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

User:   lacmarco@node039.cluster
Date:   Mon Mar 27 03:10:52 2023
Arch:   x86_64
Pid:    89011
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.14 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:13:00  -145.992029
iter:   2 03:13:45  -137.299532  -1.26  -1.20
iter:   3 03:14:30  -141.230919  -1.53  -1.26
iter:   4 03:15:14  -135.521863  -1.34  -1.25
iter:   5 03:15:56  -124.436537  -0.73  -1.30
iter:   6 03:16:40  -120.022131  -1.45  -1.60
iter:   7 03:17:24  -115.335270  -1.92  -1.75
iter:   8 03:18:07  -113.346139  -1.96  -1.81
iter:   9 03:18:49  -112.690285  -2.29  -1.94
iter:  10 03:19:32  -113.013820  -2.50  -2.06
iter:  11 03:20:16  -112.549839  -3.09  -2.11
iter:  12 03:20:59  -112.303863  -3.25  -2.16
iter:  13 03:21:41  -112.173277  -2.71  -2.26
iter:  14 03:22:25  -112.126387c -3.15  -2.45
iter:  15 03:23:10  -112.100391c -3.74  -2.60
iter:  16 03:23:52  -112.082632c -3.92  -2.63
iter:  17 03:24:35  -112.073585c -4.00  -2.73
iter:  18 03:25:19  -112.130972c -3.81  -2.84
iter:  19 03:26:03  -112.066741c -4.35  -2.70
iter:  20 03:26:45  -112.071413c -4.75  -3.09
iter:  21 03:27:28  -112.069148c -4.82  -3.12
iter:  22 03:28:12  -112.067051c -5.09  -3.24
iter:  23 03:28:56  -112.065880c -5.31  -3.44
iter:  24 03:29:39  -112.066971c -5.94  -3.63
iter:  25 03:30:22  -112.065522c -5.71  -3.58
iter:  26 03:31:05  -112.065720c -6.09  -3.68
iter:  27 03:31:48  -112.065649c -6.20  -3.86
iter:  28 03:32:28  -112.065389c -6.33  -3.94
iter:  29 03:33:00  -112.065369c -6.68  -4.03c
iter:  30 03:33:32  -112.065646c -6.70  -4.13c
iter:  31 03:34:05  -112.065256c -6.88  -4.19c
iter:  32 03:34:38  -112.065410c -7.07  -4.24c
iter:  33 03:35:10  -112.065407c -7.59c -4.43c

Converged after 33 iterations.

Dipole moment: (0.510176, -0.271685, -0.034941) |e|*Ang

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

Kinetic:       -185.958893
Potential:      +23.110204
External:        +0.000000
XC:             +54.409423
Entropy (-ST):   -2.127124
Local:           -2.562579
--------------------------
Free energy:   -113.128969
Extrapolated:  -112.065407

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45328    1.47891
  0   288     -0.42654    1.36955
  0   289     -0.40407    1.26875
  0   290     -0.36930    1.10136

  1   287     -0.41850    1.33431
  1   288     -0.40051    1.25216
  1   289     -0.38057    1.15676
  1   290     -0.36375    1.07381


