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

User:   lacmarco@node029.cluster
Date:   Fri Mar 24 23:54:59 2023
Arch:   x86_64
Pid:    65096
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: -7870601.771367

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: 172.26 MiB
  Calculator: 459.91 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: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 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: 38
Number of atomic orbitals: 435
Number of bands in calculation: 348
Number of valence electrons: 573
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PPd                         
              Pd             Pd    Au          
              Pd      Pd     Au                
        Pd             Au             Pd       
                PPd             Pd             
           Pd             Pd                   
                   PAu    Pd                   
              Pd    Au       Pd    Pd          
              Pd      Au     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd                                  
                          Au                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074480    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     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    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 Au     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 23:57:41  -142.286013
iter:   2 23:58:28  -133.548279  -1.29  -1.20
iter:   3 23:59:08  -137.205655  -1.52  -1.26
iter:   4 23:59:47  -140.613640  -1.13  -1.25
iter:   5 00:00:32  -126.120025  -0.64  -1.28
iter:   6 00:01:16  -117.554777  -1.53  -1.65
iter:   7 00:02:00  -111.802210  -1.73  -1.77
iter:   8 00:02:46  -110.879727  -2.32  -1.82
iter:   9 00:03:33  -111.898990  -2.13  -1.90
iter:  10 00:04:12  -109.933722  -2.50  -1.94
iter:  11 00:05:00  -109.720460  -2.69  -2.09
iter:  12 00:05:46  -109.665854c -2.97  -2.16
iter:  13 00:06:23  -109.581116c -3.49  -2.19
iter:  14 00:07:07  -109.513058c -3.00  -2.24
iter:  15 00:07:51  -109.466717c -3.12  -2.31
iter:  16 00:08:36  -109.589221c -3.62  -2.49
iter:  17 00:09:27  -109.471663c -3.62  -2.42
iter:  18 00:10:09  -109.425348c -3.82  -2.60
iter:  19 00:10:49  -109.421520c -4.24  -2.87
iter:  20 00:11:34  -109.415619c -4.42  -2.99
iter:  21 00:12:15  -109.413502c -4.48  -3.18
iter:  22 00:13:15  -109.413126c -4.98  -3.45
iter:  23 00:14:10  -109.415866c -5.48  -3.55
iter:  24 00:14:54  -109.412920c -5.67  -3.45
iter:  25 00:15:34  -109.412607c -5.69  -3.71
iter:  26 00:16:12  -109.412985c -5.99  -3.80
iter:  27 00:16:52  -109.412766c -6.12  -3.87
iter:  28 00:17:31  -109.412761c -6.53  -3.99
iter:  29 00:18:15  -109.413256c -6.48  -4.14c
iter:  30 00:18:57  -109.412590c -6.66  -3.94
iter:  31 00:19:49  -109.412668c -6.95  -4.19c
iter:  32 00:20:40  -109.412795c -7.35  -4.42c
iter:  33 00:21:30  -109.412720c -7.60c -4.51c

Converged after 33 iterations.

Dipole moment: (1.153394, 0.776522, -0.032998) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -183.222286
Potential:      +18.745780
External:        +0.000000
XC:             +59.082548
Entropy (-ST):   -2.214664
Local:           -2.911429
--------------------------
Free energy:   -110.520053
Extrapolated:  -109.412720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.51221    1.45480
  0   285     -0.47694    1.30439
  0   286     -0.46682    1.25780
  0   287     -0.45124    1.18377

  1   284     -0.49220    1.37193
  1   285     -0.46425    1.24576
  1   286     -0.45453    1.19959
  1   287     -0.43601    1.10929


Fermi level: -0.41407

No gap

Forces in eV/Ang:
  0 Pd    0.20379    0.06237    0.56109
  1 Au    0.02548    0.00261   -0.03041
  2 Pd   -0.10936   -0.03570    0.08817
  3 Pd    0.11124    0.16829    0.09453
  4 Pd   -0.03982    0.00960   -0.24917
  5 Pd   -0.04704    0.04132   -0.34476
  6 Pd    0.01462    0.10266    0.09752
  7 Pd   -0.01537   -0.07457   -0.16978
  8 Pd   -0.12557    0.02001   -0.00042
  9 Pd   -0.08563    0.10564    0.17708
 10 Au   -0.06832    0.24119   -0.03211
 11 Pd   -0.19797   -0.03916    0.18817
 12 Pd    0.27595    0.10336   -0.38254
 13 Au   -0.02523   -0.32130   -0.16338
 14 Pd    0.08331   -0.10588   -0.15819
 15 Pd    0.04456   -0.02006   -0.06769
 16 Pd   -0.23910    0.01950    0.25595
 17 Pd   -0.05206    0.21989    0.12615
 18 Au   -0.06781    0.09849    0.78677
 19 Au    0.04470    0.05434    0.62476
 20 Pd    0.28310   -0.12695    0.01651
 21 Pd    0.21938   -0.20220   -0.00685
 22 Pd   -0.01194   -0.01795   -0.27843
 23 Pd   -0.24644    0.09775   -0.35803
 24 Pd    0.02592    0.08931    0.24752
 25 Pd   -0.08220   -0.16225    0.11147
 26 Au    0.06917   -0.07719   -0.41863
 27 Pd   -0.04468   -0.16779   -0.34814
 28 Pd    0.06617   -0.10509   -0.07040
 29 Pd   -0.09348    0.06814    0.15894
 30 Pd   -0.00157   -0.00365   -0.02276
 31 Pd    0.32428   -0.03044   -0.27384
 32 Pd    0.01428   -0.17434   -0.36164
 33 Pd    0.03198    0.02529   -0.04011
 34 Pd   -0.20556    0.09993    0.29919
 35 Au    0.12817    0.04175    0.51128
 36 Pd    0.15787   -0.01857   -0.07795
 37 Pd   -0.36395    0.01332   -0.45750

