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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 06:35:31 2023
Arch:   x86_64
Pid:    6199
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 173.89 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              
                          Au                   
                   Pd                          
             Pd     Pd      Au     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd             Pd                   
                   Pd     Au                   
             Au     Pd             Pd          
              Pd      Pd    PPd                
        Pd             Pd             Au       
                APd    Pd       Pd             
           Au                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Pd     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 Au     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 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 Pd     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 Au    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 Au     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     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 Pd     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 06:37:44  -145.230417
iter:   2 06:38:31  -135.810114  -1.30  -1.20
iter:   3 06:39:13  -131.324496  -1.61  -1.27
iter:   4 06:39:59  -165.489657  -0.67  -1.30
iter:   5 06:40:47  -122.033653  -0.98  -1.28
iter:   6 06:41:35  -117.203679  -1.75  -1.74
iter:   7 06:42:24  -115.389435  -2.34  -1.78
iter:   8 06:43:11  -112.981863  -2.04  -1.85
iter:   9 06:44:00  -112.410921  -2.29  -1.95
iter:  10 06:44:46  -112.736699  -2.70  -2.07
iter:  11 06:45:34  -112.264019  -2.99  -2.07
iter:  12 06:46:21  -112.186040  -3.15  -2.19
iter:  13 06:47:09  -112.248156c -3.02  -2.25
iter:  14 06:47:56  -112.113466c -3.49  -2.31
iter:  15 06:48:44  -112.031345c -3.48  -2.42
iter:  16 06:49:32  -111.985528c -3.41  -2.61
iter:  17 06:50:20  -111.952455c -3.45  -2.74
iter:  18 06:51:08  -111.950828c -4.29  -3.07
iter:  19 06:51:54  -111.949381c -4.69  -3.08
iter:  20 06:52:42  -111.946536c -5.01  -3.15
iter:  21 06:53:28  -111.947225c -4.96  -3.24
iter:  22 06:54:15  -111.945847c -5.22  -3.27
iter:  23 06:55:02  -111.945776c -5.35  -3.35
iter:  24 06:55:50  -111.945810c -5.67  -3.41
iter:  25 06:56:38  -111.946386c -5.53  -3.49
iter:  26 06:57:23  -111.946444c -5.32  -3.48
iter:  27 06:58:13  -111.946169c -6.04  -3.79
iter:  28 06:59:01  -111.946145c -6.17  -3.92
iter:  29 06:59:52  -111.945897c -6.16  -4.01c
iter:  30 07:00:55  -111.945919c -6.29  -4.12c
iter:  31 07:01:52  -111.945849c -6.72  -4.24c
iter:  32 07:02:29  -111.945803c -6.94  -4.34c
iter:  33 07:03:04  -111.945830c -7.41c -4.45c

Converged after 33 iterations.

Dipole moment: (-0.397175, 0.608796, -0.117004) |e|*Ang

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

Kinetic:       -188.324446
Potential:      +23.464626
External:        +0.000000
XC:             +56.783784
Entropy (-ST):   -2.171681
Local:           -2.783954
--------------------------
Free energy:   -113.031670
Extrapolated:  -111.945830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38758    1.41098
  0   291     -0.38372    1.39479
  0   292     -0.33678    1.18078
  0   293     -0.32201    1.10848

  1   290     -0.37772    1.36920
  1   291     -0.34329    1.21205
  1   292     -0.31977    1.09743
  1   293     -0.29678    0.98279