Fermi level: -0.34896

No gap

Forces in eV/Ang:
  0 Pd    0.17521    0.06816    0.55762
  1 Au   -0.07187   -0.11384   -0.23683
  2 Pd    0.01200    0.06789    0.10606
  3 Pd    0.26434   -0.02554    0.01028
  4 Pd   -0.31851    0.07260   -0.21041
  5 Pd   -0.01860    0.06190   -0.29457
  6 Au    0.02913    0.15691    0.13594
  7 Pd   -0.26030   -0.18646    0.07810
  8 Pd    0.13309    0.11684   -0.00865
  9 Pd   -0.06277   -0.15109    0.05761
 10 Pd    0.16564    0.19392   -0.08091
 11 Au   -0.06261   -0.10538   -0.20372
 12 Pd   -0.04018   -0.09874    0.10686
 13 Pd    0.28867   -0.07372   -0.08468
 14 Pd   -0.37412   -0.00416   -0.14109
 15 Pd   -0.00777    0.13894   -0.52444
 16 Au    0.24832   -0.05535    0.01296
 17 Pd    0.27946   -0.12754   -0.27115
 18 Pd    0.30185    0.24110    0.08109
 19 Pd   -0.09547   -0.21682    0.09543
 20 Pd    0.02124    0.10265   -0.08319
 21 Au   -0.32896   -0.19044    0.57421
 22 Pd   -0.12778    0.10729    0.06159
 23 Pd    0.19030   -0.00921    0.00917
 24 Pd    0.09831    0.14865    0.10048
 25 Pd    0.03580   -0.21838    0.15110
 26 Pd   -0.12089   -0.01885   -0.06944
 27 Pd   -0.07232    0.02784   -0.37770
 28 Pd    0.10066    0.13891    0.06508
 29 Pd   -0.08434   -0.16991   -0.00337
 30 Pd   -0.02398   -0.05089    0.16400
 31 Pd    0.00904    0.10910   -0.25532
 32 Pd   -0.04425   -0.00128   -0.14445
 33 Pd   -0.11266   -0.11759   -0.10871
 34 Pd    0.03112   -0.19252   -0.24281
 35 Au   -0.02116    0.14535    0.39493
 36 Au   -0.03594    0.22131    0.42587
 37 Au   -0.00253   -0.14563    0.13891
 38 Au   -0.09657    0.15380    0.01465

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297169    0.006816   10.124775    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.067292    2.186827   10.045331    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588599    4.036843   10.898845    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.819001    1.829289   10.889267    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247797    3.670946   11.686423    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482955    1.471664   11.678007    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.974808    3.313008   12.540283    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151034    1.080459   12.534499    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703292    2.942633   13.345049    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888874    0.717628   13.351675    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398795    2.583972   14.157048    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.581138    0.355831   14.144767    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070461    2.188337   14.995050    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308514   -0.007372   14.975896    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.755155    1.831427   15.789480    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586622    4.043948   15.751146    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509647    1.459939   16.624110    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307594    3.650932   16.595700    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207249    1.123215   17.450149    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962348    3.275635   17.451582    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897275    0.743003   18.252946    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.657087    2.911905   18.318685    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574621    0.377097   19.086648    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.401261    2.563659   19.081406    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879143    4.411288   10.079062    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667723    6.572796   10.084124    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370142    6.226380   10.881295    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.067248    5.864681   11.669694    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.776793    5.509420   12.533197    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.476382    5.112169   13.345577    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174666    4.757703   14.181539    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665048    6.605545   14.958832    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.864887    4.396295   14.969920    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.370965    6.216507   15.792718    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.077591    5.842645   16.598533    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.764612    5.510064   17.481532    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.481222    5.151291   18.303851    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.176810    4.748229   19.094381    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.962239    6.976383   19.081954    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:36:00  -120.754748  -1.50
iter:   2 03:36:32  -156.239837  -1.09  -1.76
iter:   3 03:37:05  -116.508994  -1.79  -1.42
iter:   4 03:37:38  -112.617700  -2.25  -1.98
iter:   5 03:38:12  -112.403768  -2.89  -2.41
iter:   6 03:38:45  -112.343190c -3.41  -2.54
iter:   7 03:39:18  -112.317422c -3.58  -2.66
iter:   8 03:39:51  -112.324394c -3.82  -2.76
iter:   9 03:40:24  -112.293969c -4.06  -2.75
iter:  10 03:40:57  -112.283759c -4.45  -2.94
iter:  11 03:41:30  -112.281186c -4.70  -3.08
iter:  12 03:42:03  -112.280787c -4.68  -3.19
iter:  13 03:42:36  -112.280244c -5.02  -3.25
iter:  14 03:43:09  -112.280163c -5.34  -3.43
iter:  15 03:43:41  -112.282452c -5.10  -3.37
iter:  16 03:44:15  -112.278998c -5.58  -3.48
iter:  17 03:44:48  -112.279007c -5.53  -3.65
iter:  18 03:45:20  -112.279051c -6.03  -3.88
iter:  19 03:45:54  -112.279170c -6.16  -3.97
iter:  20 03:46:27  -112.278807c -6.44  -3.99
iter:  21 03:47:00  -112.279183c -6.40  -4.13c
iter:  22 03:47:33  -112.278764c -6.80  -4.13c
iter:  23 03:48:06  -112.278895c -7.13  -4.31c
iter:  24 03:48:40  -112.278873c -7.07  -4.39c
iter:  25 03:49:13  -112.278848c -7.27  -4.50c
iter:  26 03:49:45  -112.278835c -7.39  -4.61c
iter:  27 03:50:19  -112.278950c -7.75c -4.68c

