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

User:   lacmarco@node027.cluster
Date:   Thu Mar 23 16:34:09 2023
Arch:   x86_64
Pid:    66204
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: -10381091.531122

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): 41564, 41666
  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*54*135 grid
  Fine grid: 84*108*270 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*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.47 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:37:33  -176.983634
iter:   2 16:38:41  -166.221789  -1.32  -1.21
iter:   3 16:39:48  -174.967262  -1.45  -1.27
iter:   4 16:40:56  -167.425756  -1.22  -1.24
iter:   5 16:42:04  -154.077801  -0.61  -1.31
iter:   6 16:43:11  -144.446844  -1.68  -1.71
iter:   7 16:44:18  -139.792257  -1.92  -1.80
iter:   8 16:45:26  -138.927169  -2.24  -1.83
iter:   9 16:46:34  -139.133781  -2.41  -1.93
iter:  10 16:47:43  -137.443770  -2.31  -1.96
iter:  11 16:48:51  -137.265606  -2.75  -2.14
iter:  12 16:50:00  -137.229289c -2.99  -2.23
iter:  13 16:51:09  -137.094024c -3.31  -2.26
iter:  14 16:52:19  -137.336964c -3.17  -2.34
iter:  15 16:53:28  -136.983030c -3.10  -2.31
iter:  16 16:54:37  -136.917535  -3.60  -2.50
iter:  17 16:55:46  -136.927145c -3.99  -2.66
iter:  18 16:56:55  -136.905386c -4.18  -2.72
iter:  19 16:58:05  -136.903750c -3.89  -2.81
iter:  20 16:59:14  -136.911834c -4.19  -2.97
iter:  21 17:00:23  -136.895644c -4.81  -2.93
iter:  22 17:01:32  -136.890505c -5.15  -3.13
iter:  23 17:02:40  -136.889203c -4.78  -3.30
iter:  24 17:03:49  -136.888432c -5.19  -3.55
iter:  25 17:04:58  -136.888313c -6.20  -3.67
iter:  26 17:06:07  -136.887722c -5.89  -3.73
iter:  27 17:07:16  -136.890030c -6.15  -3.79
iter:  28 17:08:25  -136.887852c -6.07  -3.63
iter:  29 17:09:33  -136.888055c -6.70  -3.93
iter:  30 17:10:41  -136.888190c -6.54  -4.04c
iter:  31 17:11:50  -136.888277c -7.05  -4.16c
iter:  32 17:12:58  -136.888275c -7.35  -4.28c
iter:  33 17:14:06  -136.888106c -6.79  -4.29c
iter:  34 17:15:15  -136.888471c -7.20  -4.37c
iter:  35 17:16:23  -136.888249c -7.77c -4.42c

Converged after 35 iterations.

Dipole moment: (-157.278808, -0.391281, -0.041882) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -223.063736
Potential:      +22.847727
External:        +0.000000
XC:             +68.115837
Entropy (-ST):   -2.633133
Local:           -3.471510
--------------------------
Free energy:   -138.204816
Extrapolated:  -136.888249

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36260    1.46732
  0   358     -0.35408    1.43339
  0   359     -0.34012    1.37499
  0   360     -0.30962    1.23714

  1   357     -0.30727    1.22600
  1   358     -0.29262    1.15549
  1   359     -0.27628    1.07491
  1   360     -0.26531    1.02021


Fermi level: -0.26127

No gap

Forces in eV/Ang:
  0 Pd    0.12276    0.03795    0.30542
  1 Pd   -0.01849   -0.12971    0.30653
  2 Pd   -0.00513    0.00306    0.11036
  3 Pd    0.13829    0.01347   -0.10036
  4 Pd   -0.21651    0.04011   -0.31210
  5 Pd   -0.07158    0.19689   -0.30002
  6 Au   -0.19123    0.16619   -0.40315
  7 Pd   -0.27380    0.21609   -0.19902
  8 Pd    0.42243    0.00595   -0.05423
  9 Au    0.25395   -0.07147    0.06073
 10 Pd    0.03496    0.09011   -0.07326
 11 Pd   -0.00810   -0.00544    0.03646
 12 Pd   -0.27601   -0.09938   -0.15981
 13 Pd    0.03805    0.07842   -0.24945
 14 Pd    0.04068   -0.13490    0.02825
 15 Pd    0.06990    0.16271   -0.07730
 16 Au   -0.33048    0.06600   -0.25641
 17 Pd    0.02671    0.33663   -0.18601
 18 Au    0.42517   -0.17549    0.58131
 19 Au    0.14842    0.05379    0.80305
 20 Pd    0.22975   -0.17218   -0.00632
 21 Pd   -0.10093    0.07700    0.00880
 22 Pd   -0.30055   -0.02836   -0.16320
 23 Au   -0.09494    0.26684    0.38087
 24 Pd    0.15247    0.01554    0.33628
 25 Pd    0.01219   -0.13850    0.32546
 26 Pd   -0.01649    0.01056   -0.17159
 27 Pd    0.02415   -0.13754   -0.10025
 28 Pd   -0.06350   -0.05797   -0.41443
 29 Pd    0.01579    0.07978   -0.43211
 30 Au   -0.27815    0.06796   -0.19032
 31 Pd    0.00541    0.09445   -0.24807
 32 Au    0.09587   -0.24689    0.07563
 33 Pd    0.00501   -0.32739    0.07551
 34 Pd    0.15611   -0.00496    0.15405
 35 Pd   -0.22738   -0.04011    0.14938
 36 Pd   -0.02688   -0.02325   -0.09234
 37 Au    0.15015    0.23404   -0.06565
 38 Pd    0.02105   -0.15127    0.02318
 39 Pd    0.09929   -0.07601    0.17555
 40 Pd   -0.07140    0.19516    0.14199
 41 Pd   -0.21077   -0.16167    0.04322
 42 Pd    0.09102    0.03271    0.36770
 43 Au   -0.01947   -0.47618    0.67172
 44 Pd   -0.00215    0.02966   -0.09847
 45 Pd    0.21341   -0.22142   -0.03832
 46 Pd   -0.08526    0.22180   -0.30264
 47 Pd   -0.10226    0.08647   -0.49243