Fermi level: -0.30023

No gap

Forces in eV/Ang:
  0 Pd    0.13560    0.09090    0.57282
  1 Pd   -0.05030    0.07829    0.38618
  2 Au    0.36971   -0.00481   -0.57632
  3 Au    0.01187   -0.14423   -0.61673
  4 Pd    0.11006   -0.01599   -0.21109
  5 Pd    0.26973   -0.21884   -0.22902
  6 Pd   -0.35927    0.21231   -0.09708
  7 Pd   -0.29533    0.08521   -0.11205
  8 Au    0.04934   -0.01447    0.46092
  9 Pd    0.00680   -0.19977    0.31549
 10 Pd    0.08019    0.05089   -0.07774
 11 Pd    0.02838   -0.24952   -0.05722
 12 Au   -0.00686   -0.04973   -0.03783
 13 Pd    0.04130   -0.14908   -0.24779
 14 Pd   -0.07552   -0.02060    0.15243
 15 Pd   -0.06607    0.24099    0.08416
 16 Au   -0.08553    0.22084   -0.03296
 17 Pd   -0.09497   -0.06454   -0.00605
 18 Pd    0.34940    0.10747    0.40493
 19 Pd    0.25489   -0.18591    0.32789
 20 Pd    0.04658   -0.09243   -0.02928
 21 Pd   -0.09713    0.01780   -0.03209
 22 Pd   -0.19243    0.18554    0.07514
 23 Pd    0.03795    0.02170   -0.08855
 24 Pd   -0.26199    0.07406    0.15474
 25 Au   -0.08181   -0.05410   -0.47887
 26 Pd    0.24219   -0.06105    0.08460
 27 Pd   -0.17753   -0.07477   -0.19406
 28 Pd   -0.26379    0.18335    0.26444
 29 Pd    0.24184    0.21760    0.24043
 30 Pd   -0.11087    0.09849   -0.17929
 31 Pd    0.06888   -0.10480    0.01675
 32 Pd    0.10260    0.12258   -0.05713
 33 Pd   -0.31028   -0.08873   -0.11352
 34 Au    0.24457   -0.10300   -0.01640
 35 Pd    0.26446   -0.00237    0.20594
 36 Pd   -0.19020   -0.00554   -0.12177
 37 Au   -0.11760   -0.10246    0.24618
 38 Pd   -0.10675   -0.00697   -0.39312

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293207    0.009090   10.126296    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069449    2.206041   10.107632    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.624370    4.029574   10.830607    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.793754    1.817420   10.826566    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290654    3.662087   11.686355    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.511788    1.443590   11.684563    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935968    3.318548   12.516981    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147531    1.107627   12.515485    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.694917    2.929502   13.392006    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895831    0.712761   13.377463    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390250    2.569669   14.157365    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590237    0.341417   14.159417    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.073794    2.193239   14.980582    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283777   -0.014908   14.959586    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785015    1.829783   15.818832    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580792    4.054153   15.812006    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.476262    1.487558   16.619518    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.270150    3.657232   16.622209    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212003    1.109853   17.482532    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997385    3.278726   17.474828    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899809    0.723494   18.258336    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680270    2.932729   18.258055    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568156    0.384923   19.088003    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386027    2.566750   19.071635    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.843113    4.403829   10.084488    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.655963    6.589225   10.021127    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.406450    6.222161   10.896699    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056726    5.854421   11.688058    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740349    5.513863   12.553133    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508999    5.150920   13.369957    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165977    4.772641   14.147210    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.671032    6.584154   14.986039    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879572    4.408681   14.978651    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.351203    6.219392   15.792238    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.098937    5.851598   16.621174    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793174    5.495291   17.462634    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465796    5.128606   18.249088    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.165303    4.752545   19.105107    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.961221    6.960306   19.041177    ( 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 07:04:00  -115.360555  -1.45
iter:   2 07:04:36  -120.687049  -1.84  -1.97
iter:   3 07:05:13  -113.919827  -2.12  -1.78
iter:   4 07:05:49  -112.452102  -2.73  -2.11
iter:   5 07:06:25  -112.388796  -3.07  -2.45
iter:   6 07:07:01  -112.310152c -3.31  -2.48
iter:   7 07:07:36  -112.224919c -3.51  -2.59
iter:   8 07:08:11  -112.216395c -3.72  -2.83
iter:   9 07:08:48  -112.214639c -4.40  -2.96
iter:  10 07:09:23  -112.210923c -4.70  -2.99
iter:  11 07:10:00  -112.206733c -4.63  -3.08
iter:  12 07:10:36  -112.208726c -4.67  -3.22
iter:  13 07:11:13  -112.207660c -5.01  -3.26
iter:  14 07:11:49  -112.207599c -5.15  -3.44
iter:  15 07:12:25  -112.207570c -5.27  -3.59
iter:  16 07:13:01  -112.207128c -5.49  -3.65
iter:  17 07:13:37  -112.206610c -5.68  -3.62
iter:  18 07:14:13  -112.206385c -6.05  -3.80
iter:  19 07:14:49  -112.206158c -6.09  -3.86
iter:  20 07:15:25  -112.206077c -6.37  -3.91
iter:  21 07:16:01  -112.206005c -6.60  -4.02c
iter:  22 07:16:37  -112.206080c -6.64  -4.08c
iter:  23 07:17:13  -112.206242c -6.50  -4.24c
iter:  24 07:17:50  -112.206215c -6.94  -4.42c
iter:  25 07:18:27  -112.206236c -7.33  -4.55c
iter:  26 07:19:03  -112.206210c -7.24  -4.59c
iter:  27 07:19:39  -112.206163c -7.51c -4.66c

