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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 05:45:04 2023
Arch:   x86_64
Pid:    92364
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 173.48 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Au          
              Pd      Pd     Pd                
        Pd             Au             Pd       
                PPd             Pd             
           Au             Pd                   
                   Pd     Au                   
             Pd     Au             Pd          
              Pd      Au    PPd                
        Pd             Pd             Pd       
                PPd    Pd       Au             
           Pd                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 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 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 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 Au    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:46:43  -145.589224
iter:   2 05:47:14  -135.678984  -1.30  -1.20
iter:   3 05:47:45  -132.779025  -1.53  -1.27
iter:   4 05:48:15  -171.548025  -0.74  -1.30
iter:   5 05:48:45  -127.131250  -0.80  -1.24
iter:   6 05:49:15  -117.367796  -1.73  -1.71
iter:   7 05:49:45  -114.451268  -2.10  -1.79
iter:   8 05:50:15  -115.179000  -1.85  -1.85
iter:   9 05:50:45  -112.684451  -2.79  -1.86
iter:  10 05:51:16  -112.782389  -2.65  -1.99
iter:  11 05:51:46  -112.717820c -2.56  -2.07
iter:  12 05:52:16  -112.538315c -3.27  -2.17
iter:  13 05:52:45  -112.366382  -3.31  -2.21
iter:  14 05:53:16  -112.240809  -3.09  -2.33
iter:  15 05:53:46  -112.158964c -3.10  -2.53
iter:  16 05:54:16  -112.150038c -3.96  -2.78
iter:  17 05:54:47  -112.142068c -4.10  -2.85
iter:  18 05:55:16  -112.146425c -4.24  -2.97
iter:  19 05:55:47  -112.175816c -4.27  -2.94
iter:  20 05:56:17  -112.133912c -4.40  -2.79
iter:  21 05:56:47  -112.133292c -5.11  -3.29
iter:  22 05:57:18  -112.133516c -5.04  -3.37
iter:  23 05:57:47  -112.133722c -5.56  -3.52
iter:  24 05:58:18  -112.133646c -5.81  -3.62
iter:  25 05:58:48  -112.133525c -5.92  -3.72
iter:  26 05:59:18  -112.134107c -5.93  -3.81
iter:  27 05:59:48  -112.133500c -5.99  -3.55
iter:  28 06:00:18  -112.133107c -6.30  -3.85
iter:  29 06:00:48  -112.133049c -6.50  -4.10c
iter:  30 06:01:18  -112.133100c -6.95  -4.26c
iter:  31 06:01:48  -112.133151c -7.14  -4.31c
iter:  32 06:02:19  -112.133405c -6.95  -4.38c
iter:  33 06:02:49  -112.133204c -7.42c -4.18c

Converged after 33 iterations.

Dipole moment: (1.270761, 0.484807, 0.044862) |e|*Ang

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

Kinetic:       -186.935887
Potential:      +21.764835
External:        +0.000000
XC:             +56.915205
Entropy (-ST):   -2.177144
Local:           -2.788786
--------------------------
Free energy:   -113.221776
Extrapolated:  -112.133204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38380    1.36536
  0   291     -0.37634    1.33264
  0   292     -0.34770    1.19983
  0   293     -0.31001    1.01411

  1   290     -0.37203    1.31331
  1   291     -0.35356    1.22781
  1   292     -0.33138    1.12041
  1   293     -0.29865    0.95738


Fermi level: -0.30718

No gap

Forces in eV/Ang:
  0 Au    0.07151    0.14761    0.12095
  1 Pd    0.07271    0.00507    0.36659
  2 Pd    0.09568   -0.05460    0.14022
  3 Pd   -0.01709    0.06636    0.10546
  4 Pd   -0.02759   -0.10941   -0.15189
  5 Pd   -0.06039    0.19685   -0.20314
  6 Pd   -0.09278    0.00956   -0.06952
  7 Pd   -0.02460    0.15309   -0.18101
  8 Pd    0.12684    0.04090   -0.09927
  9 Pd   -0.02496   -0.05789   -0.11750
 10 Pd   -0.19607    0.21144   -0.04730
 11 Pd    0.02364    0.02023    0.08275
 12 Au   -0.01481    0.28123   -0.29603
 13 Au   -0.23935   -0.30071   -0.24594
 14 Au    0.23574   -0.03536    0.07558
 15 Pd    0.19217    0.04631   -0.13377
 16 Pd   -0.11775    0.09721    0.07666
 17 Pd   -0.07671    0.22967    0.11346
 18 Au    0.08192    0.37221    0.83196
 19 Pd    0.00544    0.16432    0.45071
 20 Pd    0.27639   -0.00177    0.16204
 21 Pd    0.08811   -0.11035    0.07787
 22 Pd    0.02874   -0.01157   -0.09241
 23 Pd   -0.09567    0.08127   -0.17475
 24 Au   -0.05347   -0.25829   -0.22988
 25 Pd    0.09818    0.06877    0.05768
 26 Au    0.02343   -0.06980   -0.40890
 27 Pd   -0.22183   -0.14823   -0.13532
 28 Pd    0.14231   -0.04944    0.14237
 29 Pd   -0.01715   -0.11875    0.19299
 30 Pd   -0.13688    0.05050    0.01503
 31 Pd    0.28861   -0.31796   -0.19945
 32 Pd    0.03402    0.03435   -0.24861
 33 Pd    0.06135   -0.17163    0.00148
 34 Pd   -0.24477   -0.15868    0.19478
 35 Au    0.12352   -0.17204    0.72465
 36 Pd    0.16255   -0.10745   -0.05143
 37 Pd   -0.17374    0.03824   -0.44673
 38 Pd   -0.40121   -0.05393   -0.36044

