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

User:   lacmarco@node027.cluster
Date:   Fri Mar 24 06:38:20 2023
Arch:   x86_64
Pid:    68850
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 225.76 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             Pd        
                   Pd             Au              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Au          
                PPd            PPd                
          Pd             Pd             Pd        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd    Pd       Pd                
          Au                                      
                          Au                      
                    Au                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Au     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 Pd     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 Pd     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 Pd     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 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     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 Pd     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 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     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 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     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 Au     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 Pd    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 06:41:34  -177.802563
iter:   2 06:42:37  -167.589691  -1.30  -1.20
iter:   3 06:43:43  -177.684604  -1.47  -1.26
iter:   4 06:45:21  -163.640282  -1.34  -1.23
iter:   5 06:46:33  -152.081327  -0.64  -1.31
iter:   6 06:47:37  -145.242268  -1.61  -1.67
iter:   7 06:48:42  -140.757341  -1.98  -1.78
iter:   8 06:49:48  -138.954627  -2.10  -1.82
iter:   9 06:50:53  -139.191883  -2.35  -1.94
iter:  10 06:51:59  -137.883593  -2.40  -1.98
iter:  11 06:53:04  -137.727916  -3.17  -2.14
iter:  12 06:53:59  -137.491084  -2.94  -2.16
iter:  13 06:54:55  -137.440948c -2.95  -2.28
iter:  14 06:55:50  -137.357599c -3.13  -2.32
iter:  15 06:56:49  -137.285838c -3.49  -2.42
iter:  16 06:57:45  -137.235054c -3.66  -2.48
iter:  17 06:58:41  -137.216760c -3.78  -2.57
iter:  18 06:59:37  -137.203165c -3.72  -2.66
iter:  19 07:00:32  -137.225720c -4.09  -2.79
iter:  20 07:01:43  -137.193119c -4.35  -2.78
iter:  21 07:02:58  -137.192261c -4.61  -3.04
iter:  22 07:04:13  -137.192342c -5.13  -3.13
iter:  23 07:05:28  -137.188284c -4.60  -3.22
iter:  24 07:06:43  -137.188386c -5.13  -3.36
iter:  25 07:07:58  -137.187304c -5.57  -3.49
iter:  26 07:09:13  -137.187952c -5.71  -3.59
iter:  27 07:10:29  -137.186913c -5.46  -3.66
iter:  28 07:11:44  -137.186909c -6.09  -3.84
iter:  29 07:13:03  -137.186907c -6.56  -3.90
iter:  30 07:14:18  -137.186655c -6.32  -3.98
iter:  31 07:15:31  -137.186978c -6.70  -4.09c
iter:  32 07:16:44  -137.186826c -6.92  -4.26c
iter:  33 07:17:55  -137.186897c -7.08  -4.40c
iter:  34 07:19:06  -137.186889c -7.34  -4.67c
iter:  35 07:20:17  -137.186880c -8.28c -4.75c

Converged after 35 iterations.

Dipole moment: (-155.373664, 2.000699, 0.091099) |e|*Ang

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

Kinetic:       -222.648292
Potential:      +21.410171
External:        +0.000000
XC:             +68.817026
Entropy (-ST):   -2.600997
Local:           -3.465287
--------------------------
Free energy:   -138.487378
Extrapolated:  -137.186880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37725    1.44469
  0   358     -0.37199    1.42332
  0   359     -0.35236    1.33955
  0   360     -0.31099    1.14571

  1   357     -0.32181    1.19820
  1   358     -0.31213    1.15129
  1   359     -0.29015    1.04251
  1   360     -0.27198    0.95174


Fermi level: -0.28164

No gap

Forces in eV/Ang:
  0 Au   -0.08554   -0.13687   -0.07814
  1 Au    0.03052    0.02332   -0.23268
  2 Pd   -0.05000    0.00287   -0.17260
  3 Au    0.32196   -0.13451   -0.32963
  4 Au   -0.04125    0.06666   -0.61399
  5 Pd   -0.16368   -0.04921   -0.13040
  6 Pd   -0.06274    0.11213    0.24141
  7 Pd   -0.05785   -0.08791    0.29698
  8 Pd    0.03227   -0.28106    0.25424
  9 Pd    0.05660   -0.06394    0.05810
 10 Pd    0.01593   -0.26732    0.32897
 11 Pd    0.04111    0.25166   -0.08620
 12 Pd   -0.06668    0.14430   -0.09105
 13 Pd   -0.08174    0.34884   -0.15784
 14 Pd    0.00724    0.35063   -0.07780
 15 Pd   -0.15052   -0.33446    0.22398
 16 Pd    0.17243    0.11513    0.07704
 17 Pd    0.11554   -0.22486    0.12929
 18 Pd   -0.08106    0.08271    0.36037
 19 Pd    0.04639   -0.00845    0.23439
 20 Pd   -0.02604    0.12559    0.08928
 21 Pd    0.02728   -0.01066   -0.13020
 22 Pd   -0.01842    0.15639   -0.34658
 23 Pd   -0.08688    0.05513   -0.50437
 24 Pd    0.02855    0.04577    0.25581
 25 Pd    0.05265   -0.03472    0.28684
 26 Pd    0.13156   -0.26585    0.15059
 27 Pd    0.06155    0.06059   -0.04187
 28 Pd   -0.08443    0.07656   -0.22025
 29 Pd   -0.08273    0.22227   -0.25840
 30 Pd   -0.04619    0.33653   -0.14742
 31 Au   -0.36412    0.01632   -0.38788
 32 Pd    0.20421    0.12186   -0.27260
 33 Au    0.18368   -0.16284   -0.15649
 34 Pd   -0.19947   -0.05995   -0.15475
 35 Pd    0.32845   -0.06628    0.21023
 36 Au   -0.16219    0.13585    0.11403
 37 Pd   -0.18686   -0.22500    0.10459
 38 Au    0.11672   -0.09779    0.29311
 39 Au   -0.10592    0.25192   -0.06200
 40 Pd    0.12279   -0.35643    0.21917
 41 Au    0.13407    0.05100    0.32254
 42 Pd    0.02427   -0.26685    0.44458
 43 Pd    0.12159    0.10720    0.55514
 44 Pd   -0.01492   -0.10284    0.01128
 45 Pd    0.01795   -0.03036    0.14295
 46 Pd   -0.05213    0.04036   -0.47189
 47 Pd   -0.12387   -0.03391   -0.31438

