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

User:   lacmarco@node060.cluster
Date:   Wed Mar 22 17:15:59 2023
Arch:   x86_64
Pid:    46767
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: -10243855.690308

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: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                AAu            PPd                
          Au             Au             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Au             Au          
                PPd    Au       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 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 Au     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 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     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 Pd     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 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 Au    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 Pd     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 Au     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 Pd     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 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     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 17:19:42  -172.329391
iter:   2 17:21:01  -161.230888  -1.33  -1.21
iter:   3 17:22:20  -165.136958  -1.45  -1.27
iter:   4 17:23:36  -171.187545  -1.02  -1.27
iter:   5 17:24:48  -154.487188  -0.64  -1.31
iter:   6 17:26:03  -141.255514  -1.73  -1.70
iter:   7 17:27:16  -135.995738  -1.74  -1.80
iter:   8 17:28:29  -135.936335  -2.49  -1.82
iter:   9 17:29:43  -135.929133c -2.21  -1.89
iter:  10 17:30:58  -133.830868  -2.30  -1.96
iter:  11 17:32:12  -133.633231  -2.67  -2.13
iter:  12 17:33:25  -133.644262c -3.12  -2.19
iter:  13 17:34:39  -133.450296c -3.26  -2.23
iter:  14 17:35:52  -133.455213c -2.91  -2.30
iter:  15 17:37:06  -133.442832c -3.35  -2.38
iter:  16 17:38:19  -133.344686c -4.02  -2.39
iter:  17 17:39:33  -133.300128c -3.47  -2.54
iter:  18 17:40:37  -133.306464c -3.77  -2.72
iter:  19 17:41:33  -133.304973c -4.32  -2.86
iter:  20 17:42:28  -133.300064c -4.44  -2.91
iter:  21 17:43:24  -133.404358c -4.17  -3.09
iter:  22 17:44:20  -133.293642c -4.35  -2.67
iter:  23 17:45:37  -133.291970c -5.17  -3.37
iter:  24 17:46:54  -133.291145c -5.40  -3.52
iter:  25 17:48:11  -133.290912c -5.64  -3.66
iter:  26 17:49:29  -133.290931c -5.58  -3.72
iter:  27 17:50:46  -133.291044c -6.01  -3.90
iter:  28 17:52:03  -133.292562c -5.98  -3.92
iter:  29 17:53:19  -133.291171c -6.29  -3.70
iter:  30 17:54:35  -133.291215c -6.71  -4.19c
iter:  31 17:55:50  -133.291254c -6.98  -4.24c
iter:  32 17:57:04  -133.291314c -7.24  -4.31c
iter:  33 17:58:15  -133.291281c -7.45c -4.37c

Converged after 33 iterations.

Dipole moment: (-158.356523, -1.419407, 0.112868) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -217.902666
Potential:      +23.286328
External:        +0.000000
XC:             +66.003103
Entropy (-ST):   -2.579667
Local:           -3.388213
--------------------------
Free energy:   -134.581115
Extrapolated:  -133.291281

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43470    1.46377
  0   350     -0.40453    1.33747
  0   351     -0.38475    1.24714
  0   352     -0.38102    1.22955

  1   349     -0.37922    1.22100
  1   350     -0.36332    1.14417
  1   351     -0.34738    1.06540
  1   352     -0.33857    1.02142