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.286800    0.014761   10.081109    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081752    2.198719   10.105673    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596968    4.024595   10.902261    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790858    1.838479   10.898785    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276890    3.652745   11.692276    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478777    1.485159   11.687151    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962619    3.298274   12.519738    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174605    1.114415   12.508588    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702668    2.935039   13.335988    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892655    0.726948   13.334165    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362626    2.585725   14.160410    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589764    0.368392   14.173415    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.073000    2.226335   14.954762    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.255714   -0.030071   14.959771    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.816142    1.828308   15.811149    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606617    4.034686   15.790213    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.473041    1.475196   16.630482    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.271978    3.686653   16.634162    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.185257    1.136327   17.525237    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972442    3.313750   17.487112    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.922790    0.732560   18.277470    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698795    2.919915   18.269053    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590274    0.365212   19.071251    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372665    2.572707   19.063017    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.863967    4.370595   10.046026    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673964    6.601513   10.074782    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.384576    6.221287   10.847350    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.052298    5.847075   11.693933    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.780961    5.490586   12.540927    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483101    5.117287   13.365214    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163378    4.767843   14.166643    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.693008    6.562840   14.964420    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872716    4.399859   14.959505    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388367    6.211104   15.803739    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.050004    5.846031   16.642294    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.779082    5.478326   17.514507    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.501071    5.118416   18.256123    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159691    4.766616   19.035818    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.931777    6.955611   19.044447    ( 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 06:04:03  -116.613741  -1.46
iter:   2 06:04:45  -123.325680  -1.67  -1.92
iter:   3 06:05:18  -115.908140  -1.89  -1.75
iter:   4 06:05:49  -112.807085  -2.66  -1.96
iter:   5 06:06:19  -112.748645  -2.83  -2.41
iter:   6 06:06:50  -112.437346  -3.36  -2.34
iter:   7 06:07:20  -112.410089  -3.50  -2.70
iter:   8 06:07:52  -112.384582c -3.76  -2.73
iter:   9 06:08:23  -112.385986c -4.24  -2.92
iter:  10 06:08:58  -112.375687c -4.64  -2.92
iter:  11 06:09:38  -112.372721c -4.61  -3.09
iter:  12 06:10:18  -112.373298c -4.60  -3.21
iter:  13 06:10:59  -112.372628c -5.09  -3.32
iter:  14 06:11:39  -112.372432c -5.48  -3.45
iter:  15 06:12:20  -112.371883c -5.04  -3.56
iter:  16 06:13:01  -112.372442c -5.39  -3.70
iter:  17 06:13:42  -112.371457c -5.85  -3.50
iter:  18 06:14:23  -112.371289c -6.02  -3.80
iter:  19 06:15:04  -112.371128c -6.04  -3.92
iter:  20 06:15:46  -112.371134c -6.34  -4.10c
iter:  21 06:16:28  -112.371069c -6.76  -4.17c
iter:  22 06:17:09  -112.371101c -6.93  -4.27c
iter:  23 06:17:49  -112.371087c -6.98  -4.28c
iter:  24 06:18:26  -112.371247c -7.08  -4.43c
iter:  25 06:19:03  -112.371163c -6.99  -4.25c
iter:  26 06:19:41  -112.371185c -7.46c -4.58c

Converged after 26 iterations.