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300027    0.006237   10.125123    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077029    2.198472   10.065973    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576464    4.026484   10.897056    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803691    1.848672   10.897692    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275666    3.664646   11.682547    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480112    1.469606   11.672988    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973359    3.307584   12.536442    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175527    1.091649   12.509712    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677426    2.932950   13.345873    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886588    0.743301   13.363622    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.375400    2.588699   14.161928    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.567603    0.362452   14.183957    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.102075    2.208548   14.946111    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277125   -0.032130   14.968027    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800898    1.821255   15.787771    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591855    4.028049   15.796821    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.460906    1.467425   16.648410    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.274442    3.685675   16.635430    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.170283    1.108955   17.520718    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976366    3.302751   17.504516    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923461    0.720043   18.262917    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711922    2.910729   18.260581    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586205    0.364574   19.052647    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357587    2.574356   19.044688    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871905    4.405355   10.093766    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655925    6.578410   10.080161    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.389149    6.220547   10.846376    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.070012    5.845119   11.672650    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.773346    5.485020   12.519649    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.475467    5.135975   13.361808    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176908    4.762427   14.162863    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.696573    6.591591   14.956981    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870741    4.378989   14.948201    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385430    6.230796   15.799579    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.053925    5.871891   16.652734    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.779546    5.499705   17.493168    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.500603    5.127304   18.253470    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.140670    4.764124   19.034740    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 00:22:58  -113.132627  -1.46
iter:   2 00:23:38  -113.451304  -1.85  -1.96
iter:   3 00:24:21  -113.204341  -2.17  -1.97
iter:   4 00:25:07  -110.140164  -2.61  -1.95
iter:   5 00:25:48  -109.884432  -3.08  -2.32
iter:   6 00:26:34  -109.742290  -3.31  -2.48
iter:   7 00:27:24  -109.712862c -3.64  -2.63
iter:   8 00:28:09  -109.691811c -3.51  -2.77
iter:   9 00:28:56  -109.681224c -4.23  -2.91
iter:  10 00:29:41  -109.676945c -4.68  -3.00
iter:  11 00:30:12  -109.673679c -4.45  -3.11
iter:  12 00:30:56  -109.674797c -4.72  -3.28
iter:  13 00:31:47  -109.674167c -5.13  -3.39
iter:  14 00:32:28  -109.674901c -5.37  -3.49
iter:  15 00:33:07  -109.676375c -5.14  -3.61
iter:  16 00:33:43  -109.673788c -5.57  -3.48
iter:  17 00:34:15  -109.673563c -5.81  -3.63
iter:  18 00:34:49  -109.673490c -5.98  -3.89
iter:  19 00:35:22  -109.673413c -6.28  -4.04c
iter:  20 00:35:55  -109.673440c -6.45  -4.17c
iter:  21 00:36:27  -109.673319c -6.85  -4.23c
iter:  22 00:37:00  -109.673509c -7.07  -4.34c
iter:  23 00:37:33  -109.673382c -6.94  -4.27c
iter:  24 00:38:05  -109.673459c -7.08  -4.44c
iter:  25 00:38:37  -109.673434c -7.28  -4.52c
iter:  26 00:39:10  -109.673439c -7.49c -4.73c

Converged after 26 iterations.