Converged after 27 iterations.

Dipole moment: (-0.841521, 0.435285, -0.087434) |e|*Ang

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

Kinetic:       -193.655760
Potential:      +27.612219
External:        +0.000000
XC:             +57.740502
Entropy (-ST):   -2.171471
Local:           -2.817389
--------------------------
Free energy:   -113.291899
Extrapolated:  -112.206163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40523    1.42303
  0   291     -0.39211    1.36772
  0   292     -0.35634    1.20400
  0   293     -0.33037    1.07693

  1   290     -0.39430    1.37714
  1   291     -0.35750    1.20956
  1   292     -0.34032    1.12614
  1   293     -0.30753    0.96287


Fermi level: -0.31496

No gap

Forces in eV/Ang:
  0 Pd    0.04706    0.03670    0.22001
  1 Pd   -0.03955    0.06485    0.15960
  2 Au    0.03875   -0.04998   -0.11069
  3 Au    0.13599    0.00515   -0.09471
  4 Pd   -0.08146    0.01259   -0.16397
  5 Pd   -0.11307    0.06449   -0.11331
  6 Pd    0.04620   -0.02593    0.03774
  7 Pd    0.00919    0.01310    0.07393
  8 Au    0.01802   -0.03200   -0.24256
  9 Pd   -0.01562   -0.01616   -0.12666
 10 Pd    0.00101    0.02197   -0.06278
 11 Pd    0.08150    0.03328   -0.00775
 12 Au   -0.01012    0.02849    0.05448
 13 Pd   -0.05269    0.05563    0.02136
 14 Pd   -0.05246   -0.00190    0.09951
 15 Pd   -0.03428    0.05366    0.06208
 16 Au    0.04333   -0.10819   -0.06248
 17 Pd    0.09977    0.03629   -0.00731
 18 Pd    0.15783    0.07676    0.12969
 19 Pd    0.06739   -0.00235    0.19020
 20 Pd    0.06268   -0.05569    0.05700
 21 Pd   -0.02752    0.01247    0.05681
 22 Pd   -0.08309    0.01175   -0.05122
 23 Pd   -0.00989    0.01748   -0.03445
 24 Pd   -0.06233    0.01302    0.15269
 25 Au    0.10447   -0.09559   -0.10767
 26 Pd    0.00334    0.04283   -0.01561
 27 Pd   -0.13327   -0.06541   -0.12044
 28 Pd    0.06456   -0.02383   -0.10432
 29 Pd   -0.03370   -0.08378   -0.10067
 30 Pd   -0.00217    0.01017    0.03303
 31 Pd   -0.09378    0.01683    0.06793
 32 Pd   -0.05831   -0.02397    0.07341
 33 Pd    0.09296    0.02879    0.06284
 34 Au   -0.01027   -0.03538   -0.05659
 35 Pd    0.08720   -0.00474    0.15692
 36 Pd   -0.01318   -0.00618    0.00425
 37 Au   -0.10693   -0.01198    0.04609
 38 Pd   -0.12593   -0.01712   -0.21296