Dipole moment: (-0.155517, 1.068629, -0.027387) |e|*Ang

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

Kinetic:       -190.835039
Potential:      +24.979699
External:        +0.000000
XC:             +57.379749
Entropy (-ST):   -2.179419
Local:           -2.805885
--------------------------
Free energy:   -113.460895
Extrapolated:  -112.371185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39540    1.38176
  0   291     -0.37875    1.30845
  0   292     -0.35550    1.19988
  0   293     -0.32041    1.02714

  1   290     -0.37693    1.30023
  1   291     -0.35825    1.21302
  1   292     -0.33769    1.11307
  1   293     -0.30304    0.94036


Fermi level: -0.31498

No gap

Forces in eV/Ang:
  0 Au    0.06132    0.03199    0.08342
  1 Pd    0.05322   -0.00397    0.14291
  2 Pd    0.01873    0.04551    0.03775
  3 Pd    0.03030    0.01971    0.05712
  4 Pd   -0.06772    0.01179   -0.10340
  5 Pd   -0.04868    0.02069   -0.11258
  6 Pd    0.01627    0.10508   -0.04952
  7 Pd   -0.10869   -0.01588    0.06676
  8 Pd   -0.02383   -0.06010   -0.01167
  9 Pd    0.05895   -0.02475   -0.01054
 10 Pd    0.00552   -0.04306    0.00970
 11 Pd   -0.06586   -0.00536   -0.11634
 12 Au   -0.08197   -0.13332    0.21036
 13 Au    0.10807    0.16166    0.16132
 14 Au   -0.12061    0.05299    0.00744
 15 Pd   -0.05587    0.01105    0.05657
 16 Pd    0.16381   -0.02576   -0.02334
 17 Pd    0.03207   -0.10261   -0.09797
 18 Au    0.25874    0.03910    0.02130
 19 Pd    0.10178    0.00325    0.14573
 20 Pd    0.11238   -0.05739    0.03114
 21 Pd    0.03724   -0.04073    0.07433
 22 Pd   -0.05966    0.04006   -0.02792
 23 Pd   -0.15029    0.10948    0.01270
 24 Au    0.03543   -0.00876   -0.10494
 25 Pd    0.00957   -0.06768    0.03724
 26 Au    0.03694   -0.03887   -0.18302
 27 Pd   -0.10557   -0.07803   -0.18795
 28 Pd   -0.00658   -0.02273   -0.12657
 29 Pd    0.11816    0.04047   -0.11183
 30 Pd   -0.11068    0.00500   -0.04183
 31 Pd   -0.10118    0.09132    0.14380
 32 Pd    0.06653    0.00920    0.11589
 33 Pd    0.02567   -0.00133   -0.00852
 34 Pd    0.13908    0.02736   -0.14092
 35 Au    0.07444    0.00641    0.26381
 36 Pd    0.00864   -0.02773    0.00427
 37 Pd   -0.13103    0.00233   -0.11673
 38 Pd   -0.33572   -0.07304   -0.07470

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.295301    0.022011   10.093277    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089401    2.198417   10.130588    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601449    4.028156   10.909950    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793721    1.842318   10.907695    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268814    3.651236   11.677143    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471936    1.492437   11.669710    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962023    3.309957   12.512573    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162144    1.116594   12.511235    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703311    2.929540   13.332184    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898436    0.722777   13.330019    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.358223    2.586435   14.160259    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583198    0.368325   14.162862    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.063699    2.219000   14.970106    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.261370   -0.020148   14.971055    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.809029    1.833173   15.813889    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605440    4.037071   15.792957    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487868    1.474872   16.629898    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.273512    3.681345   16.626392    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.215515    1.150084   17.548791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983661    3.318298   17.514481    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.942079    0.726267   18.284996    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705098    2.912665   18.279133    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584513    0.369278   19.065853    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.353863    2.586699   19.059939    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.866459    4.363048   10.028734    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677512    6.595901   10.080308    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.389195    6.215274   10.816989    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.035143    5.834798   11.670018    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.783876    5.486851   12.530782    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495526    5.118662   13.357965    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.147835    4.769676   14.162473    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.689359    6.564665   14.974984    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880827    4.401738   14.965776    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392728    6.206579   15.802849    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.058897    5.844960   16.631924    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.790339    5.474633   17.561722    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.506161    5.112655   18.255275    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.140992    4.767845   19.011708    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.884989    6.946284   19.027115    ( 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 06:20:43  -113.578992  -2.04
iter:   2 06:21:21  -113.865945  -2.23  -2.17
iter:   3 06:21:59  -114.216202  -2.60  -2.22
iter:   4 06:22:40  -112.507968  -3.17  -2.08
iter:   5 06:23:20  -112.477573  -4.03  -2.82
iter:   6 06:23:58  -112.469524c -4.24  -2.95
iter:   7 06:24:39  -112.469056c -4.29  -3.05
iter:   8 06:25:19  -112.462594c -4.47  -3.12
iter:   9 06:25:59  -112.462082c -4.93  -3.31
iter:  10 06:26:37  -112.461820c -5.14  -3.45
iter:  11 06:27:17  -112.461546c -5.41  -3.52
iter:  12 06:27:57  -112.461149c -5.60  -3.63
iter:  13 06:28:37  -112.461094c -5.77  -3.77
iter:  14 06:29:16  -112.460936c -6.11  -3.91
iter:  15 06:29:56  -112.460817c -5.90  -3.98
iter:  16 06:30:36  -112.460836c -6.50  -4.14c
iter:  17 06:31:15  -112.460808c -6.91  -4.21c
iter:  18 06:31:54  -112.460845c -6.76  -4.22c
iter:  19 06:32:34  -112.460837c -6.98  -4.37c
iter:  20 06:33:14  -112.460857c -7.35  -4.49c
iter:  21 06:33:54  -112.460839c -7.28  -4.52c
iter:  22 06:34:33  -112.460844c -7.44c -4.69c

Converged after 22 iterations.