Converged after 27 iterations.

Dipole moment: (-0.343544, -1.051478, 0.056735) |e|*Ang

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

Kinetic:       -197.724177
Potential:      +33.469711
External:        +0.000000
XC:             +55.597603
Entropy (-ST):   -2.120049
Local:           -2.562062
--------------------------
Free energy:   -113.338975
Extrapolated:  -112.278950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45631    1.45761
  0   288     -0.43513    1.37000
  0   289     -0.41054    1.25941
  0   290     -0.37619    1.09344

  1   287     -0.42595    1.32973
  1   288     -0.41355    1.27336
  1   289     -0.38366    1.13030
  1   290     -0.37356    1.08039


Fermi level: -0.35745

No gap

Forces in eV/Ang:
  0 Pd    0.12257    0.04192    0.26048
  1 Au    0.07519   -0.02062    0.04726
  2 Pd   -0.03315    0.02569    0.01265
  3 Pd    0.03485    0.01182    0.05356
  4 Pd   -0.03784    0.00784   -0.15559
  5 Pd   -0.04190    0.05096   -0.15663
  6 Au   -0.10961   -0.05960   -0.09892
  7 Pd   -0.04014    0.08609    0.04509
  8 Pd    0.02261   -0.06236   -0.04919
  9 Pd   -0.03962    0.03823   -0.08360
 10 Pd    0.04750   -0.04462   -0.08875
 11 Au    0.08342    0.01601   -0.05212
 12 Pd   -0.01821   -0.04372   -0.08605
 13 Pd    0.01210   -0.03589   -0.05189
 14 Pd    0.03305    0.05949   -0.01846
 15 Pd   -0.08432   -0.00655    0.11126
 16 Au   -0.05666    0.04100   -0.04032
 17 Pd   -0.01440    0.03460    0.01609
 18 Pd    0.13871   -0.00584    0.10590
 19 Pd    0.03054    0.02567    0.09389
 20 Pd    0.01543   -0.05251   -0.05964
 21 Au   -0.01079    0.06222    0.13992
 22 Pd   -0.00597   -0.01638   -0.01375
 23 Pd    0.05627    0.05904   -0.07214
 24 Pd    0.05303   -0.02630    0.10611
 25 Pd    0.06806   -0.02977    0.08659
 26 Pd   -0.07608   -0.00308   -0.08345
 27 Pd   -0.16241   -0.09997   -0.12757
 28 Pd    0.00231    0.01780    0.00321
 29 Pd    0.04428   -0.00330   -0.08256
 30 Pd    0.00261    0.04371   -0.09780
 31 Pd   -0.02426   -0.03253    0.02967
 32 Pd    0.04061    0.02681    0.08212
 33 Pd   -0.04354   -0.00836    0.00811
 34 Pd    0.07226   -0.04871   -0.00062
 35 Au    0.05963   -0.05376    0.12585
 36 Au   -0.06809   -0.05682    0.11620
 37 Au    0.02217   -0.02936   -0.01299
 38 Au   -0.16543    0.08275   -0.05511