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300993    0.014890   10.161571    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.064075    2.214777   10.132683    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.635517    4.023861   10.807571    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.809276    1.815351   10.804586    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283507    3.663210   11.664027    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.504015    1.446831   11.667606    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.934573    3.319527   12.519446    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143144    1.110665   12.521747    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.697850    2.925635   13.373170    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894198    0.707275   13.369000    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391836    2.573076   14.148872    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599929    0.340582   14.157494    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.072530    2.195531   14.986018    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278605   -0.011385   14.957442    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777725    1.829191   15.832829    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575721    4.064616   15.820537    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.479569    1.479436   16.611882    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279636    3.660131   16.621276    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.236179    1.120465   17.504560    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009648    3.275049   17.502252    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907718    0.715530   18.264213    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675390    2.934459   18.263859    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555273    0.389651   19.083619    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385610    2.569116   19.066133    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.831290    4.406654   10.104512    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666217    6.577474   10.000219    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.411271    6.225860   10.896496    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.038469    5.845687   11.670941    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742773    5.514547   12.546247    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.509646    5.145485   13.363041    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163697    4.775593   14.147636    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661742    6.584124   14.993991    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874893    4.408234   14.985863    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.355969    6.221003   15.797226    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.102270    5.845725   16.614504    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.807842    5.494715   17.484074    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.460821    5.127809   18.247331    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.151111    4.749316   19.114813    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.945090    6.958251   19.009994    ( 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 07:20:35  -113.359770  -2.07
iter:   2 07:21:11  -113.656793  -2.22  -2.17
iter:   3 07:21:47  -113.721812  -2.65  -2.20
iter:   4 07:22:23  -112.315315  -3.20  -2.13
iter:   5 07:22:59  -112.290164  -4.03  -2.84
iter:   6 07:23:36  -112.282275c -4.30  -2.96
iter:   7 07:24:11  -112.279313c -4.36  -3.06
iter:   8 07:24:48  -112.275702c -4.58  -3.19
iter:   9 07:25:24  -112.275053c -4.97  -3.32
iter:  10 07:26:00  -112.275690c -5.26  -3.42
iter:  11 07:26:36  -112.274914c -5.37  -3.50
iter:  12 07:27:13  -112.275222c -5.52  -3.68
iter:  13 07:27:49  -112.274940c -5.81  -3.82
iter:  14 07:28:26  -112.274802c -6.20  -3.96
iter:  15 07:29:03  -112.274520c -5.95  -4.01c
iter:  16 07:29:39  -112.274388c -6.42  -4.15c
iter:  17 07:30:16  -112.274456c -6.83  -4.19c
iter:  18 07:30:53  -112.274398c -7.01  -4.21c
iter:  19 07:31:44  -112.274424c -6.88  -4.37c
iter:  20 07:32:35  -112.274452c -7.31  -4.50c
iter:  21 07:33:28  -112.274466c -7.42c -4.59c

Converged after 21 iterations.

Dipole moment: (-1.402113, 0.048110, -0.040486) |e|*Ang

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

Kinetic:       -195.329643
Potential:      +28.913150
External:        +0.000000
XC:             +58.029242
Entropy (-ST):   -2.163416
Local:           -2.805506
--------------------------
Free energy:   -113.356174
Extrapolated:  -112.274466

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41363    1.42580
  0   291     -0.39728    1.35658
  0   292     -0.36994    1.23200
  0   293     -0.33496    1.06131

  1   290     -0.40069    1.37139
  1   291     -0.36635    1.21495
  1   292     -0.34860    1.12888
  1   293     -0.31257    0.94948