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.272332   -0.013687    9.992186    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.079124    2.200977    9.976732    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583107    4.031137   10.802127    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.825117    1.818753   10.786424    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.276761    3.671075   11.577374    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469332    1.460842   11.625734    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967391    3.309181   12.482301    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172694    1.090531   12.487858    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693740    2.903420   13.302970    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900988    0.726488   13.283357    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384886    2.538354   14.129830    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592218    0.391607   14.088313    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069404    2.213075   14.907215    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272712    0.034884   14.900535    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793644    1.867267   15.727927    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573054    3.997403   15.758104    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502943    1.477276   16.562797    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292440    3.641923   16.568022    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170373    1.107594   17.410517    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978304    3.297122   17.397919    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892723    0.745441   18.202795    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693242    2.930460   18.180846    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586265    0.382080   18.978594    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374604    2.570599   18.962816    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874113    4.401867   10.025581    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671709    6.592463   10.028684    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191635    8.401554   10.834445    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389447    6.235553   10.815199    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862815    8.069354   11.616748    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067799    5.885280   11.612933    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559418    7.728911   12.443418    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.732439    5.498245   12.419371    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.301307    7.341002   13.250286    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.504068    5.113887   13.261898    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.953718    6.956381   14.081458    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.211324    4.757103   14.117956    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.650225    6.609520   14.927723    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852572    4.374790   14.926779    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.394965    6.219716   15.765018    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.167887    8.453331   15.729506    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088351    5.827411   16.577010    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.884665    8.066798   16.587347    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771279    5.469927   17.418938    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576196    7.705978   17.429994    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484208    5.119888   18.194994    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282681    7.325781   18.208161    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.173266    4.767767   18.966063    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.961278    6.958985   18.981815    ( 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 07:22:13  -150.787754  -1.38
iter:   2 07:23:31  -210.182674  -0.92  -1.69
iter:   3 07:24:50  -144.733228  -1.55  -1.34
iter:   4 07:26:09  -138.625626  -2.05  -1.92
iter:   5 07:27:28  -138.064229  -2.87  -2.32
iter:   6 07:28:44  -137.902669  -2.90  -2.41
iter:   7 07:30:00  -137.661162  -3.28  -2.37
iter:   8 07:31:16  -137.558760c -3.40  -2.55
iter:   9 07:32:32  -137.523485c -4.06  -2.73
iter:  10 07:33:48  -137.516340c -3.82  -2.84
iter:  11 07:35:03  -137.512536c -4.44  -2.98
iter:  12 07:36:18  -137.518364c -4.78  -3.04
iter:  13 07:37:32  -137.512001c -4.46  -3.05
iter:  14 07:38:46  -137.508050c -4.92  -3.08
iter:  15 07:40:00  -137.505557c -4.83  -3.30
iter:  16 07:41:12  -137.504995c -5.41  -3.40
iter:  17 07:42:21  -137.504971c -5.51  -3.51
iter:  18 07:43:29  -137.506442c -5.48  -3.48
iter:  19 07:44:38  -137.503972c -5.60  -3.61
iter:  20 07:45:46  -137.505279c -5.69  -3.74
iter:  21 07:46:53  -137.504228c -6.23  -3.81
iter:  22 07:48:02  -137.504419c -6.36  -3.99
iter:  23 07:49:17  -137.504332c -6.57  -4.10c
iter:  24 07:50:21  -137.504995c -6.52  -4.14c
iter:  25 07:51:26  -137.504437c -6.97  -4.06c
iter:  26 07:52:31  -137.504629c -7.18  -4.26c
iter:  27 07:53:35  -137.504391c -7.11  -4.33c
iter:  28 07:54:40  -137.504579c -6.98  -4.36c
iter:  29 07:55:44  -137.504527c -7.47c -4.69c

Converged after 29 iterations.