Fermi level: -0.33428

No gap

Forces in eV/Ang:
  0 Pd    0.10680   -0.02971    0.13414
  1 Pd    0.21048   -0.04012    0.21031
  2 Pd   -0.10259   -0.12606    0.08526
  3 Pd    0.03907    0.09137    0.00336
  4 Au   -0.19221    0.16342   -0.89189
  5 Pd   -0.34582    0.14215   -0.33746
  6 Pd    0.26274    0.24033   -0.20881
  7 Au   -0.04038    0.02129   -0.13432
  8 Pd    0.14219    0.10588   -0.30236
  9 Au    0.19156   -0.17016   -0.14469
 10 Pd   -0.13579   -0.14660    0.02511
 11 Pd    0.10121   -0.12865   -0.02090
 12 Pd   -0.21114   -0.02856    0.06224
 13 Pd    0.10094   -0.08578    0.16405
 14 Au   -0.13901   -0.19374   -0.02419
 15 Au    0.07152    0.43083   -0.05174
 16 Au    0.37643   -0.25254    0.29387
 17 Pd    0.21602    0.13316    0.41245
 18 Pd    0.07921   -0.09515    0.25738
 19 Au   -0.21639    0.16831    0.63416
 20 Pd   -0.01570   -0.24548    0.08778
 21 Pd    0.08215    0.06529    0.30992
 22 Pd   -0.11915   -0.04683   -0.33734
 23 Pd   -0.22193   -0.04561   -0.42453
 24 Pd    0.02530   -0.10596    0.42475
 25 Au   -0.06823   -0.11985   -0.22775
 26 Pd    0.02530   -0.13793   -0.09927
 27 Pd    0.19895    0.02694   -0.05114
 28 Pd   -0.22226    0.04081   -0.32639
 29 Pd    0.08529    0.19312   -0.36415
 30 Au   -0.10885    0.00044    0.12808
 31 Pd   -0.24836   -0.16641    0.05685
 32 Pd    0.11286   -0.16500    0.08948
 33 Pd   -0.12826   -0.03416   -0.00455
 34 Pd    0.19318   -0.02007    0.08782
 35 Au    0.11409    0.14418    0.28811
 36 Pd   -0.14438    0.06137    0.01439
 37 Pd   -0.03653    0.28597   -0.28353
 38 Pd    0.01558    0.21447    0.16910
 39 Pd   -0.20443   -0.19809    0.16758
 40 Pd   -0.02493    0.07223    0.37724
 41 Pd   -0.02027   -0.39328    0.14179
 42 Pd   -0.05796    0.19516    0.33106
 43 Pd    0.13176   -0.19021    0.28826
 44 Pd    0.08174    0.09023   -0.14985
 45 Pd    0.00194   -0.04357   -0.30112
 46 Pd    0.04165    0.31949   -0.61233

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291566   -0.002971   10.013414    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097120    2.194633   10.021031    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577848    4.018243   10.827913    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796828    1.841341   10.819723    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.261664    3.680751   11.549584    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451118    1.479978   11.605027    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.999939    3.322000   12.437279    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.174441    1.101451   12.444728    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704732    2.942115   13.247311    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.914483    0.715866   13.263077    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369714    2.550426   14.099445    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598228    0.353575   14.094843    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054958    2.195789   14.922544    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290980   -0.008578   14.932725    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.779020    1.812830   15.733288    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.595259    4.073932   15.730533    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.523343    1.440509   16.584480    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302488    3.677724   16.596338    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186400    1.089808   17.400218    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.952027    3.314798   17.437896    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893757    0.708334   18.202645    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698728    2.938056   18.224858    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576192    0.361758   18.979519    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361099    2.560525   18.970800    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873788    4.386695   10.042475    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.659622    6.583950    9.977225    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181009    8.414346   10.809459    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.403188    6.232188   10.814273    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849032    8.065780   11.606135    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.084601    5.882366   11.602359    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.553152    7.695302   12.470968    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744015    5.479971   12.463845    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292172    7.312317   13.286495    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.472873    5.126756   13.277092    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.992983    6.960369   14.105715    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.189888    4.778149   14.125744    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.652006    6.602072   14.917759    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867606    4.425887   14.887967    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384851    6.250942   15.752617    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158036    8.408330   15.752465    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.073579    5.870276   16.592817    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.869231    8.022370   16.569272    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.763055    5.516128   17.407586    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577213    7.676236   17.403306    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493874    5.139195   18.178881    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281079    7.324460   18.163755    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.977830    6.994325   18.952020    ( 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 18:00:18  -145.544813  -1.33
iter:   2 18:01:36  -194.982841  -0.99  -1.72
iter:   3 18:02:54  -139.351195  -1.52  -1.36
iter:   4 18:04:11  -134.906303  -2.13  -1.97
iter:   5 18:05:30  -134.199754  -2.87  -2.29
iter:   6 18:06:49  -134.036543  -3.16  -2.43
iter:   7 18:08:07  -134.219378c -2.84  -2.45
iter:   8 18:09:26  -133.741237  -3.69  -2.31
iter:   9 18:10:43  -133.703090  -3.67  -2.70
iter:  10 18:12:00  -133.690740c -3.85  -2.81
iter:  11 18:13:17  -133.681506c -4.36  -2.96
iter:  12 18:14:36  -133.680396c -4.71  -3.07
iter:  13 18:15:53  -133.692829c -4.95  -3.11
iter:  14 18:17:12  -133.677014c -4.43  -3.03
iter:  15 18:18:30  -133.677412c -4.93  -3.38
iter:  16 18:19:49  -133.676921c -5.50  -3.49
iter:  17 18:21:18  -133.675898c -5.13  -3.57
iter:  18 18:22:30  -133.675931c -5.52  -3.77
iter:  19 18:23:29  -133.675815c -5.90  -3.87
iter:  20 18:24:28  -133.675791c -6.11  -3.67
iter:  21 18:25:27  -133.675605c -6.45  -3.97
iter:  22 18:26:26  -133.675586c -6.36  -4.08c
iter:  23 18:27:27  -133.675604c -6.80  -4.18c
iter:  24 18:28:49  -133.675615c -6.82  -4.25c
iter:  25 18:30:11  -133.675524c -6.99  -4.33c
iter:  26 18:31:34  -133.675785c -7.17  -4.24c
iter:  27 18:32:55  -133.675642c -7.19  -4.37c
iter:  28 18:34:17  -133.675659c -7.38  -4.67c
iter:  29 18:35:39  -133.675676c -7.57c -4.81c

Converged after 29 iterations.