Fermi level: -0.32268

No gap

Forces in eV/Ang:
  0 Pd    0.04402    0.01909    0.06723
  1 Pd    0.02268   -0.00489    0.07566
  2 Au   -0.02081    0.00076   -0.09369
  3 Au    0.01369   -0.00848   -0.06062
  4 Pd   -0.05549    0.00399   -0.05796
  5 Pd   -0.06002    0.05375   -0.04288
  6 Pd    0.05790   -0.03818    0.10413
  7 Pd    0.04242   -0.01707    0.11085
  8 Au   -0.03472   -0.00884   -0.07039
  9 Pd   -0.00380    0.02505   -0.07778
 10 Pd   -0.02994    0.04233   -0.02346
 11 Pd   -0.01968    0.06196   -0.01818
 12 Au    0.02156    0.00661    0.05228
 13 Pd    0.01419    0.01871    0.00580
 14 Pd    0.00731    0.01293   -0.04313
 15 Pd   -0.01009   -0.06643   -0.04628
 16 Au    0.05986    0.00906   -0.01113
 17 Pd    0.03538   -0.00553    0.00287
 18 Pd    0.04908    0.04449    0.03400
 19 Pd    0.00004    0.06978    0.12597
 20 Pd    0.04087   -0.02776    0.07152
 21 Pd    0.05157   -0.01503    0.04907
 22 Pd   -0.01428   -0.01799   -0.04047
 23 Pd   -0.04301   -0.00464   -0.04967
 24 Pd    0.01228   -0.00842    0.07827
 25 Au    0.10369   -0.01760   -0.03989
 26 Pd   -0.06064    0.04066   -0.04123
 27 Pd   -0.06301   -0.03268    0.01354
 28 Pd    0.03613   -0.01616   -0.05041
 29 Pd   -0.05186   -0.03005   -0.05074
 30 Pd   -0.00138   -0.02071   -0.01991
 31 Pd   -0.04552    0.00834    0.00246
 32 Pd    0.02315   -0.05446    0.02119
 33 Pd    0.04288    0.00523   -0.01569
 34 Au    0.01930   -0.02364   -0.00770
 35 Pd   -0.03364    0.00276    0.09110
 36 Pd    0.04871   -0.02417    0.04546
 37 Au   -0.06903    0.02609   -0.00745
 38 Pd   -0.11804   -0.01911   -0.08755

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.311898    0.020797   10.190193    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.065172    2.217879   10.157090    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.640077    4.021946   10.779085    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.816892    1.811808   10.781129    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273646    3.664046   11.645135    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494923    1.453921   11.652711    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939214    3.316228   12.535307    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145038    1.109990   12.539801    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.694043    2.922781   13.360661    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893119    0.707122   13.357417    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388622    2.581310   14.141496    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600560    0.347199   14.153425    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.075338    2.196820   14.995553    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279431   -0.008855   14.954979    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775526    1.830760   15.832651    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571713    4.060558   15.817258    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.489028    1.480342   16.607174    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287370    3.659605   16.621331    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.255802    1.132127   17.521702    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.016594    3.282555   17.534611    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917243    0.707520   18.276952    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680612    2.932932   18.273087    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.546578    0.390477   19.076660    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379245    2.569451   19.055645    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.826318    4.407119   10.125136    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.684874    6.570120    9.981779    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.406162    6.232757   10.890971    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020567    5.836840   11.665043    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746395    5.514228   12.538887    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.504438    5.141268   13.355367    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.161526    4.774467   14.142829    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652238    6.584292   14.997304    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877916    4.400988   14.991025    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.360952    6.221431   15.795344    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.108976    5.838964   16.610834    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.810538    5.494914   17.507705    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.464589    5.123752   18.252436    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.134323    4.751132   19.119628    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.920199    6.954523   18.981558    ( 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 07:34:48  -112.903562  -2.17
iter:   2 07:35:42  -112.762641  -2.48  -2.31
iter:   3 07:36:35  -112.357192  -3.22  -2.43
iter:   4 07:37:29  -112.406285  -3.74  -2.80
iter:   5 07:38:22  -112.326576c -4.03  -2.68
iter:   6 07:39:16  -112.316633c -4.38  -3.00
iter:   7 07:40:10  -112.313927c -4.56  -3.18
iter:   8 07:41:03  -112.313216c -4.82  -3.31
iter:   9 07:41:56  -112.313024c -5.16  -3.43
iter:  10 07:42:51  -112.313301c -5.19  -3.57
iter:  11 07:43:47  -112.313386c -5.39  -3.53
iter:  12 07:44:41  -112.312858c -5.93  -3.72
iter:  13 07:45:34  -112.312756c -6.12  -3.78
iter:  14 07:46:28  -112.312611c -5.85  -3.92
iter:  15 07:47:23  -112.312487c -6.18  -4.17c
iter:  16 07:48:17  -112.312412c -6.66  -4.25c
iter:  17 07:49:12  -112.312486c -6.89  -4.30c
iter:  18 07:50:09  -112.312382c -7.01  -4.24c
iter:  19 07:51:05  -112.312390c -7.09  -4.28c
iter:  20 07:52:01  -112.312403c -7.27  -4.48c
iter:  21 07:52:55  -112.312426c -7.46c -4.61c

Converged after 21 iterations.