Dipole moment: (-158.412345, 1.307149, 0.090841) |e|*Ang

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

Kinetic:       -231.538082
Potential:      +29.099410
External:        +0.000000
XC:             +69.686770
Entropy (-ST):   -2.592522
Local:           -3.456364
--------------------------
Free energy:   -138.800788
Extrapolated:  -137.504527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37779    1.42092
  0   358     -0.37526    1.41043
  0   359     -0.35837    1.33789
  0   360     -0.31168    1.11769

  1   357     -0.32884    1.20127
  1   358     -0.31816    1.14953
  1   359     -0.29392    1.02943
  1   360     -0.27315    0.92575


Fermi level: -0.28803

No gap

Forces in eV/Ang:
  0 Au    0.05436    0.00837   -0.04675
  1 Au    0.11347   -0.11599    0.01446
  2 Pd   -0.03724   -0.01551   -0.05775
  3 Au   -0.00057   -0.01631   -0.18293
  4 Au    0.01692   -0.05375   -0.28237
  5 Pd    0.01204    0.07623   -0.10861
  6 Pd   -0.05594   -0.08003   -0.04798
  7 Pd   -0.00369    0.11238   -0.07683
  8 Pd   -0.00441    0.04077   -0.03366
  9 Pd    0.06304    0.06078   -0.05294
 10 Pd    0.04207    0.10658   -0.01822
 11 Pd   -0.07077   -0.02830    0.06103
 12 Pd   -0.00865    0.01752    0.06659
 13 Pd   -0.00955   -0.08086    0.10453
 14 Pd   -0.05485   -0.03031    0.05022
 15 Pd   -0.00412    0.07359   -0.01176
 16 Pd    0.04677   -0.08495   -0.03210
 17 Pd    0.07471   -0.08393   -0.06090
 18 Pd    0.06375   -0.03960    0.23262
 19 Pd    0.05023   -0.11667    0.20253
 20 Pd   -0.05967    0.08529    0.02034
 21 Pd   -0.04211   -0.04019    0.02428
 22 Pd   -0.00953    0.15820   -0.09230
 23 Pd   -0.06685    0.04431   -0.19398
 24 Pd   -0.04726   -0.07960    0.06727
 25 Pd    0.06357   -0.00886    0.10098
 26 Pd    0.01912    0.04189   -0.01644
 27 Pd   -0.00656    0.03826   -0.06196
 28 Pd   -0.02829    0.05175   -0.13126
 29 Pd   -0.11849    0.02438   -0.20531
 30 Pd   -0.06857    0.00181    0.06617
 31 Au    0.04371    0.02396    0.19255
 32 Pd   -0.04112   -0.05751    0.03561
 33 Au   -0.01448   -0.02188    0.08736
 34 Pd   -0.00993    0.00379    0.07580
 35 Pd   -0.03905   -0.00446   -0.00514
 36 Au    0.01652   -0.06224    0.00834
 37 Pd    0.07376    0.05748    0.04955
 38 Au   -0.05148    0.00731   -0.04655
 39 Au   -0.00747    0.05258    0.08346
 40 Pd    0.11897   -0.00345   -0.02473
 41 Au   -0.02548    0.01053   -0.10581
 42 Pd    0.06702   -0.09664    0.24345
 43 Pd    0.12720    0.00406    0.28479
 44 Pd   -0.04876   -0.02485    0.04031
 45 Pd    0.02921    0.06026    0.07021
 46 Pd   -0.05957   -0.00184   -0.19493
 47 Pd   -0.09934   -0.01472   -0.11283

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.276761   -0.015642    9.985143    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.092826    2.188134    9.973435    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577759    4.029414   10.791805    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.831915    1.814010   10.758357    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.277828    3.666314   11.531810    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467228    1.468561   11.610462    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959619    3.302367   12.481928    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171036    1.101582   12.485353    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693921    2.902118   13.304519    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909445    0.732116   13.278506    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390064    2.544912   14.134747    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584955    0.393717   14.093494    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066987    2.218167   14.912933    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269871    0.033021   14.909192    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787490    1.871256   15.732045    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569371    3.998737   15.761527    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511998    1.469960   16.560747    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303495    3.627477   16.563775    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175976    1.104803   17.444953    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985069    3.283524   17.426209    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885305    0.757927   18.207037    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688981    2.925611   18.180862    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584776    0.403609   18.960591    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365063    2.576871   18.929754    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869287    4.393687   10.038771    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680143    6.590703   10.046414    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.196639    8.400705   10.835765    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390005    6.241245   10.807181    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857761    8.076938   11.596956    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052408    5.892823   11.583811    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550546    7.736293   12.447886    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.729705    5.501349   12.433248    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.300930    7.336985   13.248571    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.506318    5.107899   13.268610    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.948324    6.955539   14.086876    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.213834    4.755177   14.121847    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.648668    6.605258   14.931113    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857072    4.376605   14.934707    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.391532    6.218471   15.765912    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.164770    8.464748   15.737783    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.104652    5.819415   16.578838    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.884593    8.069096   16.582053    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779505    5.453124   17.456415    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.593418    7.708730   17.474583    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478282    5.114837   18.199870    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286423    7.332065   18.219283    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.165303    4.768415   18.933584    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.947212    6.956569   18.962136    ( 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 07:57:20  -141.331287  -1.97
iter:   2 07:58:24  -167.673698  -1.46  -1.97
iter:   3 07:59:29  -140.199101  -2.02  -1.57
iter:   4 08:00:33  -137.771761  -2.55  -2.14
iter:   5 08:01:38  -137.659065  -3.36  -2.70
iter:   6 08:02:44  -137.626310c -3.62  -2.82
iter:   7 08:03:49  -137.630158c -4.29  -2.97
iter:   8 08:04:54  -137.610701c -4.59  -2.92
iter:   9 08:05:59  -137.609625c -4.58  -3.11
iter:  10 08:07:03  -137.604071c -4.81  -3.19
iter:  11 08:08:07  -137.602822c -5.28  -3.36
iter:  12 08:09:13  -137.603026c -5.15  -3.43
iter:  13 08:10:17  -137.601655c -5.24  -3.60
iter:  14 08:11:22  -137.602262c -5.81  -3.57
iter:  15 08:12:28  -137.601584c -6.00  -3.78
iter:  16 08:13:32  -137.601806c -5.68  -3.77
iter:  17 08:14:36  -137.602006c -6.31  -4.03c
iter:  18 08:15:37  -137.601637c -6.43  -4.04c
iter:  19 08:16:38  -137.601314c -6.38  -4.17c
iter:  20 08:17:38  -137.601444c -7.09  -4.35c
iter:  21 08:18:37  -137.601338c -7.02  -4.43c
iter:  22 08:19:37  -137.601478c -7.11  -4.51c
iter:  23 08:20:38  -137.601401c -7.53c -4.75c

Converged after 23 iterations.