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293162    0.003795   10.030542    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074223    2.185674   10.030653    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587593    4.031155   10.830423    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806750    1.833551   10.809350    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259235    3.668420   11.607563    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478542    1.485452   11.608771    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.954542    3.314586   12.417845    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151099    1.120932   12.438258    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732757    2.932122   13.272123    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.920723    0.725735   13.283619    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386789    2.574097   14.089607    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587297    0.365897   14.100579    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048471    2.188707   14.900338    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284690    0.007842   14.891375    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796988    1.818715   15.738531    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595096    4.047121   15.727976    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.452652    1.472363   16.529452    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283557    3.698071   16.536492    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.220996    1.081774   17.432611    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.988507    3.303347   17.454785    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918302    0.715663   18.193234    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680421    2.939227   18.194746    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558051    0.363605   18.996933    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.373799    2.591770   19.051340    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886505    4.398844   10.033628    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667664    6.582085   10.032546    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176830    8.429196   10.802228    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385708    6.215740   10.809362    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864908    8.055901   11.597330    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077651    5.871032   11.595562    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.536222    7.702053   12.439128    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769392    5.506057   12.433353    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.290473    7.304128   13.285109    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486201    5.097433   13.285098    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.989276    6.961880   14.112338    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155741    4.759720   14.111871    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663756    6.593610   14.907086    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.886273    4.420694   14.909755    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385397    6.214367   15.738025    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.188408    8.420538   15.753261    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.068932    5.882570   16.569292    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.850182    8.045531   16.559415    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777953    5.499884   17.411249    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.562090    7.647640   17.441651    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485484    5.133138   18.184019    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.302227    7.306674   18.190035    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.169953    4.785911   18.982989    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.963439    6.971023   18.964010    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:18:13  -145.352159  -1.39
iter:   2 17:19:24  -176.697745  -1.25  -1.81
iter:   3 17:20:35  -141.608393  -1.79  -1.48
iter:   4 17:21:46  -138.159184  -2.25  -1.99
iter:   5 17:22:59  -137.591266  -2.83  -2.27
iter:   6 17:24:08  -137.785059  -3.05  -2.42
iter:   7 17:25:18  -137.305932  -3.31  -2.33
iter:   8 17:26:19  -137.279400  -4.01  -2.70
iter:   9 17:27:24  -137.258129c -3.71  -2.77
iter:  10 17:28:29  -137.255621c -4.13  -2.93
iter:  11 17:29:33  -137.252255c -4.82  -3.02
iter:  12 17:30:37  -137.248589c -4.75  -3.07
iter:  13 17:31:42  -137.248050c -4.58  -3.20
iter:  14 17:32:46  -137.248149c -5.00  -3.39
iter:  15 17:33:51  -137.255101c -5.26  -3.41
iter:  16 17:34:55  -137.247541c -5.46  -3.28
iter:  17 17:35:59  -137.247260c -5.32  -3.60
iter:  18 17:37:03  -137.247585c -5.64  -3.64
iter:  19 17:38:08  -137.247225c -5.93  -3.80
iter:  20 17:39:13  -137.246825c -6.27  -3.89
iter:  21 17:40:38  -137.247625c -6.34  -3.99
iter:  22 17:41:43  -137.246631c -6.48  -3.87
iter:  23 17:42:47  -137.246680c -6.77  -4.13c
iter:  24 17:43:52  -137.246799c -6.91  -4.22c
iter:  25 17:44:57  -137.246702c -7.17  -4.25c
iter:  26 17:46:01  -137.246626c -7.11  -4.36c
iter:  27 17:47:05  -137.246911c -7.28  -4.43c
iter:  28 17:48:09  -137.246667c -7.34  -4.35c
iter:  29 17:49:11  -137.246720c -7.62c -4.57c

Converged after 29 iterations.

Dipole moment: (-163.673336, -2.205383, -0.046352) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -230.876924
Potential:      +29.448886
External:        +0.000000
XC:             +68.929232
Entropy (-ST):   -2.625291
Local:           -3.435269
--------------------------
Free energy:   -138.559366
Extrapolated:  -137.246720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36649    1.45591
  0   358     -0.35909    1.42611
  0   359     -0.34349    1.36020
  0   360     -0.31523    1.23152

  1   357     -0.31343    1.22303
  1   358     -0.29764    1.14682
  1   359     -0.27808    1.05005
  1   360     -0.26804    0.99988