Dipole moment: (-1.650532, -0.201057, -0.009363) |e|*Ang

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

Kinetic:       -196.464525
Potential:      +29.787505
External:        +0.000000
XC:             +58.227922
Entropy (-ST):   -2.151978
Local:           -2.787340
--------------------------
Free energy:   -113.388415
Extrapolated:  -112.312426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42351    1.42818
  0   291     -0.40477    1.34873
  0   292     -0.38435    1.25603
  0   293     -0.34214    1.05079

  1   290     -0.40787    1.36227
  1   291     -0.37745    1.22355
  1   292     -0.35674    1.12321
  1   293     -0.31861    0.93326


Fermi level: -0.33197

No gap

Forces in eV/Ang:
  0 Pd    0.03903    0.00170   -0.00095
  1 Pd    0.03318   -0.03013    0.02888
  2 Au   -0.04280   -0.00541   -0.05541
  3 Au   -0.01552    0.02039   -0.03536
  4 Pd   -0.01602   -0.01134    0.00801
  5 Pd    0.00701    0.02089    0.00752
  6 Pd    0.00956   -0.01648    0.05474
  7 Pd    0.01024   -0.00980    0.05118
  8 Au   -0.01565    0.01425   -0.05818
  9 Pd   -0.00670    0.01827   -0.02229
 10 Pd   -0.00876    0.01168   -0.00764
 11 Pd   -0.02988    0.02418   -0.01333
 12 Au    0.00870    0.00721    0.06884
 13 Pd   -0.00103   -0.01934    0.02088
 14 Pd    0.01684   -0.01767    0.00601
 15 Pd    0.01605   -0.02404   -0.00966
 16 Au    0.03057   -0.01240   -0.00984
 17 Pd    0.00610    0.01102   -0.01490
 18 Pd    0.00331    0.00477   -0.01949
 19 Pd    0.00922    0.03822    0.05392
 20 Pd    0.00705    0.00499    0.01474
 21 Pd    0.03684   -0.01576    0.00155
 22 Pd    0.01486   -0.02724   -0.03805
 23 Pd   -0.03252   -0.01387   -0.00293
 24 Pd    0.03672   -0.00348    0.01259
 25 Au    0.02024    0.01601   -0.00963
 26 Pd   -0.03290    0.00936   -0.04384
 27 Pd   -0.01089    0.00653    0.06072
 28 Pd    0.01215   -0.01013   -0.01306
 29 Pd   -0.03598    0.02300   -0.03890
 30 Pd   -0.00155   -0.00151   -0.01043
 31 Pd    0.02240   -0.00965    0.01310
 32 Pd    0.02296   -0.00358    0.02273
 33 Pd   -0.00297   -0.00842   -0.04067
 34 Au   -0.00321   -0.00690   -0.07680
 35 Pd   -0.01090   -0.01034    0.01209
 36 Pd    0.00887   -0.01692   -0.00025
 37 Au   -0.03089    0.02335   -0.00897
 38 Pd   -0.06744    0.01183    0.05342