Dipole moment: (-160.170622, -2.300384, 0.106477) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -224.647426
Potential:      +28.802129
External:        +0.000000
XC:             +66.836457
Entropy (-ST):   -2.567227
Local:           -3.383223
--------------------------
Free energy:   -134.959290
Extrapolated:  -133.675676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44312    1.46147
  0   350     -0.41238    1.33236
  0   351     -0.39348    1.24583
  0   352     -0.38936    1.22637

  1   349     -0.38374    1.19957
  1   350     -0.36958    1.13074
  1   351     -0.35043    1.03574
  1   352     -0.34488    1.00798


Fermi level: -0.34328

No gap

Forces in eV/Ang:
  0 Pd    0.02887   -0.06490    0.09406
  1 Pd    0.18150   -0.06331    0.08053
  2 Pd   -0.06721    0.06013   -0.06032
  3 Pd   -0.00831   -0.03457   -0.08802
  4 Au    0.01956    0.06697   -0.33191
  5 Pd   -0.09387   -0.02086   -0.21710
  6 Pd   -0.15217    0.01457    0.07313
  7 Au   -0.04184    0.12549    0.04289
  8 Pd    0.04657   -0.03129    0.07316
  9 Au   -0.02186   -0.01764    0.00536
 10 Pd   -0.01200    0.01926   -0.04374
 11 Pd    0.03844    0.01584    0.06210
 12 Pd   -0.01656    0.02866    0.03293
 13 Pd    0.05651   -0.05210    0.03856
 14 Au    0.03282    0.09953    0.08973
 15 Au   -0.05794   -0.09992    0.07354
 16 Au   -0.04315   -0.01147   -0.15193
 17 Pd    0.08192    0.08733    0.17108
 18 Pd    0.14891   -0.03465    0.21396
 19 Au    0.07856    0.04081    0.32647
 20 Pd   -0.03601    0.01899    0.01550
 21 Pd   -0.04087    0.05683   -0.00900
 22 Pd   -0.09162   -0.04180   -0.14120
 23 Pd   -0.10904    0.02290   -0.11144
 24 Pd    0.02397   -0.03630    0.12413
 25 Au    0.01758   -0.07385   -0.01881
 26 Pd   -0.00092   -0.05674   -0.08476
 27 Pd    0.00016    0.07929   -0.02791
 28 Pd   -0.01551   -0.02594   -0.27485
 29 Pd   -0.02107    0.06551   -0.16829
 30 Au   -0.09088   -0.03304   -0.06128
 31 Pd   -0.01924    0.14155   -0.03798
 32 Pd    0.04152   -0.05379    0.01011
 33 Pd    0.08324   -0.00157   -0.05338
 34 Pd    0.03816    0.05776    0.01707
 35 Au   -0.08856   -0.08595   -0.07203
 36 Pd   -0.01688    0.07400    0.05547
 37 Pd    0.01304   -0.06082    0.13664
 38 Pd   -0.01483    0.03710   -0.02006
 39 Pd    0.00140   -0.01678   -0.03528
 40 Pd   -0.00755   -0.11078    0.17039
 41 Pd    0.06010   -0.03148   -0.13879
 42 Pd    0.02347   -0.06937    0.20379
 43 Pd    0.05439   -0.13811    0.22623
 44 Pd    0.03865    0.03582   -0.00453
 45 Pd   -0.03616   -0.04280   -0.02050
 46 Pd   -0.00415    0.15910   -0.18927