Dipole moment: (-157.057010, 1.983916, 0.089116) |e|*Ang

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

Kinetic:       -234.469428
Potential:      +31.450970
External:        +0.000000
XC:             +70.168074
Entropy (-ST):   -2.577750
Local:           -3.462143
--------------------------
Free energy:   -138.890276
Extrapolated:  -137.601401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38156    1.40637
  0   358     -0.37968    1.39848
  0   359     -0.36332    1.32754
  0   360     -0.31846    1.11526

  1   357     -0.33926    1.21630
  1   358     -0.32368    1.14095
  1   359     -0.29953    1.02110
  1   360     -0.27931    0.92020


Fermi level: -0.29531

No gap

Forces in eV/Ang:
  0 Au    0.04251    0.02155   -0.00251
  1 Au    0.09065   -0.11597   -0.02520
  2 Pd   -0.01717    0.01887    0.01127
  3 Au   -0.00217    0.00668   -0.10002
  4 Au   -0.03378    0.02463   -0.13288
  5 Pd    0.02782    0.04322   -0.04125
  6 Pd   -0.01620   -0.00635   -0.03645
  7 Pd   -0.02615    0.03322   -0.04387
  8 Pd   -0.01029    0.04801   -0.08812
  9 Pd   -0.00069    0.02904   -0.03986
 10 Pd    0.01463    0.05716   -0.10492
 11 Pd   -0.01518   -0.02828    0.00544
 12 Pd    0.02519   -0.03500    0.06299
 13 Pd    0.01056   -0.07246    0.09081
 14 Pd   -0.01674   -0.04399    0.02950
 15 Pd    0.03445    0.04554   -0.00131
 16 Pd    0.00225   -0.07577   -0.11361
 17 Pd    0.03451    0.01614   -0.11896
 18 Pd    0.05586   -0.04631    0.14093
 19 Pd    0.01820   -0.04804    0.11013
 20 Pd   -0.00369   -0.00134    0.04613
 21 Pd   -0.02760   -0.02539    0.03627
 22 Pd   -0.04037    0.07627   -0.01737
 23 Pd   -0.04605    0.04139   -0.02658
 24 Pd   -0.02748   -0.02950    0.05351
 25 Pd    0.02237   -0.01642    0.05131
 26 Pd   -0.02237    0.06665   -0.03094
 27 Pd   -0.04144   -0.00433   -0.00682
 28 Pd    0.00636   -0.01222   -0.04545
 29 Pd   -0.00631   -0.03903   -0.07457
 30 Pd   -0.01593    0.00803    0.07046
 31 Au   -0.02161    0.00531    0.11770
 32 Pd   -0.05235   -0.00460    0.06144
 33 Au    0.02232   -0.02153   -0.05570
 34 Pd   -0.01767    0.01898    0.00366
 35 Pd   -0.04567    0.01240   -0.09833
 36 Au    0.03028   -0.00727    0.12983
 37 Pd    0.04567    0.02700    0.05748
 38 Au    0.01547    0.02515    0.03304
 39 Au   -0.02566   -0.03008    0.03261
 40 Pd    0.03448    0.03291   -0.11271
 41 Au    0.03886   -0.04303   -0.06520
 42 Pd    0.04054    0.02660    0.11670
 43 Pd    0.02240   -0.04418    0.13079
 44 Pd   -0.01146    0.02033    0.00761
 45 Pd    0.01268    0.01838    0.00814
 46 Pd   -0.06231   -0.00843   -0.06208
 47 Pd   -0.03995    0.03384   -0.03372