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320751    0.023187   10.201575    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069198    2.215648   10.170039    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.637296    4.020144   10.761495    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.818275    1.813237   10.767423    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268664    3.662806   11.639039    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493449    1.458289   11.648018    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940722    3.313770   12.546376    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145802    1.109015   12.551281    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.691485    2.923592   13.348791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891805    0.708560   13.351446    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387037    2.585233   14.137702    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597807    0.351395   14.150383    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076998    2.198241   15.007512    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278992   -0.010773   14.956515    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776342    1.828638   15.835247    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572272    4.058008   15.816308    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.495500    1.478411   16.603873    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290819    3.661162   16.619226    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.264054    1.136804   17.526193    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.021255    3.288649   17.552894    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921325    0.705309   18.282435    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686036    2.930689   18.275980    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544807    0.387878   19.069616    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373447    2.567964   19.052082    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.828318    4.407209   10.134037    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.692829    6.569196    9.973060    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.401563    6.235882   10.883953    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012667    5.834594   11.669607    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748619    5.513219   12.535197    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498944    5.143214   13.348081    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160360    4.774520   14.140034    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652188    6.582830   15.000727    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881375    4.399035   14.995944    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.361624    6.220404   15.789777    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.110910    5.835649   16.598906    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.811806    5.493502   17.517479    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465733    5.120453   18.253144    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.124551    4.754137   19.121059    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.903468    6.955022   18.978064    ( 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 07:54:17  -112.402139  -2.76
iter:   2 07:55:06  -112.431035  -3.32  -2.76
iter:   3 07:55:55  -112.485871c -3.65  -2.71
iter:   4 07:56:42  -112.329950c -4.15  -2.59
iter:   5 07:57:31  -112.327579c -4.68  -3.28
iter:   6 07:58:22  -112.325450c -4.81  -3.34
iter:   7 07:59:13  -112.324679c -5.13  -3.49
iter:   8 08:00:05  -112.324298c -5.48  -3.60
iter:   9 08:00:55  -112.324149c -5.53  -3.75
iter:  10 08:01:47  -112.325488c -5.71  -3.87
iter:  11 08:02:38  -112.324182c -6.11  -3.68
iter:  12 08:03:30  -112.324202c -6.51  -4.04c
iter:  13 08:04:21  -112.324136c -6.54  -4.13c
iter:  14 08:05:14  -112.324129c -6.52  -4.25c
iter:  15 08:06:06  -112.324068c -6.92  -4.45c
iter:  16 08:06:58  -112.324001c -7.02  -4.52c
iter:  17 08:07:50  -112.324048c -7.33  -4.33c
iter:  18 08:08:41  -112.324017c -7.59c -4.58c

Converged after 18 iterations.

Dipole moment: (-1.822800, -0.253992, -0.002748) |e|*Ang

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

Kinetic:       -196.783732
Potential:      +30.020659
External:        +0.000000
XC:             +58.293861
Entropy (-ST):   -2.146665
Local:           -2.781472
--------------------------
Free energy:   -113.397350
Extrapolated:  -112.324017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42767    1.42615
  0   291     -0.40865    1.34526
  0   292     -0.39086    1.26466
  0   293     -0.34662    1.04987

  1   290     -0.41104    1.35574
  1   291     -0.38210    1.22346
  1   292     -0.36063    1.11941
  1   293     -0.32218    0.92786


Fermi level: -0.33664

No gap

Forces in eV/Ang:
  0 Pd    0.01094   -0.00779   -0.00678
  1 Pd    0.01821   -0.01358    0.00832
  2 Au   -0.01022   -0.00243   -0.02673
  3 Au   -0.00490    0.00943   -0.01498
  4 Pd   -0.00587   -0.00240    0.02176
  5 Pd    0.01947   -0.00711    0.00979
  6 Pd   -0.01510   -0.00016    0.02204
  7 Pd    0.00122   -0.00165    0.03093
  8 Au   -0.00090    0.01524   -0.00686
  9 Pd   -0.01110    0.02213    0.00590
 10 Pd   -0.00207    0.00265    0.00516
 11 Pd   -0.02628    0.01224   -0.01584
 12 Au    0.00920   -0.00268    0.03513
 13 Pd    0.01818   -0.00785   -0.00463
 14 Pd    0.01911    0.00037   -0.00119
 15 Pd    0.01392   -0.02329   -0.01727
 16 Au    0.00901    0.00085   -0.01180
 17 Pd   -0.01181    0.00816    0.00463
 18 Pd   -0.02383   -0.02150    0.00754
 19 Pd    0.00218    0.02225    0.02655
 20 Pd   -0.00743    0.00908    0.00177
 21 Pd    0.01853   -0.01329   -0.01049
 22 Pd    0.01168   -0.02747   -0.03071
 23 Pd   -0.00773   -0.00630    0.01102
 24 Pd    0.00852    0.00736   -0.00459
 25 Au   -0.00773    0.01620    0.00680
 26 Pd   -0.00136   -0.00109   -0.02539
 27 Pd    0.01588    0.01712    0.03590
 28 Pd   -0.00405    0.00489    0.00908
 29 Pd   -0.01329    0.01649   -0.03414
 30 Pd   -0.01742   -0.01182   -0.01769
 31 Pd    0.02255   -0.00652    0.00329
 32 Pd    0.03753   -0.01413    0.00598
 33 Pd   -0.01336   -0.01095   -0.02875
 34 Au    0.00285    0.00703    0.01408
 35 Pd   -0.01996    0.00673   -0.00384
 36 Pd   -0.00659   -0.00245   -0.01150
 37 Au   -0.00687    0.01286   -0.01388
 38 Pd   -0.03024    0.00162    0.03692