Dipole moment: (0.660133, 1.728510, -0.148100) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -189.162104
Potential:      +23.944185
External:        +0.000000
XC:             +59.562628
Entropy (-ST):   -2.213179
Local:           -2.911560
--------------------------
Free energy:   -110.780029
Extrapolated:  -109.673439

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.51974    1.44943
  0   285     -0.48737    1.31140
  0   286     -0.47164    1.23875
  0   287     -0.45761    1.17160

  1   284     -0.50337    1.38175
  1   285     -0.47440    1.25172
  1   286     -0.46669    1.21529
  1   287     -0.44171    1.09355


Fermi level: -0.42295

No gap

Forces in eV/Ang:
  0 Pd    0.12070    0.03567    0.26224
  1 Au    0.10646    0.03755   -0.00859
  2 Pd    0.01139   -0.00089    0.05269
  3 Pd   -0.00420    0.03270    0.07614
  4 Pd   -0.05895    0.00369   -0.15190
  5 Pd   -0.04948    0.02482   -0.10480
  6 Pd   -0.08069    0.02118   -0.09307
  7 Pd   -0.06098    0.03586    0.06215
  8 Pd    0.03075   -0.05245   -0.02128
  9 Pd    0.03451   -0.02469   -0.12014
 10 Au    0.03499   -0.11933   -0.00450
 11 Pd    0.01397   -0.01359   -0.08258
 12 Pd   -0.07140   -0.03424    0.11763
 13 Au    0.03408    0.11147    0.11245
 14 Pd   -0.04443    0.07543    0.04324
 15 Pd   -0.09882    0.02823    0.04078
 16 Pd    0.09312   -0.02637   -0.12717
 17 Pd    0.09014   -0.08112   -0.15587
 18 Au    0.07838   -0.03999    0.19965
 19 Au    0.12184   -0.02060    0.21448
 20 Pd    0.09578   -0.06691   -0.05025
 21 Pd    0.00655   -0.02974   -0.02099
 22 Pd   -0.02087   -0.00208   -0.03826
 23 Pd   -0.19103    0.09236   -0.08414
 24 Pd    0.00466   -0.02519    0.10596
 25 Pd    0.07393   -0.04350    0.07903
 26 Au   -0.02014   -0.00202   -0.18544
 27 Pd   -0.16900   -0.07131   -0.12812
 28 Pd    0.04131    0.00832   -0.03109
 29 Pd    0.03678    0.04773   -0.10019
 30 Pd   -0.03628    0.00826   -0.02925
 31 Pd   -0.09871    0.02893    0.09689
 32 Pd    0.03628   -0.00125    0.17016
 33 Pd    0.02246   -0.04712   -0.05942
 34 Pd    0.15481    0.04724    0.02994
 35 Au    0.03655   -0.00538    0.13438
 36 Pd   -0.02566    0.03099   -0.04198
 37 Pd   -0.25090    0.04019   -0.13053

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.318360    0.011702   10.167543    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.089819    2.202844   10.064320    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575377    4.025601   10.905041    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805645    1.856116   10.908511    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268021    3.665280   11.659636    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473397    1.473364   11.653395    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964408    3.312266   12.527884    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168184    1.094137   12.513135    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678209    2.927362   13.343419    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888677    0.742777   13.353696    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.377924    2.580271   14.160708    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.564872    0.360033   14.178589    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.099915    2.206878   14.951248    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280488   -0.026359   14.977369    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797618    1.827603   15.789275    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581477    4.030853   15.800025    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.466368    1.464822   16.639405    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283659    3.681170   16.620284    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177803    1.106517   17.560890    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.991345    3.301575   17.542843    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.940666    0.709575   18.257505    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.717479    2.902883   18.258019    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583545    0.363941   19.042152    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.330240    2.587108   19.027179    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873008    4.404417   10.111362    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662619    6.569859   10.091683    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.388350    6.218625   10.815900    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.049615    5.833250   11.650305    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.779543    5.483675   12.514535    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477646    5.142952   13.353777    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172705    4.763296   14.159004    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.692334    6.594248   14.962116    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875222    4.375028   14.959832    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388711    6.225936   15.791873    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.067211    5.879507   16.662726    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.786553    5.500001   17.519806    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.501112    5.130458   18.246939    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.103870    4.769033   19.009723    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 00:40:00  -110.695764  -2.07
iter:   2 00:40:32  -115.178164  -2.09  -2.22
iter:   3 00:41:04  -110.574205  -2.43  -1.89
iter:   4 00:41:37  -109.815339  -3.11  -2.30
iter:   5 00:42:09  -109.780951  -3.55  -2.81
iter:   6 00:42:42  -109.771037c -4.16  -2.88
iter:   7 00:43:14  -109.760278c -4.47  -3.03
iter:   8 00:43:50  -109.758389c -4.42  -3.20
iter:   9 00:44:23  -109.757893c -4.98  -3.38
iter:  10 00:44:51  -109.757207c -5.10  -3.50
iter:  11 00:45:19  -109.762045c -5.25  -3.60
iter:  12 00:45:46  -109.757130c -5.47  -3.39
iter:  13 00:46:12  -109.757258c -5.87  -3.78
iter:  14 00:46:38  -109.757020c -5.94  -3.77
iter:  15 00:47:05  -109.756921c -6.03  -4.03c
iter:  16 00:47:31  -109.756906c -6.35  -4.19c
iter:  17 00:47:58  -109.757022c -6.77  -4.27c
iter:  18 00:48:25  -109.756837c -7.03  -4.27c
iter:  19 00:48:52  -109.756980c -6.99  -4.29c
iter:  20 00:49:19  -109.757012c -7.17  -4.45c
iter:  21 00:49:48  -109.756980c -7.35  -4.51c
iter:  22 00:50:17  -109.756980c -7.57c -4.67c

Converged after 22 iterations.