Dipole moment: (-0.105476, 0.503792, 0.035977) |e|*Ang

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

Kinetic:       -192.374951
Potential:      +26.167002
External:        +0.000000
XC:             +57.620298
Entropy (-ST):   -2.170055
Local:           -2.788165
--------------------------
Free energy:   -113.545871
Extrapolated:  -112.460844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40570    1.39399
  0   291     -0.38122    1.28592
  0   292     -0.36564    1.21292
  0   293     -0.32888    1.03239

  1   290     -0.38224    1.29057
  1   291     -0.36163    1.19368
  1   292     -0.34258    1.10058
  1   293     -0.31038    0.93995


Fermi level: -0.32240

No gap

Forces in eV/Ang:
  0 Au    0.04867   -0.00324    0.01239
  1 Pd    0.04617   -0.01606    0.04233
  2 Pd   -0.02335    0.04270   -0.02509
  3 Pd    0.01606    0.00012    0.00970
  4 Pd   -0.03599   -0.00346   -0.05270
  5 Pd   -0.02069   -0.03365   -0.05067
  6 Pd   -0.01099    0.05512    0.11441
  7 Pd   -0.05156   -0.02393    0.15630
  8 Pd   -0.03315    0.00100    0.05345
  9 Pd   -0.01815    0.00282    0.03085
 10 Pd   -0.00269   -0.05568   -0.03261
 11 Pd    0.00689    0.00013   -0.09039
 12 Au    0.04313   -0.01008    0.06618
 13 Au    0.03070   -0.00098    0.01263
 14 Au   -0.03647    0.01232    0.01011
 15 Pd   -0.06919    0.00253    0.04122
 16 Pd    0.06866   -0.03921   -0.03404
 17 Pd    0.04504   -0.08898   -0.08788
 18 Au    0.12243   -0.03641    0.06978
 19 Pd    0.10258    0.03020    0.06790
 20 Pd    0.05802   -0.05447    0.01832
 21 Pd    0.00077   -0.01846    0.02205
 22 Pd   -0.06420    0.02264   -0.04406
 23 Pd   -0.05378    0.01973    0.01139
 24 Au    0.05310    0.03304   -0.07447
 25 Pd   -0.00447   -0.04696    0.01525
 26 Au    0.01320    0.00289   -0.12989
 27 Pd   -0.01016   -0.00343   -0.03379
 28 Pd   -0.06669    0.01930   -0.02951
 29 Pd   -0.00386    0.05861   -0.07639
 30 Pd    0.07226   -0.00504   -0.06002
 31 Pd   -0.05548    0.03320    0.10569
 32 Pd   -0.00840    0.00545    0.08666
 33 Pd    0.01174    0.05321   -0.03500
 34 Pd    0.15062    0.01285   -0.15689
 35 Au    0.01119    0.06147    0.12984
 36 Pd   -0.03428    0.00700   -0.00411
 37 Pd   -0.08380   -0.01498   -0.03815
 38 Pd   -0.20880   -0.02406   -0.02633