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.947    15.947   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     77.925    77.925   1.4% ||
Hamiltonian:                                14.866     0.068   0.0% |
 Atomic:                                     5.028     4.283   0.1% |
  XC Correction:                             0.745     0.745   0.0% |
 Calculate atomic Hamiltonians:              6.388     6.388   0.1% |
 Communicate:                                0.022     0.022   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 3.306     3.306   0.1% |
LCAO initialization:                        66.829     0.387   0.0% |
 LCAO eigensolver:                           5.443     0.002   0.0% |
  Calculate projections:                     0.059     0.059   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.548     0.548   0.0% |
  Orbital Layouts:                           0.604     0.604   0.0% |
  Potential matrix:                          4.156     4.156   0.1% |
  Sum over cells:                            0.049     0.049   0.0% |
 LCAO to grid:                              59.790    59.790   1.1% |
 Set positions (LCAO WFS):                   1.210     0.289   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.633     0.633   0.0% |
  ST tci:                                    0.223     0.223   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.731     0.731   0.0% |
Redistribute:                                0.140     0.140   0.0% |
SCF-cycle:                                5402.054   177.341   3.2% ||
 Davidson:                                4524.691   870.394  15.5% |-----|
  Apply H:                                 483.480   472.297   8.4% |--|
   HMM T:                                   11.183    11.183   0.2% |
  Subspace diag:                           788.033     0.037   0.0% |
   calc_h_matrix:                          581.909   114.724   2.0% ||
    Apply H:                               467.184   455.799   8.1% |--|
     HMM T:                                 11.386    11.386   0.2% |
   diagonalize:                             22.547    22.547   0.4% |
   rotate_psi:                             183.541   183.541   3.3% ||
  calc. matrices:                         1684.736   731.756  13.0% |----|
   Apply H:                                952.980   930.900  16.6% |------|
    HMM T:                                  22.080    22.080   0.4% |
  diagonalize:                             384.946   384.946   6.9% |--|
  rotate_psi:                              313.103   313.103   5.6% |-|
 Density:                                  428.529     0.008   0.0% |
  Atomic density matrices:                   1.469     1.469   0.0% |
  Mix:                                     173.295   173.295   3.1% ||
  Multipole moments:                         0.099     0.099   0.0% |
  Pseudo density:                          253.659   253.651   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              255.465     1.604   0.0% |
  Atomic:                                   41.322    24.481   0.4% |
   XC Correction:                           16.841    16.841   0.3% |
  Calculate atomic Hamiltonians:           135.008   135.008   2.4% ||
  Communicate:                               0.235     0.235   0.0% |
  Poisson:                                   0.982     0.982   0.0% |
  XC 3D grid:                               76.314    76.314   1.4% ||
 Orthonormalize:                            16.026     0.003   0.0% |
  calc_s_matrix:                             2.164     2.164   0.0% |
  inverse-cholesky:                          0.452     0.452   0.0% |
  projections:                               9.647     9.647   0.2% |
  rotate_psi_s:                              3.761     3.761   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.286    29.286   0.5% |
-------------------------------------------------------------------
Total:                                              5607.779 100.0%

Memory usage: 950.27 MiB
Date: Mon Mar 27 08:08:58 2023