Dipole moment: (0.502682, 1.039387, -0.069181) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -189.209341
Potential:      +23.876403
External:        +0.000000
XC:             +59.567970
Entropy (-ST):   -2.204722
Local:           -2.889650
--------------------------
Free energy:   -110.859341
Extrapolated:  -109.756980

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.52869    1.45349
  0   285     -0.49604    1.31475
  0   286     -0.47874    1.23487
  0   287     -0.46087    1.14888

  1   284     -0.51082    1.37972
  1   285     -0.48127    1.24677
  1   286     -0.47512    1.21769
  1   287     -0.44798    1.08533


Fermi level: -0.43087

No gap

Forces in eV/Ang:
  0 Pd    0.09118    0.01914    0.05964
  1 Au    0.07623   -0.00816   -0.00575
  2 Pd    0.03787    0.00049   -0.00131
  3 Pd   -0.02075   -0.01004    0.01181
  4 Pd   -0.05654   -0.03392   -0.07528
  5 Pd   -0.02437    0.00747   -0.01672
  6 Pd   -0.06367    0.00864    0.05700
  7 Pd   -0.00975    0.04630    0.12826
  8 Pd    0.02424    0.00098    0.03786
  9 Pd    0.00779   -0.00500   -0.02990
 10 Au   -0.02642   -0.01374   -0.07316
 11 Pd    0.03308   -0.00838   -0.11842
 12 Pd   -0.01645   -0.01085    0.12746
 13 Au    0.02502   -0.00979    0.04222
 14 Pd   -0.03785    0.00922    0.00809
 15 Pd   -0.00872    0.01411   -0.01818
 16 Pd    0.07789   -0.03209   -0.12623
 17 Pd    0.09607   -0.09639   -0.12843
 18 Au    0.07647    0.02603    0.10929
 19 Au    0.01179   -0.01170    0.10588
 20 Pd    0.01583   -0.02584   -0.03359
 21 Pd   -0.04276    0.00205   -0.01836
 22 Pd    0.00773    0.01759   -0.01991
 23 Pd   -0.09108    0.05326   -0.03609
 24 Pd    0.02282   -0.02151    0.01018
 25 Pd    0.06141    0.02125    0.01515
 26 Au   -0.01053    0.00854   -0.11835
 27 Pd   -0.11190   -0.00472    0.06301
 28 Pd   -0.06536    0.03952    0.09988
 29 Pd    0.03190   -0.01494   -0.06102
 30 Pd    0.03218    0.01237   -0.04459
 31 Pd   -0.08051    0.01987    0.06768
 32 Pd   -0.03670    0.03437    0.11019
 33 Pd    0.03701   -0.03879   -0.07246
 34 Pd    0.13770   -0.02546   -0.02805
 35 Au    0.00405   -0.00523    0.07969
 36 Pd   -0.07468    0.01682   -0.06223
 37 Pd   -0.12311    0.01493   -0.03877