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.309128    0.027633   10.103429    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102414    2.195570   10.156579    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601284    4.036242   10.911828    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797543    1.845394   10.915558    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258229    3.647857   11.657986    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463980    1.493697   11.648855    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958073    3.325232   12.527856    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146844    1.116334   12.536321    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700226    2.927909   13.337848    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897509    0.720219   13.331236    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.351985    2.581049   14.153607    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581767    0.368697   14.143709    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.066581    2.219115   14.983252    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.264856   -0.021346   14.973904    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.803786    1.836937   15.818364    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596449    4.039505   15.798908    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504574    1.469717   16.625134    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280639    3.667672   16.609564    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.252606    1.157216   17.587724    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006918    3.328803   17.547672    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.966465    0.713782   18.294782    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709853    2.903960   18.289175    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571156    0.374915   19.053891    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.333857    2.598237   19.057183    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.875880    4.360393   10.003293    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680251    6.586377   10.086648    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.394106    6.211639   10.772371    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021136    5.825643   11.650355    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.776299    5.487531   12.523566    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500354    5.127287   13.344886    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.150566    4.770611   14.150333    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.683421    6.565307   14.994607    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883808    4.404218   14.979136    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397980    6.210496   15.796355    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084717    5.843700   16.603374    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.799903    5.480374   17.620199    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.505638    5.109145   18.253188    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.114325    4.766531   18.985309    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.819049    6.936694   19.007587    ( 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 06:35:24  -113.331635  -1.90
iter:   2 06:35:56  -118.255812  -2.13  -2.25
iter:   3 06:36:27  -113.037846  -2.43  -1.90
iter:   4 06:37:00  -112.563353  -3.18  -2.40
iter:   5 06:37:31  -112.575048  -3.62  -2.84
iter:   6 06:38:04  -112.535178c -4.16  -2.75
iter:   7 06:38:36  -112.527586c -4.40  -3.01
iter:   8 06:39:08  -112.525133c -4.30  -3.14
iter:   9 06:39:39  -112.524372c -4.83  -3.33
iter:  10 06:40:12  -112.523521c -4.89  -3.44
iter:  11 06:40:44  -112.523810c -5.23  -3.59
iter:  12 06:41:15  -112.524246c -5.47  -3.62
iter:  13 06:41:47  -112.523054c -5.78  -3.57
iter:  14 06:42:20  -112.522915c -5.81  -3.82
iter:  15 06:42:52  -112.522813c -6.08  -4.03c
iter:  16 06:43:22  -112.522827c -6.46  -4.17c
iter:  17 06:43:56  -112.522864c -6.71  -4.22c
iter:  18 06:44:28  -112.522887c -6.77  -4.29c
iter:  19 06:44:59  -112.523017c -6.97  -4.38c
iter:  20 06:45:31  -112.522932c -7.15  -4.20c
iter:  21 06:46:04  -112.522919c -7.33  -4.56c
iter:  22 06:46:36  -112.522930c -7.38  -4.68c
iter:  23 06:47:07  -112.522921c -7.69c -4.83c

Converged after 23 iterations.

Dipole moment: (0.574908, 0.501197, 0.031661) |e|*Ang

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

Kinetic:       -194.093370
Potential:      +27.498092
External:        +0.000000
XC:             +57.926026
Entropy (-ST):   -2.153243
Local:           -2.777046
--------------------------
Free energy:   -113.599542
Extrapolated:  -112.522921

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42254    1.41737
  0   291     -0.38830    1.26671
  0   292     -0.38066    1.23085
  0   293     -0.34222    1.04290

  1   290     -0.39157    1.28180
  1   291     -0.36579    1.15936
  1   292     -0.34982    1.08073
  1   293     -0.32084    0.93608


Fermi level: -0.33364

No gap

Forces in eV/Ang:
  0 Au    0.03291   -0.00239   -0.00979
  1 Pd    0.03755   -0.00955    0.02733
  2 Pd   -0.04336    0.00193   -0.03322
  3 Pd   -0.02620    0.01961    0.00165
  4 Pd   -0.00373   -0.00846    0.00120
  5 Pd    0.00793   -0.02976   -0.00314
  6 Pd    0.01492   -0.01615    0.02305
  7 Pd    0.01379    0.00229    0.04106
  8 Pd   -0.01829    0.05298    0.03399
  9 Pd   -0.02870    0.00135    0.02280
 10 Pd    0.00493    0.01835   -0.02658
 11 Pd    0.01127   -0.00630   -0.05487
 12 Au    0.04221   -0.01267    0.06672
 13 Au    0.03002    0.00977   -0.02755
 14 Au    0.04314   -0.04022    0.01375
 15 Pd    0.00182    0.00245    0.02045
 16 Pd    0.00919   -0.01934   -0.03416
 17 Pd    0.01930   -0.01781   -0.04512
 18 Au   -0.01299   -0.00083    0.02238
 19 Pd    0.02791    0.01340    0.00157
 20 Pd   -0.03315   -0.00416    0.00684
 21 Pd   -0.02508    0.03408   -0.02075
 22 Pd   -0.03678   -0.02855   -0.05609
 23 Pd    0.04002   -0.04606   -0.00990
 24 Au    0.01430    0.00079    0.03013
 25 Pd   -0.01035    0.01917    0.00757
 26 Au   -0.00654    0.01659   -0.03292
 27 Pd    0.04119    0.01747    0.00555
 28 Pd   -0.05093    0.00510    0.03636
 29 Pd   -0.04590    0.02724   -0.01331
 30 Pd    0.02261   -0.02058   -0.03821
 31 Pd   -0.02443    0.00435    0.04214
 32 Pd    0.02396   -0.00057    0.06911
 33 Pd    0.03729   -0.01754   -0.06941
 34 Pd    0.02454   -0.02068   -0.03677
 35 Au   -0.03731    0.06686    0.02470
 36 Pd   -0.04231    0.00034   -0.03222
 37 Pd   -0.01465   -0.02568   -0.01537
 38 Pd   -0.03551    0.01059    0.05451

