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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 03:31:09 2023
Arch:   x86_64
Pid:    83183
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 173.98 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 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 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     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 Au     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 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 Au     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Au    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 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:32:50  -144.295521
iter:   2 03:33:28  -134.522194  -1.32  -1.20
iter:   3 03:34:05  -140.145714  -1.44  -1.27
iter:   4 03:34:43  -139.322992  -1.16  -1.25
iter:   5 03:35:21  -126.734546  -0.68  -1.30
iter:   6 03:35:59  -118.156570  -1.69  -1.67
iter:   7 03:36:37  -114.309650  -1.88  -1.77
iter:   8 03:37:15  -113.348571  -2.18  -1.81
iter:   9 03:37:53  -112.638894  -2.32  -1.92
iter:  10 03:38:31  -112.091838  -2.47  -2.00
iter:  11 03:39:08  -111.849549  -3.12  -2.13
iter:  12 03:39:45  -111.691220  -3.03  -2.18
iter:  13 03:40:23  -111.567187c -2.90  -2.27
iter:  14 03:41:00  -111.481186c -2.99  -2.36
iter:  15 03:41:39  -111.457491c -3.59  -2.45
iter:  16 03:42:16  -111.460068c -3.63  -2.50
iter:  17 03:42:54  -111.734441c -3.44  -2.59
iter:  18 03:43:32  -111.426562  -3.65  -2.33
iter:  19 03:44:10  -111.426213  -4.24  -2.74
iter:  20 03:44:47  -111.422370c -4.48  -2.79
iter:  21 03:45:25  -111.422057c -4.28  -2.86
iter:  22 03:46:02  -111.421307c -4.89  -3.03
iter:  23 03:46:39  -111.417104c -4.59  -3.23
iter:  24 03:47:15  -111.418009c -5.16  -3.60
iter:  25 03:47:52  -111.416051c -5.74  -3.62
iter:  26 03:48:28  -111.415774c -5.79  -3.84
iter:  27 03:49:04  -111.415709c -6.31  -4.03c
iter:  28 03:49:41  -111.415662c -6.72  -4.14c
iter:  29 03:50:19  -111.415705c -6.89  -4.12c
iter:  30 03:50:55  -111.415867c -6.91  -4.23c
iter:  31 03:51:34  -111.415766c -7.32  -4.37c
iter:  32 03:52:13  -111.415904c -7.30  -4.35c
iter:  33 03:52:51  -111.415886c -7.84c -4.47c

Converged after 33 iterations.

Dipole moment: (-1.772695, -1.182975, 0.058973) |e|*Ang

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

Kinetic:       -183.476161
Potential:      +22.907094
External:        +0.000000
XC:             +52.749322
Entropy (-ST):   -2.060474
Local:           -2.565903
--------------------------
Free energy:   -112.446123
Extrapolated:  -111.415886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41366    1.51143
  0   288     -0.38134    1.38258
  0   289     -0.34782    1.23122
  0   290     -0.33435    1.16656

  1   287     -0.37970    1.37556
  1   288     -0.36196    1.29696
  1   289     -0.31610    1.07675
  1   290     -0.30057    0.99924


Fermi level: -0.30072

No gap

Forces in eV/Ang:
  0 Pd    0.25183    0.08893    0.59302
  1 Pd    0.09621    0.00359    0.44334
  2 Pd    0.17648    0.03057   -0.14757
  3 Pd   -0.01775    0.06534   -0.19623
  4 Pd   -0.03322    0.00316   -0.20586
  5 Pd    0.07688   -0.07670   -0.34962
  6 Pd   -0.39496    0.03572   -0.15891
  7 Pd   -0.26128    0.23914   -0.35840
  8 Au    0.18204   -0.14818   -0.14768
  9 Au    0.05148   -0.00955   -0.01870
 10 Pd    0.22778    0.03513   -0.05488
 11 Pd    0.08319   -0.20717    0.08038
 12 Pd   -0.06300    0.23248    0.08191
 13 Au   -0.16747    0.12407    0.13902
 14 Pd   -0.23891   -0.18480    0.10706
 15 Au    0.13041    0.25610   -0.02447
 16 Pd    0.07841   -0.18213   -0.36482
 17 Pd    0.32050    0.00799   -0.07183
 18 Pd    0.40750    0.13038    0.14583
 19 Pd   -0.08146   -0.00374    0.13141
 20 Pd   -0.15004   -0.09140   -0.06078
 21 Au   -0.47979    0.18070    0.47190
 22 Au   -0.41392   -0.18154    0.43016
 23 Au    0.34842    0.39624    0.32813
 24 Pd   -0.08163   -0.07326    0.10085
 25 Pd   -0.05833   -0.00658   -0.17250
 26 Pd    0.08661   -0.04960   -0.07405
 27 Pd   -0.34561   -0.11904   -0.45639
 28 Au   -0.09594   -0.08659   -0.22800
 29 Pd    0.42542   -0.02516   -0.06533
 30 Pd   -0.07312   -0.09950    0.01416
 31 Pd    0.08863    0.16405    0.27198
 32 Pd   -0.29066   -0.08313    0.18735
 33 Pd    0.01941    0.03465   -0.21360
 34 Pd    0.06855   -0.36081   -0.08718
 35 Pd   -0.00847    0.12545    0.26214
 36 Pd    0.03581    0.14318    0.01440
 37 Pd   -0.05119   -0.11337   -0.31000
 38 Au    0.15391   -0.20194   -0.09008