Fermi level: -0.26807

No gap

Forces in eV/Ang:
  0 Pd    0.07742   -0.01127    0.13925
  1 Pd   -0.00005   -0.10710    0.07473
  2 Pd    0.01014    0.00662   -0.00482
  3 Pd    0.06795   -0.02286   -0.02559
  4 Pd   -0.12723    0.09177   -0.22920
  5 Pd   -0.07955    0.06719   -0.22646
  6 Au   -0.02566    0.04763    0.14380
  7 Pd   -0.04459    0.00123   -0.00252
  8 Pd    0.00103   -0.02043   -0.00498
  9 Au   -0.02998    0.05009   -0.07957
 10 Pd    0.03244   -0.02463   -0.04595
 11 Pd    0.04647   -0.06431   -0.09114
 12 Pd    0.01675    0.03016    0.04315
 13 Pd   -0.00176   -0.02559    0.10278
 14 Pd   -0.19825    0.12087   -0.01804
 15 Pd   -0.04568    0.07090    0.01508
 16 Au    0.25279   -0.08007    0.12411
 17 Pd    0.08820   -0.13890    0.05460
 18 Au   -0.11688   -0.01470    0.27119
 19 Au    0.04864    0.03628    0.27843
 20 Pd    0.14218   -0.03079    0.05299
 21 Pd    0.04556    0.05454    0.02853
 22 Pd   -0.11857    0.05652   -0.14876
 23 Au   -0.09360    0.10486   -0.00631
 24 Pd    0.13691    0.00318    0.06324
 25 Pd    0.04386   -0.10036    0.07193
 26 Pd   -0.00945    0.00537   -0.00066
 27 Pd    0.00966   -0.04907    0.00075
 28 Pd   -0.12087    0.02951   -0.27293
 29 Pd   -0.05693    0.10542   -0.23549
 30 Au   -0.00591    0.02347    0.04478
 31 Pd   -0.04663    0.01455    0.01836
 32 Au   -0.00534   -0.01199   -0.07630
 33 Pd   -0.01404    0.02571   -0.02890
 34 Pd    0.03883   -0.02929   -0.05575
 35 Pd    0.08894   -0.04032   -0.04869
 36 Pd    0.10795    0.10200    0.02469
 37 Au   -0.07603   -0.14499    0.04812
 38 Pd   -0.09394    0.11086   -0.01284
 39 Pd   -0.06276    0.01306   -0.01341
 40 Pd    0.09362   -0.09716   -0.09363
 41 Pd    0.11516   -0.10887   -0.07416
 42 Pd   -0.00497   -0.06290    0.19776
 43 Au    0.01109    0.08069    0.25876
 44 Pd    0.00705   -0.11657    0.01432
 45 Pd    0.02721   -0.09209    0.02527
 46 Pd   -0.09895    0.12227   -0.11422
 47 Pd   -0.03336    0.02042   -0.18195

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305465    0.003407   10.054801    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.073752    2.169662   10.047260    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588671    4.032020   10.832626    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818316    1.831169   10.803779    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238644    3.680352   11.572430    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467272    1.498403   11.574268    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.946677    3.324437   12.424817    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138902    1.126515   12.432950    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.743508    2.929839   13.270166    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.923544    0.729898   13.275677    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391530    2.573433   14.082294    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592625    0.358106   14.090648    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.043520    2.189797   14.901454    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285438    0.006769   14.897332    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774415    1.829707   15.737094    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591418    4.059653   15.727826    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.474426    1.464494   16.537773    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294727    3.690008   16.538310    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.217782    1.075609   17.479515    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.998031    3.309018   17.508130    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.941005    0.707666   18.199381    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683305    2.947656   18.198363    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.536377    0.369618   18.975120    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.360269    2.610965   19.060172    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906638    4.399614   10.049616    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673191    6.566654   10.049295    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175290    8.430101   10.797832    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387465    6.206439   10.806929    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848923    8.057955   11.554418    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071272    5.885587   11.556660    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.528520    7.706557   12.439669    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763978    5.510165   12.429296    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.292249    7.296488   13.277931    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484656    5.092256   13.283558    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.997826    6.958268   14.109579    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160606    4.753912   14.109834    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675928    6.605165   14.907701    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.881001    4.409325   14.913831    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374746    6.223756   15.737079    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.183436    8.420180   15.756082    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.078279    5.875916   16.561720    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.858586    8.028505   16.551676    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779651    5.493219   17.444040    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.562920    7.645264   17.489350    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486269    5.120010   18.183246    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.310835    7.290142   18.192078    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.156030    4.806044   18.961779    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.956895    6.975630   18.929964    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:50:40  -139.817036  -1.86
iter:   2 17:51:40  -142.144898  -1.96  -2.05
iter:   3 17:52:40  -140.257803  -2.29  -2.00
iter:   4 17:53:53  -137.474569  -3.02  -2.06
iter:   5 17:55:11  -137.405543  -3.59  -2.75
iter:   6 17:56:14  -137.380893c -4.04  -2.83
iter:   7 17:57:18  -137.379577c -4.30  -2.97
iter:   8 17:58:21  -137.372537c -4.40  -3.06
iter:   9 17:59:24  -137.369717c -4.62  -3.16
iter:  10 18:00:24  -137.368247c -5.08  -3.32
iter:  11 18:01:22  -137.374892c -5.06  -3.39
iter:  12 18:02:26  -137.367841c -5.09  -3.33
iter:  13 18:03:29  -137.367818c -5.41  -3.49
iter:  14 18:04:32  -137.367543c -5.86  -3.73
iter:  15 18:05:35  -137.367918c -6.13  -3.76
iter:  16 18:06:38  -137.367413c -5.88  -3.87
iter:  17 18:07:42  -137.367604c -6.01  -4.04c
iter:  18 18:08:45  -137.367117c -6.57  -4.11c
iter:  19 18:09:49  -137.367461c -6.77  -4.08c
iter:  20 18:10:53  -137.367345c -6.84  -4.22c
iter:  21 18:11:56  -137.367313c -6.75  -4.35c
iter:  22 18:12:52  -137.367281c -7.31  -4.44c
iter:  23 18:13:47  -137.367451c -7.36  -4.45c
iter:  24 18:14:42  -137.367416c -7.19  -4.61c
iter:  25 18:15:36  -137.367408c -7.87c -4.98c

Converged after 25 iterations.