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.315736    0.028983   10.104956    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109381    2.194054   10.166106    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596707    4.037801   10.909092    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795206    1.848577   10.917793    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255578    3.646145   11.653957    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463132    1.491315   11.643801    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959168    3.326478   12.531704    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145216    1.116972   12.544429    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697883    2.933447   13.342081    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894565    0.719557   13.333524    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.351096    2.582852   14.149547    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582268    0.368016   14.133793    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.070963    2.217198   14.994056    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.269158   -0.019665   14.971889    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.807759    1.833119   15.820928    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595623    4.040404   15.802212    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509177    1.466853   16.620517    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283897    3.663545   16.601418    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.258998    1.159872   17.598705    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014337    3.332381   17.555417    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.967951    0.711052   18.297797    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.708243    2.906010   18.289126    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564548    0.372660   19.045074    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.333998    2.595792   19.055143    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.878963    4.359073   10.001576    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679854    6.586934   10.088985    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.394460    6.212439   10.759205    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022203    5.825109   11.645889    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769776    5.487779   12.526067    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496801    5.131610   13.341125    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.151826    4.768543   14.143858    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.679734    6.565725   15.002944    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.887896    4.404700   14.989368    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.403578    6.208254   15.787231    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.091536    5.840802   16.594553    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.798009    5.488432   17.636255    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.501280    5.108021   18.248966    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.107076    4.763498   18.977136    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.801183    6.935704   19.009350    ( 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 06:47:55  -112.558468  -2.86
iter:   2 06:48:27  -112.566953  -3.68  -3.02
iter:   3 06:48:58  -112.611301c -3.97  -2.95
iter:   4 06:49:31  -112.537856c -4.39  -2.74
iter:   5 06:50:03  -112.536295c -5.01  -3.38
iter:   6 06:50:35  -112.535999c -5.17  -3.48
iter:   7 06:51:07  -112.535476c -5.21  -3.60
iter:   8 06:51:38  -112.535360c -5.60  -3.80
iter:   9 06:52:11  -112.535641c -5.92  -3.92
iter:  10 06:52:42  -112.535236c -5.92  -3.76
iter:  11 06:53:14  -112.535124c -6.22  -4.06c
iter:  12 06:53:45  -112.535151c -6.52  -4.23c
iter:  13 06:54:18  -112.535061c -6.71  -4.33c
iter:  14 06:54:48  -112.535101c -6.93  -4.47c
iter:  15 06:55:19  -112.535063c -7.07  -4.56c
iter:  16 06:55:50  -112.535080c -7.43c -4.68c

Converged after 16 iterations.

Dipole moment: (1.077625, 0.368204, 0.048185) |e|*Ang

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

Kinetic:       -194.056340
Potential:      +27.427350
External:        +0.000000
XC:             +57.936531
Entropy (-ST):   -2.148730
Local:           -2.768256
--------------------------
Free energy:   -113.609445
Extrapolated:  -112.535080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42736    1.42712
  0   291     -0.39087    1.26724
  0   292     -0.38289    1.22983
  0   293     -0.34623    1.05066

  1   290     -0.39373    1.28049
  1   291     -0.36646    1.15068
  1   292     -0.35165    1.07765
  1   293     -0.32226    0.93095


Fermi level: -0.33609

No gap

Forces in eV/Ang:
  0 Au    0.02160    0.00153   -0.01023
  1 Pd    0.00837   -0.00282   -0.00075
  2 Pd   -0.01821   -0.00389   -0.01198
  3 Pd    0.00089    0.00325    0.01024
  4 Pd   -0.00277    0.00319   -0.00232
  5 Pd    0.00496   -0.00351    0.00069
  6 Pd    0.00407   -0.01530    0.04202
  7 Pd    0.02140    0.01693    0.00460
  8 Pd   -0.00292    0.02392    0.01235
  9 Pd   -0.01320    0.00370    0.01782
 10 Pd    0.00169    0.01933   -0.02234
 11 Pd    0.01587    0.00045   -0.04286
 12 Au    0.04719    0.00803    0.01970
 13 Au   -0.00937   -0.00630   -0.01399
 14 Au    0.04093   -0.03839    0.00781
 15 Pd    0.01154    0.00356    0.01186
 16 Pd   -0.00148   -0.00748   -0.02153
 17 Pd   -0.00113    0.00752   -0.00905
 18 Au   -0.04091    0.00271    0.01915
 19 Pd    0.00094   -0.00055   -0.00383
 20 Pd   -0.02551    0.01378   -0.00907
 21 Pd   -0.00402    0.01711   -0.02155
 22 Pd   -0.02150   -0.02686   -0.06082
 23 Pd    0.01789   -0.03202   -0.02137
 24 Au    0.00024    0.01337    0.02997
 25 Pd   -0.00447    0.01329    0.01151
 26 Au   -0.00808    0.00237   -0.00170
 27 Pd    0.02997    0.00759    0.00548
 28 Pd   -0.02265    0.00038    0.02445
 29 Pd   -0.03891    0.01176   -0.01821
 30 Pd    0.03622   -0.01767   -0.03483
 31 Pd    0.00722   -0.00400    0.02993
 32 Pd    0.00876   -0.01487    0.03417
 33 Pd    0.01582   -0.02069   -0.04259
 34 Pd   -0.00789   -0.00540    0.00939
 35 Au   -0.04166    0.04426    0.01240
 36 Pd   -0.01478   -0.01089   -0.03497
 37 Pd   -0.00170   -0.02246   -0.01542
 38 Pd   -0.00253    0.00839    0.04695