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304832    0.008893   10.128316    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084103    2.198571   10.113348    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605048    4.033113   10.873483    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790793    1.838378   10.868616    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276327    3.664003   11.686879    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492504    1.457805   11.672502    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932402    3.300890   12.510798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150937    1.123020   12.490849    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.708188    2.916131   13.331147    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.900299    0.731782   13.344045    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405011    2.568093   14.159652    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595719    0.345652   14.173178    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068182    2.221460   14.992556    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.262902    0.012407   14.998268    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768676    1.813363   15.814297    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.600441    4.055665   15.801144    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492657    1.447262   16.586334    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311698    3.664486   16.615632    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217815    1.112144   17.456624    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.963752    3.296944   17.455182    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880147    0.723597   18.255188    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.642004    2.949019   18.308456    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.546008    0.348215   19.123508    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.417075    2.604205   19.113305    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861151    4.389098   10.079098    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658314    6.593978   10.051764    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.390894    6.223307   10.880834    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.039921    5.849995   11.661825    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.757136    5.486871   12.503890    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.527358    5.126645   13.339382    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.169753    4.752843   14.166557    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673010    6.611041   15.011563    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.840248    4.388111   15.003101    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384174    6.231732   15.782231    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.081336    5.825818   16.614098    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.765883    5.508075   17.468255    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488398    5.143480   18.262706    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.171946    4.751456   19.049492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.987289    6.940811   19.071483    ( 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 03:53:53  -121.751384  -1.37
iter:   2 03:54:30  -172.570189  -0.92  -1.70
iter:   3 03:55:09  -117.760947  -1.58  -1.33
iter:   4 03:55:45  -112.610158  -2.03  -1.91
iter:   5 03:56:23  -112.049221  -2.79  -2.27
iter:   6 03:57:00  -111.770948  -2.83  -2.40
iter:   7 03:57:38  -111.737559  -3.47  -2.60
iter:   8 03:58:15  -111.863057c -3.65  -2.69
iter:   9 03:58:51  -111.709137c -3.65  -2.51
iter:  10 03:59:29  -111.699424c -4.15  -2.90
iter:  11 04:00:07  -111.696598c -4.70  -2.98
iter:  12 04:00:45  -111.694067c -4.63  -3.06
iter:  13 04:01:22  -111.694639c -4.61  -3.18
iter:  14 04:01:59  -111.694524c -5.13  -3.37
iter:  15 04:02:37  -111.696155c -5.08  -3.50
iter:  16 04:03:16  -111.694852c -5.18  -3.29
iter:  17 04:03:53  -111.693494c -5.63  -3.59
iter:  18 04:04:30  -111.693351c -5.96  -3.85
iter:  19 04:05:10  -111.693216c -6.18  -3.97
iter:  20 04:05:47  -111.693153c -6.30  -4.09c
iter:  21 04:06:25  -111.693377c -6.66  -4.17c
iter:  22 04:07:02  -111.693072c -6.88  -4.19c
iter:  23 04:07:42  -111.693281c -6.95  -4.15c
iter:  24 04:08:20  -111.693317c -6.92  -4.32c
iter:  25 04:08:57  -111.693355c -7.14  -4.47c
iter:  26 04:09:35  -111.693319c -7.28  -4.51c
iter:  27 04:10:16  -111.693224c -7.32  -4.62c
iter:  28 04:10:53  -111.693348c -7.92c -4.76c

Converged after 28 iterations.