Dipole moment: (-164.186186, -2.503014, -0.048890) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -233.257004
Potential:      +31.285401
External:        +0.000000
XC:             +69.364605
Entropy (-ST):   -2.608892
Local:           -3.455964
--------------------------
Free energy:   -138.671853
Extrapolated:  -137.367408

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37251    1.44412
  0   358     -0.36490    1.41309
  0   359     -0.34702    1.33632
  0   360     -0.32314    1.22651

  1   357     -0.32028    1.21291
  1   358     -0.30620    1.14480
  1   359     -0.28694    1.04949
  1   360     -0.27607    0.99517


Fermi level: -0.27704

No gap

Forces in eV/Ang:
  0 Pd    0.01690   -0.05453    0.00238
  1 Pd    0.04659   -0.01466    0.01329
  2 Pd   -0.00908    0.00435   -0.05349
  3 Pd   -0.03116    0.01497   -0.02216
  4 Pd    0.02604    0.02223   -0.11099
  5 Pd   -0.01613   -0.02944   -0.11906
  6 Au   -0.03644    0.01751    0.06956
  7 Pd    0.00317    0.00164    0.12262
  8 Pd   -0.07920   -0.02246    0.02931
  9 Au   -0.05506    0.00489   -0.04402
 10 Pd   -0.01389   -0.02816   -0.02394
 11 Pd   -0.01588    0.03868   -0.04379
 12 Pd    0.01921   -0.03022    0.13403
 13 Pd    0.03683   -0.00574    0.12052
 14 Pd    0.01106    0.02192    0.03412
 15 Pd   -0.01594   -0.05156    0.02170
 16 Au    0.05715   -0.01136   -0.01208
 17 Pd    0.05220   -0.12695    0.00862
 18 Au    0.00402    0.01419    0.15375
 19 Au   -0.02988   -0.05485    0.13216
 20 Pd   -0.04771    0.04835   -0.02447
 21 Pd    0.06569   -0.00706   -0.00241
 22 Pd   -0.00670    0.06718   -0.02122
 23 Au   -0.05025    0.02405    0.01855
 24 Pd    0.05379   -0.05143   -0.01775
 25 Pd    0.06122   -0.03089   -0.03811
 26 Pd   -0.00484    0.00448    0.00036
 27 Pd   -0.01685    0.02528   -0.01681
 28 Pd   -0.03194    0.02490   -0.14391
 29 Pd   -0.02534    0.01077   -0.12407
 30 Au    0.00266    0.02686    0.05803
 31 Pd   -0.05580    0.01462    0.15327
 32 Au    0.00377    0.04180   -0.03610
 33 Pd    0.00243    0.08346   -0.00794
 34 Pd   -0.01217   -0.00885   -0.12666
 35 Pd    0.02409    0.02548   -0.08977
 36 Pd    0.02075   -0.00453    0.08651
 37 Au    0.01080   -0.03416    0.09427
 38 Pd   -0.01129    0.04673    0.01212
 39 Pd   -0.04686    0.03485   -0.02005
 40 Pd    0.04071   -0.11571   -0.18745
 41 Pd    0.13780    0.02644   -0.17473
 42 Pd    0.02692   -0.03296    0.05336
 43 Au    0.02565    0.04082    0.13665
 44 Pd   -0.02113   -0.02169    0.00450
 45 Pd   -0.05469    0.03849   -0.01336
 46 Pd   -0.06124    0.02926    0.02737
 47 Pd    0.00186   -0.01945    0.00465