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.345880    0.018548   10.206657    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.109215    2.203474   10.062060    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579555    4.024677   10.909946    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804845    1.860629   10.917076    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254118    3.659886   11.632002    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465341    1.477063   11.635744    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949606    3.317628   12.535464    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162898    1.101986   12.533922    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680615    2.925325   13.348820    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889520    0.743468   13.347024    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373362    2.578153   14.146998    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.565974    0.356823   14.158925    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.100774    2.205999   14.969071    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.285904   -0.030865   14.986131    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791013    1.830289   15.788672    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576002    4.034222   15.797203    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478227    1.458436   16.617886    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303533    3.666233   16.593389    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.193259    1.111563   17.611362    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.000957    3.299943   17.589140    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.956030    0.698201   18.249531    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.716360    2.896235   18.253572    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583464    0.366381   19.029221    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.297909    2.603754   19.006914    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877883    4.401796   10.125327    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674859    6.566876   10.101432    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.387343    6.217912   10.774523    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020280    5.824186   11.645084    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.772221    5.488093   12.528227    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.482552    5.144710   13.342297    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176310    4.765761   14.149176    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.682025    6.598367   14.971478    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.871179    4.376191   14.977990    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397127    6.217465   15.775194    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093511    5.880281   16.667515    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.792614    5.499943   17.554341    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491149    5.134478   18.231917    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.059720    4.774069   18.983889    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 00:51:03  -110.033034  -1.96
iter:   2 00:51:36  -110.903158  -2.70  -2.53
iter:   3 00:52:06  -110.041253  -2.98  -2.19
iter:   4 00:52:40  -109.834409  -3.65  -2.52
iter:   5 00:53:16  -109.825292c -4.06  -2.93
iter:   6 00:53:46  -109.822962c -4.14  -3.03
iter:   7 00:54:19  -109.820503c -4.29  -3.12
iter:   8 00:54:54  -109.819100c -4.66  -3.30
iter:   9 00:55:22  -109.819011c -4.97  -3.41
iter:  10 00:55:52  -109.817703c -5.02  -3.52
iter:  11 00:56:30  -109.817634c -5.23  -3.56
iter:  12 00:57:01  -109.817303c -5.66  -3.77
iter:  13 00:57:27  -109.817072c -5.73  -3.86
iter:  14 00:57:53  -109.817103c -5.96  -3.99
iter:  15 00:58:24  -109.816953c -6.27  -4.07c
iter:  16 00:58:54  -109.817131c -6.59  -4.12c
iter:  17 00:59:30  -109.817066c -6.72  -4.13c
iter:  18 01:00:00  -109.817171c -6.74  -4.21c
iter:  19 01:00:39  -109.817159c -6.97  -4.30c
iter:  20 01:01:36  -109.817130c -7.15  -4.34c
iter:  21 01:02:24  -109.817147c -7.17  -4.38c
iter:  22 01:03:08  -109.817073c -7.31  -4.47c
iter:  23 01:03:48  -109.817122c -7.27  -4.46c
iter:  24 01:04:24  -109.817082c -7.63c -4.65c

Converged after 24 iterations.

Dipole moment: (0.615647, 0.702404, -0.032686) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -189.206242
Potential:      +23.761147
External:        +0.000000
XC:             +59.591515
Entropy (-ST):   -2.189796
Local:           -2.868604
--------------------------
Free energy:   -110.911980
Extrapolated:  -109.817082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54257    1.46391
  0   285     -0.50748    1.31567
  0   286     -0.48789    1.22499
  0   287     -0.46687    1.12315

  1   284     -0.52030    1.37218
  1   285     -0.49190    1.24393
  1   286     -0.48599    1.21594
  1   287     -0.45843    1.08141


Fermi level: -0.44211

No gap

Forces in eV/Ang:
  0 Pd    0.03324   -0.00833   -0.04543
  1 Au    0.02083   -0.02498    0.03626
  2 Pd   -0.01850    0.02889   -0.01364
  3 Pd   -0.01560   -0.00223   -0.00209
  4 Pd    0.00261   -0.04565   -0.03013
  5 Pd    0.01164   -0.03329    0.02002
  6 Pd   -0.00135   -0.02026    0.06459
  7 Pd    0.03731    0.02787    0.07557
  8 Pd   -0.04551    0.05251    0.02538
  9 Pd    0.00433   -0.01577    0.03607
 10 Au    0.00213    0.02376   -0.05441
 11 Pd    0.00642    0.00574   -0.09261
 12 Pd   -0.01057   -0.01938    0.08797
 13 Au   -0.01943    0.04424    0.03273
 14 Pd    0.01855   -0.03287   -0.00290
 15 Pd    0.02987    0.00523   -0.01859
 16 Pd    0.03167   -0.02178   -0.06326
 17 Pd    0.02213   -0.03632   -0.03764
 18 Au   -0.00638    0.02068    0.01992
 19 Au   -0.04389    0.02994    0.01772
 20 Pd   -0.02255   -0.00059   -0.01571
 21 Pd   -0.05990    0.00792   -0.05022
 22 Pd    0.03985    0.01126   -0.04839
 23 Pd    0.01715    0.00675   -0.01382
 24 Pd    0.02444    0.02343    0.01430
 25 Pd    0.00159    0.03257    0.01598
 26 Au    0.00712   -0.00381   -0.03276
 27 Pd    0.00457    0.03425    0.07452
 28 Pd   -0.04671   -0.00282    0.04983
 29 Pd   -0.00270    0.01191   -0.05143
 30 Pd    0.00062   -0.02060   -0.02767
 31 Pd   -0.00390   -0.02132    0.05648
 32 Pd   -0.01527   -0.00359    0.09930
 33 Pd    0.04760   -0.01188   -0.04839
 34 Pd    0.04592   -0.03362   -0.01577
 35 Au   -0.04481   -0.00467    0.00683
 36 Pd   -0.06033   -0.00867   -0.08899
 37 Pd    0.01188    0.00289    0.02219