Dipole moment: (-2.712654, -1.340708, 0.073091) |e|*Ang

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

Kinetic:       -190.007131
Potential:      +28.167306
External:        +0.000000
XC:             +53.784879
Entropy (-ST):   -2.056056
Local:           -2.610374
--------------------------
Free energy:   -112.721376
Extrapolated:  -111.693348

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42462    1.50532
  0   288     -0.39559    1.38953
  0   289     -0.36389    1.24750
  0   290     -0.34250    1.14478

  1   287     -0.39405    1.38301
  1   288     -0.37146    1.28271
  1   289     -0.32484    1.05746
  1   290     -0.31418    1.00421


Fermi level: -0.31334

No gap

Forces in eV/Ang:
  0 Pd    0.15924    0.01342    0.22065
  1 Pd    0.08390    0.02351    0.12658
  2 Pd    0.09546    0.03280   -0.09970
  3 Pd    0.02866    0.02887   -0.07949
  4 Pd   -0.11336    0.02424   -0.20891
  5 Pd   -0.08019   -0.00230   -0.21107
  6 Pd   -0.05843    0.03580    0.07437
  7 Pd   -0.07720   -0.02390    0.12831
  8 Au    0.04900   -0.00444   -0.00515
  9 Au   -0.10227   -0.02126   -0.05550
 10 Pd    0.03166    0.01228   -0.08418
 11 Pd    0.04517   -0.01232   -0.11182
 12 Pd    0.00341   -0.04030   -0.07287
 13 Au    0.17798   -0.07742   -0.13496
 14 Pd    0.03522    0.09209    0.06156
 15 Au   -0.06458   -0.07871    0.07248
 16 Pd   -0.07346    0.10792    0.23260
 17 Pd   -0.02927   -0.06634   -0.00946
 18 Pd    0.04578    0.07095    0.15806
 19 Pd    0.03838   -0.01103    0.17451
 20 Pd   -0.01192   -0.03689    0.08569
 21 Au   -0.00128    0.00164    0.20700
 22 Au    0.00301    0.16892    0.10510
 23 Au   -0.03660   -0.04210    0.02823
 24 Pd   -0.02216   -0.07708    0.00062
 25 Pd    0.06945   -0.02602   -0.05748
 26 Pd   -0.03212    0.03656   -0.11706
 27 Pd   -0.16366   -0.06344   -0.14031
 28 Au   -0.07047    0.04443    0.10097
 29 Pd    0.02563   -0.03141   -0.10969
 30 Pd    0.03694    0.00249   -0.09421
 31 Pd   -0.11495   -0.04198   -0.08680
 32 Pd    0.06987   -0.03851   -0.04837
 33 Pd    0.10722    0.05580    0.01928
 34 Pd   -0.00466    0.03789    0.03133
 35 Pd    0.04612   -0.00636    0.14800
 36 Pd   -0.06759   -0.04587   -0.02195
 37 Pd    0.04242    0.00669   -0.13147
 38 Au   -0.06960   -0.05556   -0.14258

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327409    0.012162   10.164525    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095262    2.201227   10.136201    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.619098    4.037334   10.859550    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793584    1.842869   10.855922    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263201    3.666730   11.659771    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485245    1.456004   11.642256    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.918013    3.305544   12.515763    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137183    1.125219   12.497715    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.717245    2.912654   13.327601    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.890101    0.729254   13.337570    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.413085    2.570152   14.149296    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602360    0.340118   14.162514    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067285    2.221724   14.986203    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279078    0.006405   14.986245    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767726    1.819753   15.823222    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.595976    4.052185   15.808613    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486167    1.455444   16.604529    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314950    3.657358   16.613144    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.231068    1.122571   17.476933    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966325    3.295657   17.477008    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875810    0.717699   18.263377    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.632182    2.952846   18.340722    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.537987    0.363111   19.143735    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.420084    2.607574   19.123027    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.857069    4.379150   10.081201    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664768    6.590987   10.041968    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.389112    6.226323   10.866478    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014965    5.840623   11.637200    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.747457    5.490005   12.510383    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.538758    5.122686   13.326012    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172336    4.751109   14.156491    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662169    6.609738   15.007514    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.842060    4.382202   15.001566    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396347    6.238562   15.780039    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.082207    5.822701   16.615781    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.770780    5.509908   17.489805    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481693    5.141329   18.260585    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.175573    4.749903   19.028792    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.982748    6.930631   19.054000    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:11:50  -113.502451  -1.97
iter:   2 04:12:29  -120.036087  -1.86  -2.07
iter:   3 04:13:07  -112.599878  -2.28  -1.82
iter:   4 04:13:43  -111.831576  -3.13  -2.28
iter:   5 04:14:21  -111.851060  -3.52  -2.78
iter:   6 04:15:00  -111.790960c -3.85  -2.66
iter:   7 04:15:37  -111.778785c -4.31  -2.98
iter:   8 04:16:13  -111.775639c -4.55  -3.10
iter:   9 04:16:52  -111.774221c -4.93  -3.21
iter:  10 04:17:31  -111.773260c -4.92  -3.32
iter:  11 04:18:08  -111.772831c -5.36  -3.35
iter:  12 04:18:46  -111.771926c -5.44  -3.55
iter:  13 04:19:26  -111.771608c -5.73  -3.69
iter:  14 04:20:07  -111.772036c -5.74  -3.74
iter:  15 04:20:47  -111.771450c -6.09  -3.90
iter:  16 04:21:27  -111.771455c -6.26  -4.02c
iter:  17 04:22:08  -111.771887c -6.28  -4.09c
iter:  18 04:22:50  -111.771308c -6.63  -3.94
iter:  19 04:23:30  -111.771350c -6.92  -4.27c
iter:  20 04:24:10  -111.771356c -7.11  -4.35c
iter:  21 04:24:52  -111.771331c -6.95  -4.47c
iter:  22 04:25:33  -111.771373c -7.51c -4.64c

Converged after 22 iterations.