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313694   -0.003984   10.067427    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079960    2.160366   10.058765    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587699    4.032977   10.827188    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.819669    1.832622   10.797442    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.232431    3.688181   11.540520    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460149    1.501211   11.541584    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.936385    3.332432   12.432117    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131681    1.131384   12.445996    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.741292    2.925931   13.272960    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.919880    0.731164   13.267409    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391656    2.570327   14.075430    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592141    0.360788   14.081416    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.041084    2.184665   14.918854    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291390    0.006552   14.913403    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768575    1.834992   15.741775    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588737    4.058758   15.729889    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.486056    1.460945   16.535798    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306370    3.673369   16.537861    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.222499    1.073283   17.524948    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.998975    3.303902   17.555512    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.945051    0.709578   18.197989    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692372    2.950564   18.199398    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.524104    0.380894   18.962445    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.347230    2.624409   19.070619    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.923206    4.392789   10.056876    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683954    6.555152   10.053802    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173860    8.431184   10.794214    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385993    6.205056   10.802451    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.838008    8.061483   11.513847    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065642    5.893204   11.520087    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.522748    7.712784   12.445721    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754241    5.514848   12.446515    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.294595    7.296671   13.271237    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484521    5.098207   13.282829    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.001033    6.955688   14.092574    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.162904    4.754989   14.098253    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682801    6.608285   14.919030    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.882546    4.403404   14.927803    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369674    6.231793   15.738753    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176285    8.424050   15.756407    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086437    5.859608   16.534266    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878444    8.024280   16.524741    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785189    5.486619   17.467653    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.566604    7.644309   17.533760    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483523    5.112704   18.182391    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.308749    7.287055   18.190426    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.141416    4.819996   18.954470    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.953597    6.975561   18.912583    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:17:25  -138.491353  -2.06
iter:   2 18:18:38  -140.312182  -2.27  -2.22
iter:   3 18:19:51  -139.083397  -2.54  -2.09
iter:   4 18:21:04  -137.466020  -3.28  -2.18
iter:   5 18:22:18  -137.453030  -3.88  -2.94
iter:   6 18:23:30  -137.438272c -4.28  -2.95
iter:   7 18:24:42  -137.435830c -4.35  -3.12
iter:   8 18:25:55  -137.432420c -4.73  -3.24
iter:   9 18:27:09  -137.431372c -5.02  -3.35
iter:  10 18:28:23  -137.430777c -5.13  -3.45
iter:  11 18:29:36  -137.431804c -5.27  -3.60
iter:  12 18:30:50  -137.430392c -5.71  -3.71
iter:  13 18:32:03  -137.431093c -5.88  -3.68
iter:  14 18:33:16  -137.430461c -5.94  -3.88
iter:  15 18:34:28  -137.430703c -6.22  -4.01c
iter:  16 18:35:43  -137.430441c -6.34  -4.08c
iter:  17 18:36:56  -137.430408c -6.53  -4.18c
iter:  18 18:38:09  -137.430137c -6.79  -4.31c
iter:  19 18:39:21  -137.430357c -7.18  -4.40c
iter:  20 18:40:28  -137.430183c -7.19  -4.46c
iter:  21 18:41:35  -137.430312c -7.41c -4.54c

Converged after 21 iterations.

Dipole moment: (-163.124793, -2.084761, -0.047590) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -236.190779
Potential:      +33.600358
External:        +0.000000
XC:             +69.910853
Entropy (-ST):   -2.593226
Local:           -3.454132
--------------------------
Free energy:   -138.726925
Extrapolated:  -137.430312

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37980    1.43750
  0   358     -0.37101    1.40126
  0   359     -0.35034    1.31115
  0   360     -0.33222    1.22718

  1   357     -0.32752    1.20477
  1   358     -0.31748    1.15622
  1   359     -0.29561    1.04813
  1   360     -0.28530    0.99663


Fermi level: -0.28598

No gap

Forces in eV/Ang:
  0 Pd   -0.00138   -0.04208   -0.03367
  1 Pd    0.03776    0.01414   -0.00442
  2 Pd   -0.01431    0.00427    0.00243
  3 Pd   -0.06469    0.02839    0.00421
  4 Pd    0.05598   -0.03056   -0.01814
  5 Pd    0.02290   -0.04411   -0.02635
  6 Au   -0.00916   -0.00264    0.04691
  7 Pd    0.01050    0.00308    0.09137
  8 Pd   -0.06932    0.01431   -0.01287
  9 Au   -0.03423    0.00935   -0.00365
 10 Pd   -0.02651    0.01564   -0.04072
 11 Pd   -0.01901    0.04691   -0.06393
 12 Pd    0.04323   -0.00028    0.10110
 13 Pd   -0.00076   -0.01425    0.09624
 14 Pd    0.04933   -0.03423    0.03273
 15 Pd    0.04820   -0.06087    0.00148
 16 Au    0.02664    0.00365   -0.01325
 17 Pd   -0.00721   -0.04290    0.00411
 18 Au   -0.04083    0.02528    0.08235
 19 Au   -0.02293   -0.00539    0.03979
 20 Pd   -0.04140   -0.00651   -0.05174
 21 Pd    0.01717   -0.03283   -0.01741
 22 Pd    0.02334    0.03303    0.00587
 23 Au    0.00228   -0.03022    0.00931
 24 Pd    0.00419   -0.03711   -0.01167
 25 Pd    0.03091    0.00098   -0.01663
 26 Pd   -0.01596    0.00779   -0.00480
 27 Pd   -0.02714    0.05211   -0.00603
 28 Pd    0.04443   -0.00142   -0.04970
 29 Pd    0.01293   -0.03858   -0.05753
 30 Au   -0.01744    0.00996    0.04764
 31 Pd   -0.00746    0.00667    0.06410
 32 Au   -0.01190    0.04565   -0.01624
 33 Pd   -0.00877    0.03666   -0.01194
 34 Pd   -0.02912    0.02239   -0.12021
 35 Pd   -0.02942    0.00218   -0.08094
 36 Pd    0.00558   -0.02548    0.07390
 37 Au    0.01290   -0.02498    0.07406
 38 Pd    0.03453   -0.03593    0.02825
 39 Pd    0.03529   -0.00264    0.00008
 40 Pd   -0.00628   -0.00839   -0.04986
 41 Pd    0.01734    0.02999   -0.05573
 42 Pd   -0.00883    0.00331   -0.01319
 43 Au   -0.00713    0.04686    0.04291
 44 Pd    0.00314    0.02506   -0.02026
 45 Pd    0.00094    0.03932   -0.04459
 46 Pd   -0.02039    0.00056    0.02800
 47 Pd    0.00329   -0.00702   -0.04400