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314254    0.012806   10.164390    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074571    2.182447   10.046484    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585039    4.040980   10.902179    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.827688    1.830180   10.895549    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.237801    3.673135   11.664950    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477852    1.478572   11.654912    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.962847    3.309023   12.531445    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141816    1.086934   12.541028    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708243    2.937618   13.339294    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883242    0.719283   13.343184    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407161    2.582353   14.145498    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.589519    0.355773   14.135195    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067671    2.181597   14.987160    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.315046   -0.012774   14.968476    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.752240    1.838128   15.784859    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576882    4.045682   15.754451    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.507629    1.463620   16.619750    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310944    3.652594   16.592691    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.228433    1.126855   17.463655    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.964121    3.274687   17.463977    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899411    0.738856   18.244670    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.649985    2.915590   18.344869    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571660    0.377148   19.086182    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.411065    2.570217   19.073356    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886937    4.410947   10.092939    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676112    6.565508   10.096681    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.359321    6.225693   10.870552    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.047463    5.853795   11.648425    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.778853    5.513927   12.534725    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479918    5.108759   13.336116    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174535    4.761771   14.173331    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662447    6.603788   14.957652    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.868721    4.399325   14.976692    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.363996    6.213456   15.791702    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.086375    5.833662   16.594129    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.771024    5.506538   17.502914    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.472827    5.148772   18.324686    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.179290    4.742285   19.095382    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.941677    6.988550   19.075941    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:51:08  -114.818667  -2.15
iter:   2 03:51:41  -132.494815  -1.54  -2.01
iter:   3 03:52:14  -114.066415  -2.12  -1.61
iter:   4 03:52:47  -112.472565  -2.70  -2.19
iter:   5 03:53:20  -112.364375  -3.35  -2.68
iter:   6 03:53:52  -112.354135c -3.86  -2.88
iter:   7 03:54:26  -112.344936c -4.51  -3.02
iter:   8 03:54:59  -112.337446c -4.38  -3.08
iter:   9 03:55:33  -112.336469c -4.92  -3.26
iter:  10 03:56:05  -112.334184c -5.23  -3.37
iter:  11 03:56:38  -112.333938c -5.13  -3.52
iter:  12 03:57:12  -112.333576c -5.58  -3.69
iter:  13 03:57:45  -112.334216c -5.69  -3.71
iter:  14 03:58:17  -112.333336c -6.02  -3.93
iter:  15 03:58:50  -112.333495c -6.13  -3.76
iter:  16 03:59:23  -112.333339c -6.50  -4.19c
iter:  17 03:59:57  -112.333559c -6.68  -4.20c
iter:  18 04:00:29  -112.333483c -6.91  -4.34c
iter:  19 04:01:02  -112.333539c -6.92  -4.42c
iter:  20 04:01:35  -112.333528c -7.27  -4.54c
iter:  21 04:02:08  -112.333511c -7.59c -4.66c

Converged after 21 iterations.

Dipole moment: (-0.953557, -1.644046, 0.126346) |e|*Ang

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

Kinetic:       -198.690357
Potential:      +34.200653
External:        +0.000000
XC:             +55.775266
Entropy (-ST):   -2.111879
Local:           -2.563133
--------------------------
Free energy:   -113.389450
Extrapolated:  -112.333511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46099    1.45202
  0   288     -0.44127    1.37018
  0   289     -0.41528    1.25305
  0   290     -0.38279    1.09591

  1   287     -0.43241    1.33132
  1   288     -0.42014    1.27567
  1   289     -0.38785    1.12090
  1   290     -0.37934    1.07882