Dipole moment: (-2.467585, -0.850967, 0.016951) |e|*Ang

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

Kinetic:       -193.147569
Potential:      +30.727168
External:        +0.000000
XC:             +54.270050
Entropy (-ST):   -2.042664
Local:           -2.599690
--------------------------
Free energy:   -112.792705
Extrapolated:  -111.771373

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42855    1.49108
  0   288     -0.40510    1.39710
  0   289     -0.37053    1.24243
  0   290     -0.34920    1.13980

  1   287     -0.40315    1.38885
  1   288     -0.37782    1.27644
  1   289     -0.32855    1.03746
  1   290     -0.32198    1.00463


Fermi level: -0.32106

No gap

Forces in eV/Ang:
  0 Pd    0.11289   -0.01490    0.03371
  1 Pd    0.04844   -0.00060    0.04588
  2 Pd   -0.03155    0.03632   -0.05542
  3 Pd    0.03296    0.02762    0.00162
  4 Pd   -0.05941   -0.02869   -0.15121
  5 Pd   -0.07838    0.02608   -0.12000
  6 Pd    0.03727    0.01978    0.07236
  7 Pd   -0.02074   -0.01166    0.13401
  8 Au   -0.00350   -0.00695   -0.03443
  9 Au    0.00298    0.02155   -0.03585
 10 Pd   -0.05047   -0.01522   -0.01476
 11 Pd    0.03906    0.06346   -0.05099
 12 Pd    0.02933   -0.03106    0.02718
 13 Au   -0.06153    0.01949    0.05101
 14 Pd    0.02024    0.02326    0.02900
 15 Au   -0.01353   -0.02117    0.01869
 16 Pd    0.03200    0.02237    0.09553
 17 Pd   -0.05134   -0.03947   -0.04379
 18 Pd   -0.02643    0.02172    0.02529
 19 Pd    0.05565    0.00195    0.06995
 20 Pd    0.04093   -0.03032    0.04711
 21 Au    0.02124    0.00142    0.14443
 22 Au    0.00399    0.07523    0.06159
 23 Au   -0.05037   -0.03425    0.01590
 24 Pd    0.03137   -0.02463    0.03227
 25 Pd    0.06751   -0.03883    0.01602
 26 Pd   -0.07835    0.06583   -0.11419
 27 Pd   -0.06652   -0.05560   -0.03739
 28 Au    0.00448   -0.05790   -0.05506
 29 Pd   -0.05379    0.00561   -0.02590
 30 Pd    0.02474    0.03555   -0.04214
 31 Pd    0.02060   -0.04554    0.00308
 32 Pd    0.04432   -0.03515    0.02991
 33 Pd    0.02031    0.00404    0.02396
 34 Pd    0.01372    0.07286   -0.08647
 35 Pd    0.03279   -0.04609    0.03588
 36 Pd    0.01602   -0.02150   -0.01844
 37 Pd   -0.02009    0.02587   -0.04978
 38 Au   -0.08704   -0.00540   -0.03555