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317976   -0.012037   10.070575    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086982    2.157046   10.064652    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585515    4.033999   10.826748    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812827    1.836798   10.795215    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.235060    3.687824   11.522947    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459597    1.498131   11.522744    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.930552    3.336191   12.440935    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128612    1.134594   12.461387    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.733453    2.926631   13.271368    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.915050    0.733341   13.263571    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388681    2.571916   14.066308    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590077    0.367069   14.068155    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045209    2.183174   14.937952    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293078    0.004454   14.931980    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770699    1.832812   15.747629    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594646    4.052097   15.730422    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.495639    1.459448   16.533998    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310269    3.662308   16.538139    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.218414    1.074893   17.558067    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.997807    3.302814   17.584569    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.944348    0.707393   18.191051    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697472    2.948109   18.197740    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.519973    0.389586   18.956005    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.341682    2.627361   19.077175    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.931847    4.385738   10.060561    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692231    6.549400   10.056128    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170865    8.432780   10.791393    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381995    6.210423   10.799729    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.838854    8.062388   11.487859    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065051    5.892150   11.494615    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.516701    7.716790   12.453847    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749718    5.517972   12.459107    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.294023    7.301488   13.266144    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482972    5.103424   13.280849    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.999429    6.957673   14.070517    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159404    4.754552   14.083458    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.687318    6.607193   14.932655    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.884388    4.396991   14.942778    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371707    6.229793   15.743223    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178998    8.424432   15.757424    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088995    5.853514   16.518887    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887023    8.024366   16.508355    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785885    5.484369   17.478232    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.566622    7.649236   17.561228    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483374    5.112390   18.178826    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.310283    7.288723   18.183716    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.132108    4.827598   18.952403    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.951881    6.975490   18.894788    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:43:16  -137.845994  -2.38
iter:   2 18:44:27  -138.132631  -2.70  -2.44
iter:   3 18:45:37  -138.080510c -3.09  -2.43
iter:   4 18:46:42  -137.490141  -3.57  -2.34
iter:   5 18:47:44  -137.463641  -4.40  -2.94
iter:   6 18:48:48  -137.457408c -4.57  -3.16
iter:   7 18:49:53  -137.455310c -4.79  -3.30
iter:   8 18:50:57  -137.454376c -5.06  -3.43
iter:   9 18:52:01  -137.453986c -5.26  -3.53
iter:  10 18:53:02  -137.453354c -5.40  -3.69
iter:  11 18:54:05  -137.455382c -5.69  -3.83
iter:  12 18:55:08  -137.453443c -6.10  -3.74
iter:  13 18:56:11  -137.453532c -6.19  -3.95
iter:  14 18:57:14  -137.453601c -6.27  -4.12c
iter:  15 18:58:17  -137.453560c -6.49  -4.23c
iter:  16 18:59:19  -137.453513c -6.77  -4.28c
iter:  17 19:00:22  -137.453202c -6.90  -4.39c
iter:  18 19:01:25  -137.453454c -7.33  -4.34c
iter:  19 19:02:29  -137.453321c -7.24  -4.52c
iter:  20 19:03:33  -137.453360c -7.52c -4.64c

Converged after 20 iterations.

Dipole moment: (-162.331768, -1.479413, -0.047014) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -237.756723
Potential:      +34.853290
External:        +0.000000
XC:             +70.195021
Entropy (-ST):   -2.585471
Local:           -3.452212
--------------------------
Free energy:   -138.746095
Extrapolated:  -137.453360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38637    1.43779
  0   358     -0.37567    1.39357
  0   359     -0.35353    1.29616
  0   360     -0.33855    1.22640

  1   357     -0.33271    1.19852
  1   358     -0.32482    1.16037
  1   359     -0.30204    1.04782
  1   360     -0.29136    0.99444


Fermi level: -0.29247

No gap

Forces in eV/Ang:
  0 Pd   -0.01159   -0.00402   -0.01689
  1 Pd    0.00394    0.01830   -0.00359
  2 Pd    0.01091   -0.00765    0.02680
  3 Pd   -0.02801    0.00327    0.01751
  4 Pd    0.02410   -0.02782    0.01535
  5 Pd    0.02072   -0.01629    0.01505
  6 Au    0.01211   -0.00199    0.02680
  7 Pd    0.00075   -0.00914    0.02887
  8 Pd   -0.03140    0.02809   -0.01410
  9 Au   -0.00668    0.01014    0.01541
 10 Pd   -0.01269    0.01150   -0.01632
 11 Pd   -0.01187    0.03072   -0.01601
 12 Pd    0.01542    0.00331    0.06456
 13 Pd    0.00234   -0.01429    0.04604
 14 Pd    0.05886   -0.03461   -0.00005
 15 Pd    0.03373   -0.03654   -0.02216
 16 Au   -0.01389   -0.00299   -0.02919
 17 Pd   -0.00193    0.01954   -0.00339
 18 Au   -0.01093    0.02033    0.02044
 19 Au   -0.01711    0.01280   -0.01038
 20 Pd   -0.02860   -0.01005   -0.02555
 21 Pd   -0.01149   -0.01349   -0.01597
 22 Pd    0.01179    0.00003    0.02815
 23 Au    0.01314   -0.01696    0.02399
 24 Pd   -0.02389   -0.00639   -0.00442
 25 Pd   -0.00184    0.01242   -0.00355
 26 Pd    0.00321   -0.00202   -0.00188
 27 Pd   -0.00625    0.01600    0.01316
 28 Pd    0.03358   -0.00225    0.00083
 29 Pd    0.01642   -0.03148   -0.00981
 30 Au    0.00530   -0.00160    0.03310
 31 Pd    0.01174   -0.00897    0.00254
 32 Au   -0.02916    0.01456    0.01704
 33 Pd   -0.01194    0.01124   -0.00531
 34 Pd   -0.00778   -0.00460   -0.04339
 35 Pd   -0.02641    0.00587   -0.01595
 36 Pd   -0.01383   -0.02564    0.03568
 37 Au    0.00321    0.01771    0.02916
 38 Pd    0.03733   -0.03830   -0.00818
 39 Pd    0.02273   -0.01071   -0.01386
 40 Pd   -0.02409    0.01317   -0.01150
 41 Pd   -0.01597    0.01866   -0.01311
 42 Pd    0.00314    0.01137   -0.04592
 43 Au   -0.01839    0.00564   -0.01340
 44 Pd    0.00150    0.02511   -0.00963
 45 Pd    0.00580    0.02747   -0.02857
 46 Pd    0.00337   -0.01129    0.02303
 47 Pd    0.00978    0.00228   -0.01968