Fermi level: -0.36355

No gap

Forces in eV/Ang:
  0 Pd    0.09607    0.00912    0.07674
  1 Au    0.08962   -0.01311    0.02854
  2 Pd   -0.02779   -0.00353   -0.03499
  3 Pd   -0.01875    0.00778    0.00188
  4 Pd   -0.00247   -0.01772   -0.12492
  5 Pd   -0.02318    0.01006   -0.07930
  6 Au   -0.02988    0.00781    0.00953
  7 Pd   -0.01226    0.04800    0.04089
  8 Pd   -0.02819   -0.01775    0.00328
  9 Pd    0.02495    0.03922   -0.00128
 10 Pd   -0.02971   -0.00682   -0.02144
 11 Au    0.02383    0.02827   -0.03001
 12 Pd    0.01016    0.02381   -0.01287
 13 Pd   -0.06012   -0.01377    0.01378
 14 Pd    0.06118    0.01211    0.00145
 15 Pd   -0.00783   -0.03116    0.10361
 16 Au   -0.02045    0.00254   -0.01397
 17 Pd   -0.04144    0.02132   -0.00312
 18 Pd    0.00187   -0.03800    0.02344
 19 Pd    0.04469    0.03095    0.04128
 20 Pd    0.05682   -0.04902   -0.02209
 21 Au    0.03163    0.00544    0.07134
 22 Pd   -0.02255   -0.02942   -0.05347
 23 Pd   -0.00343    0.03243   -0.06760
 24 Pd    0.03829   -0.04283    0.04860
 25 Pd    0.03644    0.02451    0.01467
 26 Pd   -0.01754    0.01893   -0.06210
 27 Pd   -0.11525   -0.07435   -0.02567
 28 Pd   -0.06140   -0.04018    0.03030
 29 Pd    0.03374    0.03270   -0.01087
 30 Pd    0.01083    0.01991   -0.07356
 31 Pd    0.00952   -0.03049    0.04041
 32 Pd    0.00111   -0.02498    0.00840
 33 Pd    0.01112    0.00276    0.00496
 34 Pd    0.03801    0.04031    0.00347
 35 Au   -0.01024   -0.01006    0.08882
 36 Au    0.00684   -0.02939    0.05808
 37 Au    0.01023    0.01614   -0.02119
 38 Au   -0.10494    0.03600   -0.04267

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.336629    0.016869   10.195055    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.090091    2.177739   10.048644    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579706    4.042479   10.898921    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.830434    1.831389   10.897912    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.230704    3.671854   11.636283    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472416    1.482999   11.631953    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.954771    3.310788   12.531736    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134081    1.094372   12.550360    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706860    2.934596   13.337924    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884701    0.724246   13.340998    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406968    2.582976   14.137628    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595154    0.359001   14.125204    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067945    2.182125   14.983898    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.310902   -0.017450   14.967378    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.756706    1.842063   15.782055    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572540    4.042901   15.765811    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.506601    1.464535   16.616350    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308640    3.655014   16.588197    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.238722    1.124748   17.472448    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970609    3.276798   17.475388    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909238    0.731032   18.237689    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.649022    2.915433   18.370703    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565753    0.373758   19.078338    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.415725    2.577242   19.060344    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.896483    4.405799   10.106018    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684845    6.564620   10.104595    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.351837    6.228239   10.856678    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022402    5.839055   11.633514    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.770989    5.510589   12.540694    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.485360    5.110913   13.331433    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175924    4.765586   14.161086    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663236    6.599690   14.960742    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869585    4.396329   14.978478    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.362303    6.211611   15.790935    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095424    5.835023   16.590556    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.771168    5.505509   17.527972    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.470889    5.145879   18.345097    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.181636    4.741326   19.093938    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.917720    6.999723   19.067538    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:02:57  -113.416817  -2.29
iter:   2 04:03:30  -121.800736  -1.91  -2.20
iter:   3 04:04:03  -112.916910  -2.39  -1.78
iter:   4 04:04:35  -112.397539  -3.09  -2.39
iter:   5 04:05:08  -112.380116  -3.70  -2.95
iter:   6 04:05:42  -112.370039c -4.36  -3.00
iter:   7 04:06:15  -112.366540c -4.77  -3.18
iter:   8 04:06:47  -112.363698c -4.63  -3.26
iter:   9 04:07:21  -112.362766c -5.12  -3.46
iter:  10 04:07:54  -112.363163c -5.40  -3.60
iter:  11 04:08:28  -112.362496c -5.53  -3.73
iter:  12 04:09:00  -112.362898c -5.91  -3.58
iter:  13 04:09:33  -112.362590c -6.07  -3.86
iter:  14 04:10:06  -112.362472c -6.17  -3.86
iter:  15 04:10:39  -112.362538c -6.34  -4.02c
iter:  16 04:11:12  -112.362541c -6.52  -4.18c
iter:  17 04:11:45  -112.362301c -6.88  -4.28c
iter:  18 04:12:19  -112.362575c -6.85  -4.27c
iter:  19 04:12:52  -112.362436c -7.26  -4.32c
iter:  20 04:13:24  -112.362474c -7.39  -4.47c
iter:  21 04:13:57  -112.362495c -7.37  -4.55c
iter:  22 04:14:30  -112.362460c -7.74c -4.71c

Converged after 22 iterations.