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.355148    0.012074   10.189105    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107618    2.202194   10.156005    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.621540    4.044605   10.844609    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799346    1.849294   10.849397    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249079    3.663579   11.625084    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471637    1.458421   11.609583    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.914187    3.310592   12.526815    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.126331    1.126640   12.516672    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.721957    2.908871   13.319746    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887114    0.731367   13.329616    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.410935    2.569037   14.142613    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611470    0.345358   14.151668    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070660    2.219477   14.988553    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.274618    0.008161   14.990477    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768052    1.823865   15.831956    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.593517    4.050183   15.814006    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489142    1.460140   16.622106    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311706    3.648877   16.605043    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.236176    1.131032   17.489869    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974737    3.295413   17.496971    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878737    0.710084   18.272887    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.626933    2.956259   18.378946    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.531520    0.378187   19.164718    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.417159    2.607622   19.132258    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859341    4.370992   10.087734    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676642    6.584049   10.038908    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377708    6.236711   10.843415    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.992248    5.827681   11.617842    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.743477    5.481844   12.502574    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.539293    5.121749   13.316427    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176275    4.754729   14.146545    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661889    6.604098   15.009021    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.846502    4.373951   15.007183    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.404207    6.242116   15.780680    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.085222    5.828781   16.602844    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777415    5.505022   17.505894    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481822    5.138707   18.257190    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.173515    4.752033   19.010521    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.969647    6.923983   19.041174    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:26:34  -113.329793  -2.05
iter:   2 04:27:14  -121.222603  -1.88  -2.10
iter:   3 04:27:55  -112.491260  -2.26  -1.79
iter:   4 04:28:37  -111.863270  -3.08  -2.35
iter:   5 04:29:16  -111.876296  -3.57  -2.83
iter:   6 04:29:58  -111.824750c -4.15  -2.72
iter:   7 04:30:39  -111.818725c -4.53  -3.05
iter:   8 04:31:20  -111.817126c -4.51  -3.16
iter:   9 04:31:55  -111.815009c -4.89  -3.27
iter:  10 04:32:32  -111.814272c -4.97  -3.44
iter:  11 04:33:12  -111.816500c -5.41  -3.50
iter:  12 04:33:50  -111.813921c -5.53  -3.52
iter:  13 04:34:28  -111.813796c -5.52  -3.63
iter:  14 04:35:08  -111.813471c -6.03  -3.96
iter:  15 04:35:47  -111.813683c -6.19  -4.07c
iter:  16 04:36:26  -111.813518c -6.56  -4.24c
iter:  17 04:37:04  -111.813613c -6.77  -4.33c
iter:  18 04:37:43  -111.813638c -6.91  -4.46c
iter:  19 04:38:23  -111.813586c -7.19  -4.56c
iter:  20 04:39:00  -111.813709c -7.50c -4.48c

Converged after 20 iterations.

Dipole moment: (-2.796998, -0.607504, -0.007932) |e|*Ang

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

Kinetic:       -195.736237
Potential:      +32.840281
External:        +0.000000
XC:             +54.689382
Entropy (-ST):   -2.029018
Local:           -2.592626
--------------------------
Free energy:   -112.828218
Extrapolated:  -111.813709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43464    1.48127
  0   288     -0.41409    1.39851
  0   289     -0.37717    1.23292
  0   290     -0.35775    1.13928

  1   287     -0.41313    1.39446
  1   288     -0.38458    1.26766
  1   289     -0.33672    1.03504
  1   290     -0.32797    0.99130


Fermi level: -0.32971

No gap

Forces in eV/Ang:
  0 Pd    0.05445   -0.01822   -0.05085
  1 Pd    0.02012   -0.03061    0.01126
  2 Pd   -0.05239    0.00698   -0.04515
  3 Pd    0.00652    0.01275    0.00267
  4 Pd   -0.01659   -0.03840   -0.04999
  5 Pd    0.00638    0.00556   -0.05514
  6 Pd    0.02543   -0.01028    0.04840
  7 Pd    0.00661   -0.01525    0.07937
  8 Au   -0.01689    0.01979   -0.00030
  9 Au    0.01854   -0.00030    0.02676
 10 Pd   -0.05149    0.03067   -0.01112
 11 Pd   -0.03055    0.04475   -0.02971
 12 Pd    0.01381   -0.02573    0.06086
 13 Au   -0.00077   -0.00979    0.02750
 14 Pd    0.04068   -0.02070    0.01929
 15 Au    0.00317   -0.03443   -0.00714
 16 Pd   -0.00872    0.01881    0.03328
 17 Pd    0.00090    0.01278   -0.03127
 18 Pd    0.00030   -0.01718   -0.02190
 19 Pd    0.01802    0.01609    0.00558
 20 Pd    0.02810   -0.00595    0.01472
 21 Au    0.02903    0.01260    0.05613
 22 Au   -0.00284   -0.01543    0.02248
 23 Au   -0.02613    0.00753    0.00858
 24 Pd    0.02401    0.00054   -0.01103
 25 Pd    0.03797    0.00332    0.02726
 26 Pd   -0.04188    0.03036   -0.06021
 27 Pd   -0.00261   -0.00771    0.01909
 28 Au   -0.00665    0.02680    0.01253
 29 Pd   -0.02605    0.03274   -0.01484
 30 Pd   -0.03700   -0.00680   -0.03406
 31 Pd    0.01733   -0.01961   -0.00507
 32 Pd    0.02899    0.01715    0.01689
 33 Pd   -0.00506   -0.01108    0.00316
 34 Pd   -0.00073    0.00310   -0.03417
 35 Pd   -0.00504   -0.02332   -0.01458
 36 Pd    0.04987   -0.00940   -0.00200
 37 Pd   -0.04732    0.01222   -0.02625
 38 Au   -0.05110    0.00468    0.01726