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317354   -0.013708   10.069266    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088433    2.158483   10.065036    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586626    4.033219   10.829733    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808695    1.837616   10.797006    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.237996    3.684810   11.521673    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461730    1.495836   11.521264    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.931287    3.336521   12.446419    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128365    1.133688   12.467224    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728130    2.930005   13.269550    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.913177    0.735138   13.264485    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386853    2.573255   14.063017    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588547    0.371402   14.064074    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047930    2.183534   14.948820    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293631    0.002259   14.940810    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777286    1.829016   15.748299    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599176    4.046875   15.727950    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.496611    1.458460   16.530924    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311014    3.662169   16.538170    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.215747    1.077691   17.565660    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.995588    3.304226   17.587699    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.941078    0.706034   18.187275    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697126    2.946331   18.195698    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.520618    0.391072   18.958107    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.342157    2.625956   19.080619    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.930572    4.383986   10.060423    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693334    6.549821   10.055928    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170866    8.432746   10.790963    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380737    6.212974   10.801062    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.842493    8.062465   11.483604    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066658    5.888602   11.489352    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.516842    7.717191   12.459381    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750260    5.517268   12.461600    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.290283    7.304096   13.267139    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481263    5.106022   13.279754    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.998305    6.957185   14.061875    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.156394    4.755144   14.079179    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.686712    6.604379   14.939062    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.884568    4.397486   14.948648    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376060    6.225602   15.742698    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181615    8.423376   15.755586    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086927    5.853503   16.514610    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887137    8.026378   16.503964    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786336    5.485101   17.474583    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564502    7.651354   17.563827    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483515    5.114829   18.177380    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.310978    7.292160   18.179526    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.130881    4.827561   18.954788    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.952816    6.975732   18.889862    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:05:06  -137.479218  -3.25
iter:   2 19:06:10  -137.653532  -3.79  -3.12
iter:   3 19:07:13  -137.480706c -4.06  -2.57
iter:   4 19:08:17  -137.459967c -4.87  -3.10
iter:   5 19:09:20  -137.458969c -5.37  -3.51
iter:   6 19:10:23  -137.458288c -5.50  -3.66
iter:   7 19:11:26  -137.458195c -5.72  -3.79
iter:   8 19:12:29  -137.458105c -5.95  -3.92
iter:   9 19:13:32  -137.458959c -6.00  -4.00c
iter:  10 19:14:35  -137.458042c -6.53  -4.02c
iter:  11 19:15:38  -137.458348c -6.52  -4.11c
iter:  12 19:16:40  -137.458287c -6.82  -4.35c
iter:  13 19:17:44  -137.458275c -7.13  -4.47c
iter:  14 19:18:48  -137.458195c -7.20  -4.56c
iter:  15 19:19:51  -137.458213c -7.39  -4.74c
iter:  16 19:20:56  -137.458126c -7.66c -4.81c

Converged after 16 iterations.

Dipole moment: (-162.185823, -1.202921, -0.045806) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -238.036927
Potential:      +35.090695
External:        +0.000000
XC:             +70.228504
Entropy (-ST):   -2.585710
Local:           -3.447543
--------------------------
Free energy:   -138.750981
Extrapolated:  -137.458126

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38748    1.43822
  0   358     -0.37649    1.39274
  0   359     -0.35452    1.29606
  0   360     -0.33906    1.22406

  1   357     -0.33417    1.20071
  1   358     -0.32531    1.15782
  1   359     -0.30264    1.04578
  1   360     -0.29208    0.99300