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.284163   -0.014866    9.980902    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.113374    2.164548    9.964604    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572168    4.031904   10.787187    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.838897    1.811320   10.726396    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.272072    3.669539   11.483603    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468581    1.477867   11.595959    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953080    3.300395   12.479365    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165254    1.109936   12.481582    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692775    2.905359   13.294384    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913379    0.738079   13.270974    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394669    2.552844   14.124234    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580310    0.393590   14.095080    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069223    2.216482   14.924109    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269320    0.025562   14.925068    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782510    1.870724   15.737306    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571409    4.001784   15.765921    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518353    1.456432   16.542439    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315070    3.621322   16.544526    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186085    1.097355   17.486509    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991315    3.270343   17.458509    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881497    0.764303   18.217547    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683232    2.919441   18.184905    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577305    0.426626   18.945780    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.352590    2.586868   18.905381    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863361    4.386411   10.056352    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687798    6.586825   10.065814    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.196807    8.407406   10.833407    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384316    6.243589   10.802397    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855640    8.078940   11.578720    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.044305    5.892557   11.556683    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543878    7.745389   12.458982    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.719734    5.503640   12.452124    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295203    7.336505   13.253987    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.513555    5.099681   13.259692    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.940425    6.957452   14.087248    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.212137    4.755503   14.110273    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.650655    6.604453   14.955419    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863524    4.378405   14.948707    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.394495    6.220687   15.776012    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.157805    8.467863   15.745367    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.118321    5.816520   16.564250    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.892933    8.063651   16.574095    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789647    5.447172   17.496389    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.605433    7.704100   17.521206    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473929    5.114741   18.203139    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290192    7.337022   18.226955    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.151270    4.767872   18.904080    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.933477    6.960711   18.944480    ( 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 08:22:09  -139.861386  -1.98
iter:   2 08:22:59  -153.944790  -1.73  -2.07
iter:   3 08:23:57  -138.843870  -2.20  -1.72
iter:   4 08:25:05  -137.735242  -2.84  -2.27
iter:   5 08:26:14  -137.713851  -3.46  -2.78
iter:   6 08:27:20  -137.684276c -3.95  -2.78
iter:   7 08:28:22  -137.665461c -4.46  -2.97
iter:   8 08:29:17  -137.663368c -4.47  -3.12
iter:   9 08:30:13  -137.660274c -4.76  -3.22
iter:  10 08:31:09  -137.659075c -5.00  -3.36
iter:  11 08:32:05  -137.661498c -5.31  -3.40
iter:  12 08:33:01  -137.657926c -5.22  -3.44
iter:  13 08:33:57  -137.657438c -5.60  -3.68
iter:  14 08:34:53  -137.658069c -6.01  -3.66
iter:  15 08:35:49  -137.657177c -6.12  -3.85
iter:  16 08:36:45  -137.656938c -5.91  -3.76
iter:  17 08:37:41  -137.657789c -6.27  -3.89
iter:  18 08:38:37  -137.657108c -6.59  -4.05c
iter:  19 08:39:33  -137.657134c -7.06  -4.18c
iter:  20 08:40:32  -137.657702c -6.55  -4.23c
iter:  21 08:41:47  -137.657318c -7.16  -4.39c
iter:  22 08:43:02  -137.657472c -7.40c -4.49c

Converged after 22 iterations.

Dipole moment: (-155.678475, 2.533617, 0.084140) |e|*Ang

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

Kinetic:       -236.931435
Potential:      +33.392944
External:        +0.000000
XC:             +70.617350
Entropy (-ST):   -2.560386
Local:           -3.456137
--------------------------
Free energy:   -138.937665
Extrapolated:  -137.657472

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38965    1.39993
  0   358     -0.38691    1.38836
  0   359     -0.36789    1.30473
  0   360     -0.32990    1.12415

  1   357     -0.35251    1.23344
  1   358     -0.33256    1.13720
  1   359     -0.30828    1.01671
  1   360     -0.28838    0.91740


Fermi level: -0.30494

No gap

Forces in eV/Ang:
  0 Au   -0.00518    0.00033    0.02866
  1 Au    0.01623   -0.03023   -0.03035
  2 Pd   -0.03422    0.02180    0.01727
  3 Au    0.03726   -0.00638   -0.01024
  4 Au    0.04146   -0.01317   -0.06904
  5 Pd    0.00974   -0.00363   -0.00662
  6 Pd   -0.02088   -0.00350   -0.00390
  7 Pd   -0.01569    0.00504    0.00337
  8 Pd   -0.02156    0.02097   -0.04782
  9 Pd   -0.03743    0.00831   -0.01974
 10 Pd    0.00413   -0.02573   -0.10580
 11 Pd    0.00885   -0.01029   -0.05844
 12 Pd    0.02905   -0.03753    0.01371
 13 Pd    0.01772   -0.00525    0.04486
 14 Pd    0.02570   -0.04424   -0.00011
 15 Pd    0.04428   -0.00346   -0.01688
 16 Pd    0.01033    0.00256   -0.05968
 17 Pd   -0.00860    0.01175   -0.08154
 18 Pd   -0.01623    0.00047    0.04666
 19 Pd   -0.02243    0.04197    0.01907
 20 Pd    0.04002   -0.07612    0.03028
 21 Pd    0.00121    0.02045    0.00699
 22 Pd   -0.02990   -0.00746    0.02296
 23 Pd   -0.02077    0.01806    0.01359
 24 Pd   -0.00264    0.00831    0.00641
 25 Pd   -0.01660   -0.00586    0.02491
 26 Pd   -0.02278   -0.00971    0.00442
 27 Pd   -0.02086    0.02759    0.01349
 28 Pd    0.01394   -0.02190    0.02150
 29 Pd    0.00888   -0.00855    0.01999
 30 Pd    0.00455   -0.02153    0.06057
 31 Au    0.01068    0.03095    0.08660
 32 Pd   -0.03638    0.02571    0.01133
 33 Au   -0.03938    0.06144   -0.00641
 34 Pd    0.00508    0.03070   -0.04765
 35 Pd   -0.00408    0.00654   -0.11378
 36 Au    0.07242   -0.04217    0.05236
 37 Pd    0.01201   -0.01714    0.04153
 38 Au    0.01324   -0.02183    0.00002
 39 Au    0.04438   -0.02892    0.01803
 40 Pd   -0.00444    0.01682   -0.07523
 41 Au   -0.01983   -0.00495    0.01943
 42 Pd   -0.01942    0.05182    0.02826
 43 Pd   -0.04089   -0.01368    0.04370
 44 Pd    0.01183    0.02127    0.00408
 45 Pd    0.00644   -0.01456    0.00691
 46 Pd   -0.03098    0.00507    0.00734
 47 Pd    0.00206    0.04003    0.02144