Dipole moment: (-1.025563, -2.114894, 0.183639) |e|*Ang

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

Kinetic:       -199.371374
Potential:      +34.730946
External:        +0.000000
XC:             +55.877305
Entropy (-ST):   -2.102404
Local:           -2.548135
--------------------------
Free energy:   -113.413661
Extrapolated:  -112.362460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46646    1.45145
  0   288     -0.44683    1.36992
  0   289     -0.41883    1.24336
  0   290     -0.39101    1.10880

  1   287     -0.43797    1.33109
  1   288     -0.42613    1.27741
  1   289     -0.39259    1.11660
  1   290     -0.38388    1.07346


Fermi level: -0.36916

No gap

Forces in eV/Ang:
  0 Pd    0.05270   -0.02471   -0.03826
  1 Au    0.06992    0.00158    0.01569
  2 Pd   -0.00033   -0.00357   -0.01769
  3 Pd   -0.03109    0.00213   -0.01898
  4 Pd   -0.00516   -0.04217   -0.06186
  5 Pd    0.00386   -0.01369   -0.00345
  6 Au   -0.00839   -0.00981    0.02293
  7 Pd    0.01142   -0.00456    0.04336
  8 Pd   -0.00300    0.03653    0.01485
  9 Pd    0.00185   -0.00537    0.03722
 10 Pd   -0.04413    0.03376   -0.00731
 11 Au   -0.01107    0.02306   -0.02260
 12 Pd    0.00106    0.01134    0.05418
 13 Pd   -0.02948    0.01570    0.01918
 14 Pd    0.03484   -0.01818    0.03664
 15 Pd    0.00983    0.00143    0.06157
 16 Au   -0.00747   -0.00627   -0.00928
 17 Pd    0.01010    0.01899   -0.01825
 18 Pd   -0.01348   -0.01342   -0.04197
 19 Pd    0.02191    0.00184   -0.00704
 20 Pd    0.01533   -0.02187   -0.00631
 21 Au    0.02688    0.00135    0.00767
 22 Pd   -0.02032   -0.02520   -0.04065
 23 Pd   -0.02245    0.00521   -0.02663
 24 Pd    0.01023   -0.01232   -0.00045
 25 Pd   -0.00083    0.02824    0.01192
 26 Pd    0.01236    0.01355   -0.02756
 27 Pd   -0.02520   -0.00607    0.00585
 28 Pd   -0.02710    0.01180    0.01651
 29 Pd   -0.00716    0.01405    0.00123
 30 Pd   -0.02416   -0.00493   -0.00832
 31 Pd   -0.00784   -0.02002    0.02529
 32 Pd    0.00155   -0.01003    0.03937
 33 Pd    0.03781   -0.01764   -0.01950
 34 Pd   -0.00102    0.00674   -0.00912
 35 Au   -0.00588   -0.00244    0.03278
 36 Au    0.00755    0.00009    0.00155
 37 Au    0.00868    0.01931   -0.02869
 38 Au   -0.03570    0.01534    0.00547