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.358898    0.019798   10.216308    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.117748    2.201035   10.065999    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577537    4.028026   10.910580    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803232    1.862778   10.920378    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250463    3.653025   11.618549    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464128    1.474143   11.631035    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945191    3.317016   12.544245    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165539    1.107343   12.547917    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674992    2.930931   13.352791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890364    0.741729   13.349297    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.372973    2.580103   14.136988    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566123    0.356473   14.142679    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.099901    2.203302   14.983849    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.284897   -0.025881   14.993144    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791827    1.827271   15.788029    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577316    4.035945   15.794570    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484925    1.454004   16.604691    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311589    3.658433   16.581209    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.196448    1.115096   17.631917    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.999558    3.303461   17.607917    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.959445    0.693979   18.245136    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709750    2.894265   18.245769    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588184    0.368178   19.018115    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.288998    2.610090   18.997591    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882243    4.404397   10.133229    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678292    6.568810   10.107462    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.388115    6.216795   10.756466    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011881    5.824624   11.649448    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.765842    5.488128   12.536412    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483270    5.147843   13.332516    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176441    4.763692   14.143011    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.679631    6.596740   14.980775    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869134    4.374920   14.995360    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.405537    6.213578   15.764364    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.106170    5.877485   16.668668    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.789371    5.499472   17.567324    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481827    5.134579   18.216227    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.046071    4.776219   18.976753    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 01:05:21  -109.899800  -2.52
iter:   2 01:06:00  -110.135280  -3.22  -2.78
iter:   3 01:06:37  -109.923051c -3.56  -2.46
iter:   4 01:07:16  -109.850027c -4.02  -2.69
iter:   5 01:07:57  -109.839396c -4.54  -3.08
iter:   6 01:08:34  -109.837956c -4.76  -3.29
iter:   7 01:09:11  -109.837112c -4.86  -3.41
iter:   8 01:09:54  -109.837416c -5.25  -3.57
iter:   9 01:10:36  -109.836790c -5.49  -3.64
iter:  10 01:11:21  -109.837039c -5.39  -3.68
iter:  11 01:12:04  -109.836397c -5.96  -3.91
iter:  12 01:12:40  -109.836526c -6.15  -3.96
iter:  13 01:13:19  -109.836377c -6.23  -4.11c
iter:  14 01:13:54  -109.836300c -6.38  -4.28c
iter:  15 01:14:38  -109.836445c -6.76  -4.39c
iter:  16 01:15:19  -109.836278c -7.06  -4.27c
iter:  17 01:16:00  -109.836316c -7.34  -4.49c
iter:  18 01:16:45  -109.836313c -7.21  -4.55c
iter:  19 01:17:24  -109.836368c -7.55c -4.68c

Converged after 19 iterations.

Dipole moment: (0.652797, 0.333087, 0.010470) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -188.881567
Potential:      +23.467063
External:        +0.000000
XC:             +59.524493
Entropy (-ST):   -2.182263
Local:           -2.855225
--------------------------
Free energy:   -110.927499
Extrapolated:  -109.836368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54822    1.46940
  0   285     -0.51062    1.31067
  0   286     -0.49130    1.22097
  0   287     -0.46924    1.11390

  1   284     -0.52303    1.36562
  1   285     -0.49600    1.24324
  1   286     -0.48955    1.21267
  1   287     -0.46394    1.08766


Fermi level: -0.44636

No gap

Forces in eV/Ang:
  0 Pd    0.00085   -0.00899   -0.03897
  1 Au    0.00740   -0.01034    0.03238
  2 Pd   -0.01290    0.00396   -0.01358
  3 Pd    0.00569    0.00211   -0.00042
  4 Pd    0.01442   -0.01912   -0.02152
  5 Pd    0.01128   -0.00851    0.01079
  6 Pd    0.01285   -0.01258    0.05044
  7 Pd    0.03555   -0.00966    0.01427
  8 Pd   -0.02522    0.03722    0.01158
  9 Pd   -0.00992   -0.00703    0.04862
 10 Au   -0.02268    0.04012   -0.04060
 11 Pd    0.00227    0.02161   -0.04287
 12 Pd    0.02137   -0.02140    0.04775
 13 Au   -0.00720   -0.00956    0.01726
 14 Pd    0.02298   -0.03507   -0.00651
 15 Pd    0.03709   -0.00967   -0.03300
 16 Pd   -0.00801    0.00867   -0.01515
 17 Pd   -0.01560    0.01130    0.01816
 18 Au   -0.01447    0.00750    0.00329
 19 Au   -0.05077   -0.00915    0.00640
 20 Pd   -0.02734    0.01884    0.00189
 21 Pd   -0.02262   -0.00830   -0.03647
 22 Pd    0.02633    0.00416   -0.04733
 23 Pd    0.02145    0.00382   -0.01071
 24 Pd    0.00061    0.01410    0.01379
 25 Pd   -0.00629    0.02775    0.01525
 26 Au    0.01323   -0.01777   -0.01593
 27 Pd    0.05176    0.02175    0.04323
 28 Pd   -0.04113    0.00740    0.05431
 29 Pd   -0.00852    0.00154   -0.02665
 30 Pd    0.01726   -0.00688   -0.01193
 31 Pd    0.00478   -0.02652    0.01913
 32 Pd   -0.02407   -0.00071    0.03553
 33 Pd    0.03859    0.00254   -0.03600
 34 Pd   -0.02215   -0.01662   -0.01225
 35 Au   -0.04063    0.01595    0.00262
 36 Pd   -0.00009   -0.01579   -0.05682
 37 Pd    0.01584    0.00598    0.02988