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.371838    0.010134   10.193046    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.114587    2.198577   10.165463    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.616946    4.047729   10.833251    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801811    1.853107   10.846457    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242086    3.657988   11.607004    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468756    1.459364   11.590622    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.914356    3.310939   12.536116    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.122702    1.125610   12.531779    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.722120    2.910014   13.317244    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887885    0.731495   13.330672    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404844    2.573243   14.138311    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610306    0.351563   14.144139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073065    2.215969   14.996755    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.275034    0.006784   14.994048    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773062    1.822360   15.837763    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.593134    4.045169   15.815060    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488041    1.464328   16.631943    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312092    3.647898   16.598561    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239674    1.132056   17.492422    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979207    3.297383   17.504972    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882415    0.706712   18.277840    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.627629    2.959523   18.399759    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.527958    0.380844   19.175634    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.413982    2.609806   19.137247    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862479    4.367948   10.088148    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685083    6.582582   10.040455    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369433    6.243410   10.828283    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.983255    5.822420   11.612367    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.740386    5.483826   12.502814    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.538015    5.125470   13.310603    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172305    4.754232   14.138569    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663104    6.600342   15.008738    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851071    4.373579   15.010922    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.406722    6.242264   15.780586    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.086034    5.829513   16.595328    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778771    5.501217   17.510517    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487907    5.136876   18.255940    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.166959    4.753769   18.999884    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.959557    6.921564   19.038449    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:39:58  -112.057956  -2.61
iter:   2 04:40:36  -112.055534  -2.91  -2.52
iter:   3 04:41:13  -112.250313c -3.28  -2.56
iter:   4 04:41:49  -111.832798  -3.79  -2.39
iter:   5 04:42:29  -111.831134  -4.66  -3.20
iter:   6 04:43:07  -111.828677c -4.71  -3.29
iter:   7 04:43:42  -111.827422c -5.09  -3.44
iter:   8 04:44:19  -111.826998c -5.42  -3.55
iter:   9 04:44:58  -111.826846c -5.43  -3.67
iter:  10 04:45:35  -111.826523c -5.81  -3.88
iter:  11 04:46:11  -111.827554c -5.92  -3.93
iter:  12 04:46:48  -111.826419c -6.18  -3.92
iter:  13 04:47:27  -111.826646c -6.37  -3.97
iter:  14 04:48:04  -111.826633c -6.62  -4.27c
iter:  15 04:48:39  -111.826541c -6.89  -4.40c
iter:  16 04:49:16  -111.826487c -7.01  -4.53c
iter:  17 04:49:55  -111.826531c -7.34  -4.65c
iter:  18 04:50:31  -111.826501c -7.52c -4.77c

Converged after 18 iterations.

Dipole moment: (-2.801376, -0.372832, -0.033816) |e|*Ang

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

Kinetic:       -197.097615
Potential:      +33.961638
External:        +0.000000
XC:             +54.911454
Entropy (-ST):   -2.022092
Local:           -2.590933
--------------------------
Free energy:   -112.837547
Extrapolated:  -111.826501

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43924    1.47899
  0   288     -0.41951    1.39946
  0   289     -0.38098    1.22635
  0   290     -0.36236    1.13640

  1   287     -0.41884    1.39663
  1   288     -0.38867    1.26251
  1   289     -0.34145    1.03271
  1   290     -0.33184    0.98467


Fermi level: -0.33491

No gap

Forces in eV/Ang:
  0 Pd    0.02252   -0.01175   -0.03492
  1 Pd    0.00418   -0.02930    0.00698
  2 Pd   -0.03554   -0.00589   -0.01402
  3 Pd    0.00052    0.00525    0.00709
  4 Pd   -0.00073   -0.01793   -0.00708
  5 Pd    0.03405   -0.00675   -0.01280
  6 Pd    0.00899   -0.01087    0.01907
  7 Pd    0.00163    0.00026    0.00815
  8 Au   -0.01776    0.03410   -0.01629
  9 Au    0.01341    0.01637    0.03253
 10 Pd   -0.01746    0.00304   -0.00211
 11 Pd   -0.00076    0.01595   -0.00553
 12 Pd    0.00864    0.00250    0.04391
 13 Au   -0.04764    0.01349    0.02228
 14 Pd    0.01924   -0.01482    0.02256
 15 Au    0.00741   -0.00372    0.00408
 16 Pd    0.00324   -0.01138   -0.00116
 17 Pd    0.01140    0.00552   -0.01205
 18 Pd   -0.00661   -0.01869   -0.00569
 19 Pd    0.01265    0.00224   -0.00934
 20 Pd    0.01030    0.00594   -0.00296
 21 Au    0.01093    0.01341    0.01306
 22 Au   -0.00273   -0.01588   -0.00061
 23 Au    0.00018   -0.00197    0.00061
 24 Pd    0.00501    0.01343   -0.00488
 25 Pd    0.00296    0.01836    0.02127
 26 Pd    0.01161   -0.00551   -0.01951
 27 Pd    0.01141    0.01266    0.01725
 28 Au   -0.00304    0.01077    0.00352
 29 Pd   -0.01365    0.01739   -0.02513
 30 Pd   -0.02488   -0.00685   -0.01706
 31 Pd    0.03008   -0.00880    0.02014
 32 Pd   -0.00272    0.00285    0.01051
 33 Pd   -0.00747   -0.01350   -0.00847
 34 Pd   -0.00855   -0.00656   -0.00533
 35 Pd   -0.00410   -0.00091   -0.01515
 36 Pd    0.00780   -0.00389   -0.00812
 37 Pd   -0.02436   -0.00485    0.00263
 38 Au   -0.01494    0.00671    0.01395