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.285602   -0.015142    9.982597    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.121998    2.153616    9.957780    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565706    4.035092   10.786747    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.846774    1.809035   10.713556    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.276115    3.668148   11.456716    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469583    1.480420   11.589606    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947795    3.298870   12.478679    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161567    1.113715   12.481399    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689813    2.908123   13.286525    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910613    0.741106   13.266189    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396938    2.551670   14.109369    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579560    0.392973   14.088386    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073068    2.212147   14.929011    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270972    0.023582   14.935312    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783922    1.866056   15.738874    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576855    4.001572   15.765620    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522601    1.452928   16.530362    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318236    3.619211   16.529246    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186886    1.095491   17.507120    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990797    3.270997   17.472412    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884811    0.757746   18.224595    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681576    2.920021   18.186505    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571488    0.433966   18.942422    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.345669    2.592403   18.896447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861103    4.384873   10.063385    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688577    6.584882   10.076267    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.194770    8.407111   10.833873    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380482    6.248500   10.801961    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856164    8.077654   11.574397    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.041526    5.892735   11.548877    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541737    7.746285   12.469643    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.717745    5.508572   12.468642    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289521    7.339452   13.255984    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.510802    5.104633   13.257293    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.938192    6.961638   14.081557    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.212149    4.756061   14.093779    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.659951    6.598574   14.968485    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866770    4.376408   14.958499    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.396701    6.218055   15.779049    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.161311    8.466736   15.750351    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.123162    5.816356   16.551784    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.892579    8.062116   16.574711    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.790565    5.449905   17.514790    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.605301    7.701792   17.544227    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473686    5.116649   18.205043    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.292392    7.337011   18.231265    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.142927    4.768554   18.893271    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.928582    6.966480   18.940117    ( 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 08:44:52  -137.883305  -2.60
iter:   2 08:46:05  -137.913124  -2.96  -2.57
iter:   3 08:47:20  -137.870973c -3.52  -2.66
iter:   4 08:48:36  -137.685527c -3.99  -2.56
iter:   5 08:49:51  -137.678333c -4.65  -3.18
iter:   6 08:51:07  -137.676281c -4.91  -3.33
iter:   7 08:52:21  -137.674915c -4.94  -3.43
iter:   8 08:53:37  -137.674498c -5.32  -3.59
iter:   9 08:54:52  -137.674189c -5.46  -3.70
iter:  10 08:56:07  -137.675407c -5.67  -3.87
iter:  11 08:57:21  -137.674148c -6.15  -3.89
iter:  12 08:58:36  -137.674541c -6.33  -3.93
iter:  13 08:59:52  -137.674486c -6.20  -4.11c
iter:  14 09:01:07  -137.674430c -6.67  -4.28c
iter:  15 09:02:22  -137.674409c -6.88  -4.36c
iter:  16 09:03:38  -137.674440c -7.09  -4.41c
iter:  17 09:04:53  -137.674006c -6.98  -4.49c
iter:  18 09:06:08  -137.674365c -7.32  -4.21c
iter:  19 09:07:24  -137.674322c -7.64c -4.64c

Converged after 19 iterations.

Dipole moment: (-155.499911, 2.588867, 0.080670) |e|*Ang

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

Kinetic:       -238.256123
Potential:      +34.474654
External:        +0.000000
XC:             +70.839020
Entropy (-ST):   -2.552986
Local:           -3.455379
--------------------------
Free energy:   -138.950815
Extrapolated:  -137.674322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39550    1.40265
  0   358     -0.39256    1.39023
  0   359     -0.37078    1.29422
  0   360     -0.33530    1.12514

  1   357     -0.35921    1.24054
  1   358     -0.33747    1.13580
  1   359     -0.31365    1.01752
  1   360     -0.29230    0.91102


Fermi level: -0.31014

No gap

Forces in eV/Ang:
  0 Au   -0.03226   -0.00318    0.03792
  1 Au    0.01275   -0.00015   -0.02415
  2 Pd   -0.00046    0.01905    0.02729
  3 Au    0.00786   -0.01638    0.01802
  4 Au   -0.00154    0.01428   -0.02275
  5 Pd    0.00736   -0.01787   -0.00121
  6 Pd    0.01387    0.00087   -0.00563
  7 Pd    0.00104   -0.01530    0.00777
  8 Pd   -0.01919   -0.00103   -0.00427
  9 Pd   -0.02772    0.00096   -0.00609
 10 Pd   -0.00495   -0.01079   -0.07581
 11 Pd    0.00671   -0.01811   -0.02943
 12 Pd    0.01482   -0.01723   -0.00732
 13 Pd    0.02923    0.00753    0.01709
 14 Pd    0.03678   -0.01453   -0.01148
 15 Pd    0.01935   -0.04014   -0.01703
 16 Pd   -0.00820    0.01829   -0.00631
 17 Pd   -0.00933    0.00310   -0.04011
 18 Pd   -0.01755    0.01320   -0.01104
 19 Pd   -0.02018    0.02674   -0.02305
 20 Pd    0.01284   -0.02589    0.01243
 21 Pd    0.00085    0.02916   -0.01844
 22 Pd    0.00092   -0.02517    0.03329
 23 Pd   -0.00387    0.00405    0.01704
 24 Pd    0.00485    0.02419    0.01576
 25 Pd   -0.03524    0.00309    0.01291
 26 Pd    0.00148   -0.01941    0.01397
 27 Pd   -0.00118   -0.00300    0.02218
 28 Pd    0.00258   -0.00890    0.02885
 29 Pd    0.02040    0.00209    0.04108
 30 Pd    0.01449   -0.00021    0.02401
 31 Au   -0.01440   -0.00457    0.01235
 32 Pd   -0.00747    0.03065    0.01544
 33 Au    0.00665    0.00804   -0.02108
 34 Pd    0.01870    0.02948   -0.01968
 35 Pd   -0.00214   -0.00192   -0.06895
 36 Au    0.00059    0.01264    0.05711
 37 Pd   -0.00397   -0.03045    0.01042
 38 Au    0.04234   -0.00506   -0.00168
 39 Au    0.01709   -0.02681    0.00122
 40 Pd   -0.02934    0.00492   -0.02410
 41 Au    0.02439   -0.00511   -0.01954
 42 Pd   -0.03071    0.04135   -0.01626
 43 Pd   -0.04717    0.00784   -0.01057
 44 Pd    0.00511    0.01608   -0.00193
 45 Pd   -0.01295   -0.02098   -0.00594
 46 Pd   -0.00230    0.01249    0.01767
 47 Pd    0.01146    0.00121    0.04688