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.349571    0.015194   10.200802    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.102616    2.176463   10.050911    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578300    4.042830   10.896542    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.828216    1.831954   10.896624    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.227281    3.666548   11.620487    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471323    1.482893   11.624406    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.950926    3.309598   12.533903    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132809    1.095666   12.558432    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706912    2.938287   13.338927    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884519    0.724489   13.344485    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402395    2.587445   14.133881    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595630    0.362421   14.119191    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067780    2.182822   14.989474    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.307406   -0.016982   14.968718    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.761247    1.841198   15.785557    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571917    4.042915   15.775558    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.505512    1.464245   16.614071    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310185    3.657929   16.584401    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.241564    1.123312   17.470281    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974696    3.277078   17.478064    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913272    0.726449   18.234590    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.651133    2.915769   18.379972    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561596    0.370036   19.071710    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.415005    2.579916   19.053662    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900521    4.403401   10.110012    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687314    6.567023   10.109129    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.350712    6.230345   10.849335    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012298    5.834392   11.628750    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766410    5.512131   12.544147    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.485743    5.112543   13.329682    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.173050    4.766050   14.157042    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662104    6.596301   14.964131    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870314    4.394824   14.984424    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.365933    6.208549   15.788067    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097964    5.834935   16.587975    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.771123    5.504783   17.539580    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.470534    5.145326   18.351828    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.183449    4.742801   19.090269    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.906364    7.005256   19.066041    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:15:19  -112.416582  -2.96
iter:   2 04:15:52  -112.404674  -3.53  -2.86
iter:   3 04:16:26  -112.381581c -4.17  -3.02
iter:   4 04:16:59  -112.379463c -4.58  -3.10
iter:   5 04:17:31  -112.372657c -5.00  -3.27
iter:   6 04:18:04  -112.371848c -5.17  -3.52
iter:   7 04:18:37  -112.371464c -5.34  -3.65
iter:   8 04:19:09  -112.371471c -5.69  -3.78
iter:   9 04:19:40  -112.371287c -5.91  -3.90
iter:  10 04:20:13  -112.372216c -5.94  -4.00c
iter:  11 04:20:45  -112.371209c -6.35  -3.97
iter:  12 04:21:17  -112.371496c -6.56  -4.05c
iter:  13 04:21:49  -112.371411c -6.83  -4.27c
iter:  14 04:22:21  -112.371346c -6.90  -4.40c
iter:  15 04:22:53  -112.371297c -7.06  -4.57c
iter:  16 04:23:25  -112.371384c -7.42c -4.66c

Converged after 16 iterations.

Dipole moment: (-0.881525, -2.379575, 0.217452) |e|*Ang

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

Kinetic:       -199.372413
Potential:      +34.711599
External:        +0.000000
XC:             +55.882211
Entropy (-ST):   -2.098423
Local:           -2.543569
--------------------------
Free energy:   -113.420595
Extrapolated:  -112.371384

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46952    1.45547
  0   288     -0.44896    1.37033
  0   289     -0.42065    1.24230
  0   290     -0.39480    1.11745

  1   287     -0.44017    1.33180
  1   288     -0.42816    1.27735
  1   289     -0.39337    1.11040
  1   290     -0.38491    1.06841


Fermi level: -0.37120

No gap

Forces in eV/Ang:
  0 Pd    0.02320   -0.01496   -0.03842
  1 Au    0.02981   -0.00194   -0.00043
  2 Pd    0.00272   -0.00007   -0.00489
  3 Pd    0.00017   -0.00025    0.00246
  4 Pd    0.00400   -0.02726   -0.02613
  5 Pd    0.00750   -0.01915    0.00516
  6 Au    0.00675    0.00383    0.03960
  7 Pd    0.00031   -0.00759    0.01036
  8 Pd   -0.01765    0.02969    0.00520
  9 Pd    0.00686    0.00204    0.03138
 10 Pd   -0.02069    0.02444   -0.00357
 11 Au   -0.01844    0.01086   -0.01629
 12 Pd    0.00628    0.00773    0.02569
 13 Pd   -0.02396    0.00872    0.00634
 14 Pd    0.01306   -0.02078    0.01871
 15 Pd    0.01348    0.00951    0.02762
 16 Au    0.00829    0.00145   -0.00687
 17 Pd    0.00569   -0.00255   -0.00127
 18 Pd   -0.02689   -0.00851   -0.01885
 19 Pd    0.01114   -0.01043   -0.00295
 20 Pd   -0.00109   -0.00264    0.00034
 21 Au    0.00917   -0.00972   -0.00405
 22 Pd   -0.01173   -0.00888   -0.02657
 23 Pd   -0.01271   -0.00290   -0.01568
 24 Pd    0.00070    0.00390   -0.00387
 25 Pd    0.00274    0.00918    0.01324
 26 Pd    0.00980    0.00342   -0.00934
 27 Pd    0.01583    0.00245    0.00269
 28 Pd   -0.01966   -0.00151    0.00708
 29 Pd   -0.01122    0.01103   -0.01213
 30 Pd   -0.00668   -0.00746   -0.01827
 31 Pd   -0.00097   -0.01308    0.01095
 32 Pd   -0.00679   -0.01004    0.00848
 33 Pd    0.01856   -0.01126   -0.02330
 34 Pd   -0.00180    0.00538   -0.00133
 35 Au   -0.01800    0.01385    0.02173
 36 Au    0.01186    0.00879   -0.01045
 37 Au    0.00086    0.00489   -0.02457
 38 Au   -0.00147    0.01108    0.00358

