                 407.785   398.657   7.1% |--|
   HMM T:                                    9.127     9.127   0.2% |
  Subspace diag:                           707.144     0.039   0.0% |
   calc_h_matrix:                          510.747   117.274   2.1% ||
    Apply H:                               393.473   384.164   6.9% |--|
     HMM T:                                  9.309     9.309   0.2% |
   diagonalize:                             11.306    11.306   0.2% |
   rotate_psi:                             185.051   185.051   3.3% ||
  calc. matrices:                         1496.011   702.867  12.6% |----|
   Apply H:                                793.144   775.088  13.9% |-----|
    HMM T:                                  18.056    18.056   0.3% |
  diagonalize:                             291.177   291.177   5.2% |-|
  rotate_psi:                              373.865   373.865   6.7% |--|
 Density:                                  406.646     0.007   0.0% |
  Atomic density matrices:                   1.279     1.279   0.0% |
  Mix:                                     153.291   153.291   2.7% ||
  Multipole moments:                         0.092     0.092   0.0% |
  Pseudo density:                          251.978   251.969   4.5% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              301.503     1.364   0.0% |
  Atomic:                                   89.393    71.395   1.3% ||
   XC Correction:                           17.998    17.998   0.3% |
  Calculate atomic Hamiltonians:           125.109   125.109   2.2% ||
  Communicate:                               3.191     3.191   0.1% |
  Poisson:                                   0.827     0.827   0.0% |
  XC 3D grid:                               81.619    81.619   1.5% ||
 Orthonormalize:                            15.513     0.003   0.0% |
  calc_s_matrix:                             2.414     2.414   0.0% |
  inverse-cholesky:                          0.245     0.245   0.0% |
  projections:                               8.858     8.858   0.2% |
  rotate_psi_s:                              3.992     3.992   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.954    30.954   0.6% |
-------------------------------------------------------------------
Total:                                              5581.171 100.0%

Memory usage: 924.27 MiB
Date: Mon Mar 27 08:31:37 2023