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.282181   -0.015450    9.987594    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.125857    2.150779    9.953660    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564014    4.038061   10.789917    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.849196    1.806523   10.712597    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.277229    3.669065   11.447282    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470929    1.479124   11.587685    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948083    3.298018   12.477347    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160982    1.113346   12.481644    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686678    2.909104   13.283906    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906760    0.742268   13.264063    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397021    2.550776   14.096196    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579824    0.390163   14.083537    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075787    2.208985   14.929519    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275031    0.023387   14.940344    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788598    1.862610   15.738092    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580639    3.997240   15.763030    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522611    1.454047   16.526854    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317931    3.618877   16.520539    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185121    1.096544   17.510888    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988288    3.274065   17.473213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886941    0.753214   18.227628    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681128    2.923697   18.184770    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570340    0.432926   18.945828    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343467    2.594232   18.896184    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860973    4.387125   10.066802    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684560    6.584871   10.080318    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.194467    8.404955   10.835546    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379458    6.249471   10.804361    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856554    8.076462   11.576737    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042875    5.893017   11.551665    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542775    7.745940   12.475503    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.716368    5.509296   12.475338    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286905    7.343496   13.258719    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.510489    5.107070   13.255072    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.940300    6.966349   14.078359    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.211381    4.755978   14.081283    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.662499    6.598184   14.978048    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867555    4.372673   14.962041    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.401965    6.216854   15.778725    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.164531    8.463178   15.752132    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.121019    5.817297   16.545791    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.894995    8.061286   16.571656    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787122    5.455454   17.517414    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.599828    7.702266   17.548686    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.474065    5.119036   18.205442    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291398    7.334698   18.231719    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.140635    4.770240   18.892739    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.928628    6.967854   18.944879    ( 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 09:09:13  -137.822769  -3.13
iter:   2 09:10:28  -140.662368  -2.76  -2.63
iter:   3 09:11:43  -137.701439  -3.16  -2.03
iter:   4 09:12:57  -137.683179  -4.08  -3.15
iter:   5 09:14:12  -137.681384c -5.07  -3.35
iter:   6 09:15:26  -137.681169c -5.49  -3.49
iter:   7 09:16:39  -137.681028c -5.36  -3.55
iter:   8 09:17:52  -137.680636c -5.80  -3.89
iter:   9 09:19:03  -137.681660c -6.04  -3.89
iter:  10 09:20:14  -137.680859c -6.25  -3.93
iter:  11 09:21:24  -137.681127c -6.35  -4.14c
iter:  12 09:22:35  -137.680861c -6.57  -4.11c
iter:  13 09:23:41  -137.680795c -6.89  -4.33c
iter:  14 09:24:49  -137.680542c -7.03  -4.38c
iter:  15 09:26:03  -137.680875c -7.36  -4.58c
iter:  16 09:27:20  -137.680624c -7.33  -4.43c
iter:  17 09:28:37  -137.680698c -7.67c -4.78c

Converged after 17 iterations.

Dipole moment: (-155.795136, 2.575519, 0.078885) |e|*Ang

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

Kinetic:       -238.578954
Potential:      +34.732012
External:        +0.000000
XC:             +70.896010
Entropy (-ST):   -2.551733
Local:           -3.453900
--------------------------
Free energy:   -138.956564
Extrapolated:  -137.680698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39773    1.40585
  0   358     -0.39515    1.39500
  0   359     -0.37175    1.29195
  0   360     -0.33718    1.12720

  1   357     -0.36097    1.24194
  1   358     -0.33885    1.13541
  1   359     -0.31541    1.01902
  1   360     -0.29344    0.90940