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.378984    0.008308   10.190630    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.117000    2.194263   10.168945    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.612007    4.047808   10.828654    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802567    1.854714   10.846368    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.239919    3.654729   11.601230    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471999    1.458702   11.583997    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.915277    3.309849   12.540872    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.121746    1.125293   12.536626    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.720137    2.914592   13.314574    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.889165    0.733557   13.334671    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401556    2.574445   14.136723    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610345    0.354818   14.141282    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074702    2.215352   15.003565    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.269864    0.007864   14.996897    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776714    1.820756   15.842169    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.593616    4.043266   15.816248    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487894    1.464302   16.635159    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313363    3.647959   16.595667    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239680    1.130292   17.493142    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982003    3.297972   17.506405    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884432    0.706581   18.278966    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.629199    2.961871   18.406786    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.526973    0.380426   19.178308    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.413108    2.609637   19.138443    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863635    4.368621   10.087665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687559    6.584455   10.043181    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369070    6.244274   10.822060    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.981977    5.822603   11.612684    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.739020    5.485721   12.503790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.536060    5.128227   13.305584    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.168629    4.753342   14.134260    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666585    6.598176   15.010790    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.852055    4.373577   15.012746    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.406890    6.240883   15.779633    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.085078    5.829167   16.593268    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778828    5.500271   17.510354    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.489664    5.135724   18.254492    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.162816    4.753550   18.997395    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.955189    6.921647   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 04:51:28  -111.865771  -3.33
iter:   2 04:52:06  -111.932688  -3.69  -2.96
iter:   3 04:52:44  -111.899971c -3.90  -2.67
iter:   4 04:53:21  -111.830821c -4.59  -2.80
iter:   5 04:53:58  -111.830597c -5.37  -3.62
iter:   6 04:54:37  -111.829974c -5.43  -3.69
iter:   7 04:55:14  -111.829690c -5.78  -3.86
iter:   8 04:55:51  -111.829874c -6.09  -3.97
iter:   9 04:56:29  -111.829534c -6.28  -4.15c
iter:  10 04:57:03  -111.829872c -6.54  -4.17c
iter:  11 04:57:37  -111.829591c -6.87  -4.33c
iter:  12 04:58:15  -111.829765c -6.89  -4.28c
iter:  13 04:58:53  -111.829688c -7.10  -4.47c
iter:  14 04:59:32  -111.829671c -7.38  -4.70c
iter:  15 05:00:12  -111.829635c -7.61c -4.78c

Converged after 15 iterations.

Dipole moment: (-2.873559, -0.342389, -0.035448) |e|*Ang

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

Kinetic:       -197.563624
Potential:      +34.351248
External:        +0.000000
XC:             +54.984934
Entropy (-ST):   -2.020779
Local:           -2.591804
--------------------------
Free energy:   -112.840025
Extrapolated:  -111.829635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44106    1.47952
  0   288     -0.42113    1.39921
  0   289     -0.38177    1.22217
  0   290     -0.36394    1.13594

  1   287     -0.42072    1.39749
  1   288     -0.39009    1.26133
  1   289     -0.34257    1.02992
  1   290     -0.33368    0.98549