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     9.271     9.271   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     49.221    49.221   1.1% |
Hamiltonian:                                 8.436     0.046   0.0% |
 Atomic:                                     1.179     0.258   0.0% |
  XC Correction:                             0.921     0.921   0.0% |
 Calculate atomic Hamiltonians:              3.742     3.742   0.1% |
 Communicate:                                0.367     0.367   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.028     0.028   0.0% |
 XC 3D grid:                                 3.073     3.073   0.1% |
LCAO initialization:                        69.838     0.627   0.0% |
 LCAO eigensolver:                           5.611     0.001   0.0% |
  Calculate projections:                     0.046     0.046   0.0% |
  DenseAtomicCorrection:                     0.045     0.045   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.304     0.304   0.0% |
  Potential matrix:                          5.156     5.156   0.1% |
  Sum over cells:                            0.052     0.052   0.0% |
 LCAO to grid:                              62.131    62.131   1.4% ||
 Set positions (LCAO WFS):                   1.469     0.356   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.717     0.717   0.0% |
  ST tci:                                    0.284     0.284   0.0% |
  mktci:                                     0.111     0.111   0.0% |
PWDescriptor:                                0.479     0.479   0.0% |
Redistribute:                                0.016     0.016   0.0% |
SCF-cycle:                                4200.957    60.007   1.4% ||
 Davidson:                                3631.727   699.388  16.0% |-----|
  Apply H:                                 385.123   378.453   8.7% |--|
   HMM T:                                    6.671     6.671   0.2% |
  Subspace diag:                           629.838     0.027   0.0% |
   calc_h_matrix:                          469.285    90.735   2.1% ||
    Apply H:                               378.550   371.752   8.5% |--|
     HMM T:                                  6.798     6.798   0.2% |
   diagonalize:                             11.098    11.098   0.3% |
   rotate_psi:                             149.428   149.428   3.4% ||
  calc. matrices:                         1315.127   558.846  12.8% |----|
   Apply H:                                756.281   743.263  17.0% |------|
    HMM T:                                  13.019    13.019   0.3% |
  diagonalize:                             307.037   307.037   7.0% |--|
  rotate_psi:                              295.213   295.213   6.8% |--|
 Density:                                  301.542     0.005   0.0% |
  Atomic density matrices:                   1.055     1.055   0.0% |
  Mix:                                     120.650   120.650   2.8% ||
  Multipole moments:                         0.077     0.077   0.0% |
  Pseudo density:                          179.755   179.750   4.1% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              194.929     1.263   0.0% |
  Atomic:                                   27.598     8.684   0.2% |
   XC Correction:                           18.914    18.914   0.4% |
  Calculate atomic Hamiltonians:            93.461    93.461   2.1% ||
  Communicate:                               7.500     7.500   0.2% |
  Poisson:                                   0.704     0.704   0.0% |
  XC 3D grid:                               64.403    64.403   1.5% ||
 Orthonormalize:                            12.753     0.002   0.0% |
  calc_s_matrix:                             1.868     1.868   0.0% |
  inverse-cholesky:                          0.169     0.169   0.0% |
  projections:                               7.284     7.284   0.2% |
  rotate_psi_s:                              3.430     3.430   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      24.685    24.685   0.6% |
-------------------------------------------------------------------
Total:                                              4362.903 100.0%

Memory usage: 931.73 MiB
Date: Mon Mar 27 04:23:35 2023