Fermi level: -0.31161

No gap

Forces in eV/Ang:
  0 Au   -0.01980   -0.00263    0.02027
  1 Au    0.00815   -0.00082   -0.01068
  2 Pd   -0.00404    0.00224    0.01752
  3 Au   -0.00163   -0.00300    0.01353
  4 Au    0.00211    0.00162   -0.01687
  5 Pd   -0.00671   -0.00387   -0.00633
  6 Pd    0.00828   -0.00697   -0.01289
  7 Pd    0.01119   -0.00082   -0.00640
  8 Pd   -0.00426   -0.01575    0.00389
  9 Pd   -0.00680    0.00193    0.00585
 10 Pd   -0.00256   -0.01300   -0.02987
 11 Pd    0.01303    0.00525   -0.00900
 12 Pd    0.00378   -0.00166   -0.00829
 13 Pd    0.00591    0.01988    0.01261
 14 Pd    0.01233   -0.00881   -0.00602
 15 Pd    0.00874   -0.01343   -0.01402
 16 Pd    0.00129    0.00935    0.00285
 17 Pd   -0.00150   -0.00732   -0.01473
 18 Pd   -0.00617    0.00612   -0.01606
 19 Pd   -0.00647    0.00184   -0.02123
 20 Pd    0.00057    0.00663   -0.00445
 21 Pd   -0.00524    0.01327   -0.01505
 22 Pd    0.00066   -0.00822    0.01159
 23 Pd   -0.00022    0.00538    0.00162
 24 Pd    0.00635    0.00952    0.01591
 25 Pd   -0.02656    0.00623    0.01571
 26 Pd   -0.00080   -0.00867    0.00366
 27 Pd    0.00167    0.00305    0.00984
 28 Pd    0.00030   -0.00062    0.01513
 29 Pd    0.00808    0.00536    0.02877
 30 Pd    0.00275   -0.00475    0.01852
 31 Au   -0.00318   -0.00717    0.00688
 32 Pd    0.01062    0.01337    0.00880
 33 Au    0.00483   -0.00575    0.00224
 34 Pd    0.00398    0.00260    0.00033
 35 Pd    0.01413   -0.00534   -0.02597
 36 Au    0.01021   -0.00623    0.01552
 37 Pd   -0.01427   -0.01269    0.00207
 38 Au    0.00608   -0.01019   -0.00465
 39 Au    0.01310    0.00752    0.00764
 40 Pd   -0.00459   -0.00695    0.00134
 41 Au   -0.00177    0.01339    0.02322
 42 Pd   -0.02002    0.00780   -0.00984
 43 Pd   -0.01008    0.01367   -0.00751
 44 Pd   -0.00710    0.00734   -0.01066
 45 Pd   -0.01797   -0.00228    0.00160
 46 Pd    0.00262    0.00351    0.00121
 47 Pd    0.00563   -0.00496    0.01540

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.754    32.754   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    133.716   133.716   1.3% ||
Hamiltonian:                                22.192     0.092   0.0% |
 Atomic:                                     4.094     2.984   0.0% |
  XC Correction:                             1.109     1.109   0.0% |
 Calculate atomic Hamiltonians:             13.033    13.033   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 4.920     4.920   0.0% |
LCAO initialization:                       119.868     0.308   0.0% |
 LCAO eigensolver:                           7.759     0.002   0.0% |
  Calculate projections:                     0.047     0.047   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 1.883     1.883   0.0% |
  Orbital Layouts:                           0.382     0.382   0.0% |
  Potential matrix:                          5.382     5.382   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                             110.105   110.105   1.1% |
 Set positions (LCAO WFS):                   1.696     0.718   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.692     0.692   0.0% |
  ST tci:                                    0.227     0.227   0.0% |
  mktci:                                     0.057     0.057   0.0% |
PWDescriptor:                                0.957     0.957   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                9883.938   764.462   7.5% |--|
 Davidson:                                7786.820  1390.378  13.6% |----|
  Apply H:                                 840.263   825.420   8.1% |--|
   HMM T:                                   14.843    14.843   0.1% |
  Subspace diag:                          1373.187     0.040   0.0% |
   calc_h_matrix:                         1051.397   216.155   2.1% ||
    Apply H:                               835.242   820.106   8.0% |--|
     HMM T:                                 15.136    15.136   0.1% |
   diagonalize:                             25.072    25.072   0.2% |
   rotate_psi:                             296.679   296.679   2.9% ||
  calc. matrices:                         2969.275  1285.122  12.5% |----|
   Apply H:                               1684.152  1654.293  16.2% |-----|
    HMM T:                                  29.859    29.859   0.3% |
  diagonalize:                             670.494   670.494   6.5% |--|
  rotate_psi:                              543.224   543.224   5.3% |-|
 Density:                                  843.870     0.008   0.0% |
  Atomic density matrices:                   2.010     2.010   0.0% |
  Mix:                                     334.831   334.831   3.3% ||
  Multipole moments:                         0.102     0.102   0.0% |
  Pseudo density:                          506.920   506.913   4.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              462.593     2.208   0.0% |
  Atomic:                                   78.263    50.936   0.5% |
   XC Correction:                           27.327    27.327   0.3% |
  Calculate atomic Hamiltonians:           270.831   270.831   2.6% ||
  Communicate:                               0.419     0.419   0.0% |
  Poisson:                                   1.215     1.215   0.0% |
  XC 3D grid:                              109.657   109.657   1.1% |
 Orthonormalize:                            26.192     0.003   0.0% |
  calc_s_matrix:                             4.019     4.019   0.0% |
  inverse-cholesky:                          1.511     1.511   0.0% |
  projections:                              14.828    14.828   0.1% |
  rotate_psi_s:                              5.831     5.831   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      48.558    48.558   0.5% |
-------------------------------------------------------------------
Total:                                             10242.020 100.0%

Memory usage: 1.35 GiB
Date: Fri Mar 24 09:29:02 2023