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.366111    0.019531   10.218496    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.123924    2.199091   10.072279    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575031    4.029772   10.909565    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803524    1.864506   10.922796    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250232    3.647516   11.607482    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464550    1.472241   11.629007    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944142    3.315304   12.554220    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171060    1.108389   12.556441    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.669495    2.937976   13.355861    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889567    0.739733   13.355964    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.369600    2.585484   14.126638    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566678    0.359455   14.128626    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.102100    2.198535   14.998510    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.284022   -0.024347   15.000049    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794960    1.821772   15.787298    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582108    4.035504   15.788917    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487538    1.453278   16.595427    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313740    3.656022   16.576939    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.196776    1.117141   17.644113    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.993052    3.302950   17.620004    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.958205    0.694169   18.242982    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704020    2.891594   18.236881    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593684    0.369496   19.005782    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.285611    2.614689   18.990770    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884078    4.407142   10.140117    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679836    6.573103   10.113379    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.390187    6.213532   10.743751    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.013904    5.826895   11.655726    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757531    5.489501   12.547744    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.482791    5.149919   13.323255    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178798    4.762066   14.138287    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.678020    6.592503   14.988536    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865027    4.374309   15.009752    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.415112    6.211736   15.753604    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.109919    5.874603   16.667810    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.782568    5.501754   17.575306    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477970    5.132665   18.200761    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.038940    4.778614   18.976247    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 01:18:22  -109.970282  -2.67
iter:   2 01:18:59  -111.396492  -2.89  -2.64
iter:   3 01:19:38  -109.886317  -3.20  -2.11
iter:   4 01:20:15  -109.861127  -4.14  -2.86
iter:   5 01:20:56  -109.850688c -4.73  -3.11
iter:   6 01:21:43  -109.848864c -4.88  -3.31
iter:   7 01:22:27  -109.848221c -4.99  -3.46
iter:   8 01:23:16  -109.848377c -5.37  -3.61
iter:   9 01:24:10  -109.847925c -5.68  -3.72
iter:  10 01:24:55  -109.848122c -5.61  -3.85
iter:  11 01:25:36  -109.847650c -6.08  -4.00c
iter:  12 01:26:13  -109.847806c -6.26  -4.05c
iter:  13 01:26:52  -109.847763c -6.52  -4.22c
iter:  14 01:27:30  -109.847616c -6.52  -4.31c
iter:  15 01:28:10  -109.847677c -6.96  -4.43c
iter:  16 01:28:50  -109.847634c -7.18  -4.47c
iter:  17 01:29:32  -109.847659c -7.47c -4.57c

Converged after 17 iterations.

Dipole moment: (0.754974, 0.195419, 0.027723) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -188.153243
Potential:      +22.833610
External:        +0.000000
XC:             +59.415201
Entropy (-ST):   -2.177519
Local:           -2.854467
--------------------------
Free energy:   -110.936418
Extrapolated:  -109.847659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54993    1.47422
  0   285     -0.50962    1.30403
  0   286     -0.49167    1.22049
  0   287     -0.46888    1.10982

  1   284     -0.52212    1.35961
  1   285     -0.49642    1.24300
  1   286     -0.48979    1.21153
  1   287     -0.46577    1.09442