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.323624    0.030419   10.105010    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.114947    2.192754   10.172613    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591620    4.038463   10.906228    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794722    1.850915   10.921498    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252888    3.645938   11.650074    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462895    1.489962   11.639832    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960427    3.325796   12.540785    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146777    1.120199   12.550141    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696036    2.939574   13.346169    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891467    0.719567   13.337613    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.350811    2.586650   14.143627    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584612    0.367751   14.119953    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.080593    2.216483   15.004899    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.270542   -0.018477   14.970153    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.815595    1.825146   15.823712    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596601    4.041649   15.806516    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513093    1.463867   16.614240    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285640    3.661717   16.594719    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.258249    1.162335   17.608674    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.019508    3.334265   17.560812    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.965973    0.711379   18.298179    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707355    2.909305   18.286315    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556758    0.367380   19.029541    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.335127    2.590436   19.050369    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880976    4.360593   10.004329    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679091    6.588648   10.092687    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.393697    6.212684   10.749718    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.026483    5.825096   11.642295    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762586    5.487706   12.530121    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489590    5.136254   13.334736    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.157705    4.764538   14.133948    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.678281    6.566035   15.013999    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.892118    4.402421   15.001564    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.409377    6.203520   15.775221    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095187    5.838709   16.590156    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.790766    5.500134   17.650328    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.496822    5.105122   18.240752    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.101364    4.758109   18.968567    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.787275    6.935721   19.017126    ( 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 06:56:36  -112.655264  -2.76
iter:   2 06:57:07  -115.036511  -2.78  -2.65
iter:   3 06:57:38  -112.565897  -3.17  -2.04
iter:   4 06:58:09  -112.545348  -4.05  -3.02
iter:   5 06:58:41  -112.544460c -4.79  -3.39
iter:   6 06:59:13  -112.543983c -5.03  -3.43
iter:   7 06:59:44  -112.543644c -5.14  -3.57
iter:   8 07:00:16  -112.543653c -5.52  -3.75
iter:   9 07:00:48  -112.543657c -5.84  -3.84
iter:  10 07:01:20  -112.543355c -5.93  -3.80
iter:  11 07:01:52  -112.543384c -6.05  -4.06c
iter:  12 07:02:23  -112.543283c -6.33  -4.17c
iter:  13 07:02:55  -112.543270c -6.72  -4.30c
iter:  14 07:03:28  -112.543243c -6.71  -4.40c
iter:  15 07:03:59  -112.543285c -7.11  -4.54c
iter:  16 07:04:31  -112.543249c -7.28  -4.42c
iter:  17 07:05:03  -112.543256c -7.65c -4.55c

Converged after 17 iterations.

Dipole moment: (1.639836, 0.253555, 0.062307) |e|*Ang

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

Kinetic:       -193.738930
Potential:      +27.155117
External:        +0.000000
XC:             +57.880060
Entropy (-ST):   -2.146045
Local:           -2.766482
--------------------------
Free energy:   -113.616279
Extrapolated:  -112.543256

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43081    1.43713
  0   291     -0.39151    1.26562
  0   292     -0.38328    1.22697
  0   293     -0.34924    1.06074

  1   290     -0.39424    1.27828
  1   291     -0.36602    1.14371
  1   292     -0.35209    1.07492
  1   293     -0.32211    0.92530