Fermi level: -0.33659

No gap

Forces in eV/Ang:
  0 Pd    0.00178   -0.00870   -0.01884
  1 Pd    0.00116   -0.00687    0.00059
  2 Pd   -0.00606   -0.00495   -0.00872
  3 Pd    0.00379   -0.00510    0.00554
  4 Pd    0.00625    0.00039    0.00180
  5 Pd    0.01636   -0.00337    0.00206
  6 Pd   -0.01062   -0.00036   -0.00702
  7 Pd    0.00278    0.00397   -0.00682
  8 Au    0.00283    0.00947   -0.00529
  9 Au    0.01089    0.01215    0.01705
 10 Pd   -0.00320    0.00337   -0.00342
 11 Pd   -0.01072    0.00938   -0.00610
 12 Pd   -0.00160   -0.00101    0.01374
 13 Au   -0.00752    0.00532    0.00831
 14 Pd    0.01154    0.00054    0.00827
 15 Au    0.00597   -0.00354   -0.00648
 16 Pd   -0.00228   -0.00830   -0.00375
 17 Pd    0.00627   -0.00341    0.00302
 18 Pd   -0.00102   -0.00916   -0.00091
 19 Pd    0.00289   -0.00235   -0.00430
 20 Pd    0.00554    0.00792   -0.00362
 21 Au    0.00115    0.00401    0.00082
 22 Au   -0.00977   -0.00849   -0.01018
 23 Au    0.00527   -0.00216   -0.00514
 24 Pd   -0.00937    0.00570    0.00155
 25 Pd    0.00217    0.01028    0.01950
 26 Pd    0.01785   -0.01051    0.00018
 27 Pd    0.01587    0.00563    0.00367
 28 Au   -0.01258    0.02095    0.00516
 29 Pd    0.00171    0.00424   -0.01856
 30 Pd   -0.01094   -0.00845   -0.00565
 31 Pd    0.00138    0.00161    0.00960
 32 Pd   -0.01226    0.00467    0.00368
 33 Pd    0.00020   -0.00892   -0.01169
 34 Pd   -0.00998   -0.01354    0.01112
 35 Pd   -0.00433    0.00676   -0.00809
 36 Pd   -0.00487    0.00287   -0.00587
 37 Pd   -0.00731   -0.00855    0.00562
 38 Au   -0.00169   -0.00205    0.00277

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.249    18.249   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     77.855    77.855   1.5% ||
Hamiltonian:                                12.064     0.078   0.0% |
 Atomic:                                     1.575     0.855   0.0% |
  XC Correction:                             0.720     0.720   0.0% |
 Calculate atomic Hamiltonians:              5.960     5.960   0.1% |
 Communicate:                                0.206     0.206   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 4.198     4.198   0.1% |
LCAO initialization:                        56.481     0.350   0.0% |
 LCAO eigensolver:                           4.274     0.002   0.0% |
  Calculate projections:                     0.028     0.028   0.0% |
  DenseAtomicCorrection:                     0.027     0.027   0.0% |
  Distribute overlap matrix:                 0.031     0.031   0.0% |
  Orbital Layouts:                           0.284     0.284   0.0% |
  Potential matrix:                          3.856     3.856   0.1% |
  Sum over cells:                            0.046     0.046   0.0% |
 LCAO to grid:                              50.844    50.844   0.9% |
 Set positions (LCAO WFS):                   1.014     0.205   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.523     0.523   0.0% |
  ST tci:                                    0.218     0.218   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.467     0.467   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                5162.451   276.829   5.2% |-|
 Davidson:                                4166.400   778.988  14.5% |-----|
  Apply H:                                 437.006   427.729   8.0% |--|
   HMM T:                                    9.277     9.277   0.2% |
  Subspace diag:                           735.084     0.037   0.0% |
   calc_h_matrix:                          549.253   108.826   2.0% ||
    Apply H:                               440.426   430.723   8.0% |--|
     HMM T:                                  9.703     9.703   0.2% |
   diagonalize:                             23.579    23.579   0.4% |
   rotate_psi:                             162.215   162.215   3.0% ||
  calc. matrices:                         1582.011   705.560  13.2% |----|
   Apply H:                                876.451   857.813  16.0% |-----|
    HMM T:                                  18.638    18.638   0.3% |
  diagonalize:                             313.531   313.531   5.9% |-|
  rotate_psi:                              319.780   319.780   6.0% |-|
 Density:                                  442.282     0.008   0.0% |
  Atomic density matrices:                   1.054     1.054   0.0% |
  Mix:                                     176.450   176.450   3.3% ||
  Multipole moments:                         0.108     0.108   0.0% |
  Pseudo density:                          264.663   264.656   4.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              260.514     1.510   0.0% |
  Atomic:                                   31.204    15.719   0.3% |
   XC Correction:                           15.484    15.484   0.3% |
  Calculate atomic Hamiltonians:           135.068   135.068   2.5% ||
  Communicate:                               5.749     5.749   0.1% |
  Poisson:                                   0.999     0.999   0.0% |
  XC 3D grid:                               85.984    85.984   1.6% ||
 Orthonormalize:                            16.427     0.003   0.0% |
  calc_s_matrix:                             2.784     2.784   0.1% |
  inverse-cholesky:                          0.417     0.417   0.0% |
  projections:                               8.973     8.973   0.2% |
  rotate_psi_s:                              4.249     4.249   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      28.608    28.608   0.5% |
-------------------------------------------------------------------
Total:                                              5356.203 100.0%

Memory usage: 917.55 MiB
Date: Mon Mar 27 05:00:25 2023