Fermi level: -0.44683

No gap

Forces in eV/Ang:
  0 Pd   -0.01770   -0.00362   -0.01447
  1 Au   -0.00141    0.00327    0.01970
  2 Pd   -0.00885    0.00392    0.00170
  3 Pd    0.01646   -0.00547    0.02008
  4 Pd    0.02254    0.01230   -0.00617
  5 Pd    0.00964   -0.00328   -0.00237
  6 Pd    0.01297   -0.01158    0.02666
  7 Pd    0.00314   -0.01034   -0.00455
  8 Pd   -0.01634    0.01246   -0.00293
  9 Pd    0.00298   -0.00491    0.02227
 10 Au    0.01987    0.01313   -0.00946
 11 Pd    0.00220    0.01064   -0.01077
 12 Pd    0.00032   -0.00727    0.00532
 13 Au   -0.01093    0.00505    0.00046
 14 Pd    0.01142   -0.01276   -0.00535
 15 Pd    0.00014    0.00507   -0.01842
 16 Pd   -0.00868    0.02570   -0.00202
 17 Pd   -0.02115    0.02167    0.01262
 18 Au   -0.03729   -0.01006   -0.01409
 19 Au   -0.02231   -0.00053   -0.00706
 20 Pd   -0.00118   -0.00817    0.00006
 21 Pd    0.00509    0.00530   -0.03185
 22 Pd    0.00146   -0.00439   -0.03687
 23 Pd    0.00425    0.00069   -0.00611
 24 Pd   -0.00838    0.00774    0.02002
 25 Pd   -0.00006    0.00389    0.02789
 26 Au    0.02118   -0.01205    0.00793
 27 Pd    0.03537    0.00970    0.00553
 28 Pd   -0.00081   -0.00489    0.02034
 29 Pd    0.00158    0.01232   -0.01494
 30 Pd    0.00135   -0.01207   -0.00369
 31 Pd    0.02092   -0.03062    0.01154
 32 Pd   -0.00439   -0.02042    0.01292
 33 Pd   -0.00330    0.01289   -0.02302
 34 Pd   -0.04753   -0.00856    0.00452
 35 Au   -0.00938   -0.01118   -0.00625
 36 Pd    0.01092    0.00084   -0.04094
 37 Pd    0.01199    0.01480    0.02028

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.940    16.940   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     71.396    71.396   1.3% ||
Hamiltonian:                                13.744     0.081   0.0% |
 Atomic:                                     1.638     0.608   0.0% |
  XC Correction:                             1.030     1.030   0.0% |
 Calculate atomic Hamiltonians:              6.471     6.471   0.1% |
 Communicate:                                0.216     0.216   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.058     0.058   0.0% |
 XC 3D grid:                                 5.281     5.281   0.1% |
LCAO initialization:                        83.718     0.553   0.0% |
 LCAO eigensolver:                          10.194     0.003   0.0% |
  Calculate projections:                     0.045     0.045   0.0% |
  DenseAtomicCorrection:                     0.027     0.027   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.790     0.790   0.0% |
  Potential matrix:                          9.189     9.189   0.2% |
  Sum over cells:                            0.130     0.130   0.0% |
 LCAO to grid:                              71.168    71.168   1.3% ||
 Set positions (LCAO WFS):                   1.802     0.485   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.911     0.911   0.0% |
  ST tci:                                    0.293     0.293   0.0% |
  mktci:                                     0.111     0.111   0.0% |
PWDescriptor:                                0.635     0.635   0.0% |
Redistribute:                                0.373     0.373   0.0% |
SCF-cycle:                                5462.622   297.067   5.2% |-|
 Davidson:                                4442.937   853.044  15.0% |-----|
  Apply H:                                 445.108   434.381   7.6% |--|
   HMM T:                                   10.727    10.727   0.2% |
  Subspace diag:                           797.683     0.040   0.0% |
   calc_h_matrix:                          595.453   136.051   2.4% ||
    Apply H:                               459.401   447.749   7.9% |--|
     HMM T:                                 11.652    11.652   0.2% |
   diagonalize:                             13.283    13.283   0.2% |
   rotate_psi:                             188.907   188.907   3.3% ||
  calc. matrices:                         1678.217   783.663  13.8% |-----|
   Apply H:                                894.553   872.911  15.4% |-----|
    HMM T:                                  21.642    21.642   0.4% |
  diagonalize:                             317.726   317.726   5.6% |-|
  rotate_psi:                              351.159   351.159   6.2% |-|
 Density:                                  435.153     0.007   0.0% |
  Atomic density matrices:                   1.772     1.772   0.0% |
  Mix:                                     172.818   172.818   3.0% ||
  Multipole moments:                         0.095     0.095   0.0% |
  Pseudo density:                          260.461   260.454   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              269.374     1.552   0.0% |
  Atomic:                                   38.182    17.288   0.3% |
   XC Correction:                           20.894    20.894   0.4% |
  Calculate atomic Hamiltonians:           128.667   128.667   2.3% ||
  Communicate:                               2.376     2.376   0.0% |
  Poisson:                                   0.949     0.949   0.0% |
  XC 3D grid:                               97.647    97.647   1.7% ||
 Orthonormalize:                            18.091     0.003   0.0% |
  calc_s_matrix:                             3.283     3.283   0.1% |
  inverse-cholesky:                          0.350     0.350   0.0% |
  projections:                               9.896     9.896   0.2% |
  rotate_psi_s:                              4.559     4.559   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      36.124    36.124   0.6% |
-------------------------------------------------------------------
Total:                                              5685.554 100.0%

Memory usage: 899.48 MiB
Date: Sat Mar 25 01:29:45 2023