Fermi level: -0.33708

No gap

Forces in eV/Ang:
  0 Au   -0.00005    0.00745   -0.01057
  1 Pd   -0.00455    0.01512   -0.00799
  2 Pd    0.00723   -0.00220    0.00542
  3 Pd    0.00743   -0.00539    0.01671
  4 Pd    0.00488    0.01508   -0.00568
  5 Pd    0.00866    0.01110   -0.00011
  6 Pd    0.00294   -0.01327    0.00386
  7 Pd    0.00904    0.01993   -0.01030
  8 Pd    0.01043   -0.00882    0.00584
  9 Pd    0.00853   -0.00171    0.00903
 10 Pd    0.01503    0.01562    0.00378
 11 Pd    0.01177   -0.00223   -0.00605
 12 Au   -0.00566    0.00062   -0.00184
 13 Au   -0.00962   -0.00731    0.00689
 14 Au    0.03459   -0.01317   -0.00828
 15 Pd    0.00455   -0.00348   -0.01601
 16 Pd   -0.00324    0.00836   -0.01727
 17 Pd   -0.00327    0.00953   -0.00610
 18 Au   -0.03843    0.00646   -0.00016
 19 Pd   -0.01579   -0.01085   -0.00434
 20 Pd   -0.01525    0.01603   -0.00587
 21 Pd    0.00635    0.00676   -0.00709
 22 Pd    0.01600   -0.01648   -0.02844
 23 Pd   -0.02156   -0.00576   -0.00712
 24 Au   -0.01476    0.00136    0.02381
 25 Pd    0.00892    0.00614    0.01558
 26 Au    0.00068   -0.00902    0.01871
 27 Pd   -0.00271    0.00260   -0.00335
 28 Pd    0.00932    0.00609    0.02973
 29 Pd    0.00166   -0.00382    0.00638
 30 Pd    0.00385    0.00245   -0.00044
 31 Pd    0.00375   -0.01957   -0.00035
 32 Pd    0.00726    0.00521    0.00647
 33 Pd    0.00307   -0.02268   -0.02925
 34 Pd   -0.02315    0.00503    0.02920
 35 Au   -0.01714   -0.00662    0.00916
 36 Pd   -0.00218   -0.00297   -0.01363
 37 Pd    0.00657   -0.00530    0.00334
 38 Pd   -0.00675    0.00762    0.03041

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.014    15.014   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     65.720    65.720   1.4% ||
Hamiltonian:                                11.771     0.067   0.0% |
 Atomic:                                     1.582     0.541   0.0% |
  XC Correction:                             1.041     1.041   0.0% |
 Calculate atomic Hamiltonians:              5.358     5.358   0.1% |
 Communicate:                                0.091     0.091   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.031     0.031   0.0% |
 XC 3D grid:                                 4.641     4.641   0.1% |
LCAO initialization:                        62.591     0.344   0.0% |
 LCAO eigensolver:                           6.084     0.002   0.0% |
  Calculate projections:                     0.048     0.048   0.0% |
  DenseAtomicCorrection:                     0.044     0.044   0.0% |
  Distribute overlap matrix:                 0.399     0.399   0.0% |
  Orbital Layouts:                           0.389     0.389   0.0% |
  Potential matrix:                          5.149     5.149   0.1% |
  Sum over cells:                            0.055     0.055   0.0% |
 LCAO to grid:                              54.675    54.675   1.1% |
 Set positions (LCAO WFS):                   1.487     0.356   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.738     0.738   0.0% |
  ST tci:                                    0.331     0.331   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.482     0.482   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                4620.812   167.367   3.5% ||
 Davidson:                                3860.110   732.933  15.2% |-----|
  Apply H:                                 408.011   399.337   8.3% |--|
   HMM T:                                    8.675     8.675   0.2% |
  Subspace diag:                           688.166     0.032   0.0% |
   calc_h_matrix:                          513.872   113.932   2.4% ||
    Apply H:                               399.940   391.004   8.1% |--|
     HMM T:                                  8.936     8.936   0.2% |
   diagonalize:                             15.420    15.420   0.3% |
   rotate_psi:                             158.841   158.841   3.3% ||
  calc. matrices:                         1488.157   690.423  14.4% |-----|
   Apply H:                                797.734   781.290  16.2% |-----|
    HMM T:                                  16.444    16.444   0.3% |
  diagonalize:                             266.192   266.192   5.5% |-|
  rotate_psi:                              276.651   276.651   5.8% |-|
 Density:                                  356.271     0.006   0.0% |
  Atomic density matrices:                   1.007     1.007   0.0% |
  Mix:                                     139.785   139.785   2.9% ||
  Multipole moments:                         0.095     0.095   0.0% |
  Pseudo density:                          215.378   215.372   4.5% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              220.977     1.329   0.0% |
  Atomic:                                   31.126    13.825   0.3% |
   XC Correction:                           17.301    17.301   0.4% |
  Calculate atomic Hamiltonians:           104.557   104.557   2.2% ||
  Communicate:                               0.417     0.417   0.0% |
  Poisson:                                   0.751     0.751   0.0% |
  XC 3D grid:                               82.798    82.798   1.7% ||
 Orthonormalize:                            16.088     0.002   0.0% |
  calc_s_matrix:                             2.870     2.870   0.1% |
  inverse-cholesky:                          0.323     0.323   0.0% |
  projections:                               8.942     8.942   0.2% |
  rotate_psi_s:                              3.950     3.950   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      31.792    31.792   0.7% |
-------------------------------------------------------------------
Total:                                              4808.211 100.0%

Memory usage: 926.83 MiB
Date: Mon Mar 27 07:05:13 2023