Fermi level: -0.29348

No gap

Forces in eV/Ang:
  0 Pd   -0.00676    0.00546    0.00124
  1 Pd   -0.00543    0.00916    0.00880
  2 Pd    0.00545   -0.00569    0.00722
  3 Pd    0.00064   -0.00351    0.00957
  4 Pd    0.00839   -0.00933    0.00946
  5 Pd    0.00244   -0.00179    0.01052
  6 Au   -0.00237   -0.00601    0.01220
  7 Pd    0.00585    0.00092    0.00633
  8 Pd   -0.00293    0.01345   -0.00366
  9 Au   -0.00209   -0.00299    0.01135
 10 Pd    0.00569    0.00041   -0.00352
 11 Pd   -0.00097    0.00296   -0.00643
 12 Pd    0.00168   -0.00117    0.02299
 13 Pd    0.00307   -0.00601    0.01711
 14 Pd    0.01819   -0.00355   -0.01043
 15 Pd    0.01388   -0.00934   -0.01503
 16 Au   -0.00652    0.00357    0.00276
 17 Pd   -0.01026    0.01814    0.00725
 18 Au   -0.00312    0.00842    0.00632
 19 Au    0.00264    0.00829   -0.01282
 20 Pd   -0.00201   -0.00064   -0.01169
 21 Pd   -0.00340   -0.00166   -0.01466
 22 Pd   -0.00450   -0.00005    0.01051
 23 Au   -0.00379    0.00258    0.01053
 24 Pd   -0.01183   -0.00044    0.00129
 25 Pd   -0.00465    0.00449    0.00599
 26 Pd    0.00646   -0.00625    0.00207
 27 Pd    0.00567   -0.00481    0.00901
 28 Pd    0.01095   -0.00026    0.00557
 29 Pd    0.00160   -0.00701   -0.00083
 30 Au   -0.00465   -0.00251    0.01349
 31 Pd    0.01107   -0.00164   -0.01581
 32 Au   -0.00042    0.00151    0.00653
 33 Pd   -0.00639   -0.00431    0.00196
 34 Pd   -0.00045   -0.00174   -0.01327
 35 Pd   -0.00883   -0.00267   -0.00228
 36 Pd   -0.00334   -0.00656    0.00221
 37 Au    0.00126    0.00529    0.00568
 38 Pd    0.00169   -0.01762   -0.00705
 39 Pd    0.00724   -0.00113   -0.00988
 40 Pd   -0.01237    0.01799    0.00781
 41 Pd   -0.01934    0.00186   -0.00059
 42 Pd    0.00566    0.00146   -0.02854
 43 Au   -0.00445   -0.00512   -0.01771
 44 Pd    0.00374    0.00115   -0.00850
 45 Pd    0.00205    0.00193   -0.01487
 46 Pd   -0.00020    0.00429    0.00732
 47 Pd    0.00603    0.00103   -0.01791

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    33.270    33.270   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    122.024   122.024   1.2% |
Hamiltonian:                                19.951     0.110   0.0% |
 Atomic:                                     2.856     1.865   0.0% |
  XC Correction:                             0.992     0.992   0.0% |
 Calculate atomic Hamiltonians:             11.760    11.760   0.1% |
 Communicate:                                0.023     0.023   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 5.139     5.139   0.1% |
LCAO initialization:                       122.237     0.311   0.0% |
 LCAO eigensolver:                           6.357     0.004   0.0% |
  Calculate projections:                     0.056     0.056   0.0% |
  DenseAtomicCorrection:                     0.055     0.055   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           0.618     0.618   0.0% |
  Potential matrix:                          5.536     5.536   0.1% |
  Sum over cells:                            0.073     0.073   0.0% |
 LCAO to grid:                             114.326   114.326   1.1% |
 Set positions (LCAO WFS):                   1.243     0.257   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.706     0.706   0.0% |
  ST tci:                                    0.223     0.223   0.0% |
  mktci:                                     0.056     0.056   0.0% |
PWDescriptor:                                0.806     0.806   0.0% |
Redistribute:                                0.046     0.046   0.0% |
SCF-cycle:                                9677.388   683.152   6.8% |--|
 Davidson:                                7709.910  1373.784  13.7% |----|
  Apply H:                                 782.297   767.136   7.7% |--|
   HMM T:                                   15.161    15.161   0.2% |
  Subspace diag:                          1335.857     0.035   0.0% |
   calc_h_matrix:                         1000.661   205.844   2.1% ||
    Apply H:                               794.817   778.828   7.8% |--|
     HMM T:                                 15.989    15.989   0.2% |
   diagonalize:                             29.276    29.276   0.3% |
   rotate_psi:                             305.885   305.885   3.1% ||
  calc. matrices:                         2859.391  1262.286  12.6% |----|
   Apply H:                               1597.105  1566.036  15.6% |-----|
    HMM T:                                  31.069    31.069   0.3% |
  diagonalize:                             811.784   811.784   8.1% |--|
  rotate_psi:                              546.797   546.797   5.5% |-|
 Density:                                  805.924     0.006   0.0% |
  Atomic density matrices:                   1.626     1.626   0.0% |
  Mix:                                     327.437   327.437   3.3% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          476.752   476.746   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              451.383     2.212   0.0% |
  Atomic:                                   71.815    48.466   0.5% |
   XC Correction:                           23.349    23.349   0.2% |
  Calculate atomic Hamiltonians:           265.814   265.814   2.7% ||
  Communicate:                               0.475     0.475   0.0% |
  Poisson:                                   1.102     1.102   0.0% |
  XC 3D grid:                              109.967   109.967   1.1% |
 Orthonormalize:                            27.019     0.003   0.0% |
  calc_s_matrix:                             4.972     4.972   0.0% |
  inverse-cholesky:                          0.452     0.452   0.0% |
  projections:                              14.953    14.953   0.1% |
  rotate_psi_s:                              6.640     6.640   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      49.811    49.811   0.5% |
-------------------------------------------------------------------
Total:                                             10025.534 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 19:21:15 2023