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297675   -0.011845   10.028380    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.124881    2.185718   10.036049    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566998    4.022917   10.822271    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796682    1.839090   10.808695    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.259692    3.692975   11.487107    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.431286    1.480630   11.569842    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.986809    3.329390   12.441681    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.168229    1.117776   12.447036    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713892    2.940613   13.249557    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.916151    0.709710   13.260411    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365062    2.549469   14.094506    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605416    0.352602   14.102194    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047991    2.198744   14.928137    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300441   -0.017133   14.941378    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.779949    1.820912   15.744050    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.589600    4.071278   15.738616    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.526595    1.433229   16.572101    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317814    3.691818   16.627451    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207017    1.083238   17.433157    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.956939    3.323835   17.493734    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888852    0.705060   18.206628    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695469    2.946734   18.230881    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561880    0.355402   18.953911    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.342216    2.562360   18.946934    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877397    4.379667   10.067947    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.660263    6.571864    9.969592    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181478    8.404002   10.796473    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.407803    6.242815   10.809570    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.841941    8.063450   11.563919    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083913    5.895091   11.572714    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.539171    7.691143   12.466194    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.735850    5.493986   12.460366    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.300017    7.301720   13.289838    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480412    5.125769   13.270252    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.002260    6.967193   14.109897    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.181350    4.770636   14.123311    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.646541    6.612826   14.925090    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868407    4.424820   14.898657    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383340    6.260576   15.753992    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.153490    8.401637   15.751885    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.072052    5.857968   16.623029    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.876346    8.009314   16.555037    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.764678    5.511885   17.440943    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587119    7.654418   17.438507    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.500639    5.145799   18.174848    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276562    7.318053   18.154212    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.978269    7.021778   18.913996    ( 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 18:37:40  -138.059060  -1.77
iter:   2 18:39:01  -159.031788  -1.47  -1.93
iter:   3 18:40:24  -136.203058  -1.96  -1.60
iter:   4 18:41:50  -134.199034  -2.57  -2.15
iter:   5 18:43:15  -133.913580  -3.21  -2.48
iter:   6 18:44:28  -133.898321c -3.94  -2.67
iter:   7 18:45:44  -133.820628c -3.69  -2.71
iter:   8 18:47:02  -133.814814c -4.46  -2.94
iter:   9 18:48:20  -133.806653c -4.20  -3.00
iter:  10 18:49:37  -133.805235c -4.69  -3.17
iter:  11 18:50:54  -133.805743c -5.05  -3.26
iter:  12 18:52:11  -133.802913c -5.07  -3.29
iter:  13 18:53:30  -133.804064c -4.98  -3.41
iter:  14 18:54:47  -133.802168c -5.48  -3.61
iter:  15 18:56:04  -133.802126c -5.97  -3.61
iter:  16 18:57:21  -133.801770c -5.57  -3.75
iter:  17 18:58:39  -133.802048c -6.05  -3.99
iter:  18 18:59:56  -133.801695c -6.40  -4.01c
iter:  19 19:01:13  -133.801967c -6.63  -4.16c
iter:  20 19:02:30  -133.801636c -6.68  -4.14c
iter:  21 19:03:48  -133.801779c -6.96  -4.30c
iter:  22 19:05:05  -133.801749c -7.09  -4.43c
iter:  23 19:06:22  -133.801782c -7.34  -4.54c
iter:  24 19:07:39  -133.801721c -7.47c -4.59c

Converged after 24 iterations.

Dipole moment: (-159.817482, -1.926574, 0.102753) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -228.342690
Potential:      +31.727380
External:        +0.000000
XC:             +67.482747
Entropy (-ST):   -2.548258
Local:           -3.395029
--------------------------
Free energy:   -135.075850
Extrapolated:  -133.801721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45395    1.45891
  0   350     -0.42116    1.32029
  0   351     -0.40540    1.24791
  0   352     -0.40056    1.22505

  1   349     -0.39218    1.18489
  1   350     -0.37885    1.11985
  1   351     -0.35758    1.01404
  1   352     -0.34949    0.97360


Fermi level: -0.35477

No gap

Forces in eV/Ang:
  0 Pd    0.01133   -0.02662    0.04317
  1 Pd    0.11122   -0.07759   -0.00702
  2 Pd   -0.01690    0.04921   -0.03331
  3 Pd   -0.01570   -0.04219   -0.01277
  4 Au    0.00867   -0.00712   -0.16275
  5 Pd    0.01487   -0.03109   -0.10123
  6 Pd   -0.07899    0.00120    0.14730
  7 Au   -0.07492    0.00812    0.05809
  8 Pd   -0.05270   -0.01299    0.03571
  9 Au   -0.00543    0.03729   -0.00971
 10 Pd    0.02877    0.05436   -0.06799
 11 Pd   -0.01735    0.04466   -0.07925
 12 Pd    0.03624    0.02639    0.13401
 13 Pd    0.02010   -0.00057    0.00738
 14 Au   -0.06101    0.02927    0.05484
 15 Au    0.03038   -0.01873    0.02063
 16 Au    0.06207   -0.01758   -0.11246
 17 Pd    0.04069    0.00041    0.02292
 18 Pd    0.00662    0.02258    0.08868
 19 Au    0.04817   -0.02788    0.18372
 20 Pd   -0.01706    0.08588   -0.03067
 21 Pd   -0.02864    0.00634   -0.00956
 22 Pd   -0.03393    0.01702   -0.08680
 23 Pd   -0.06872    0.00207   -0.01186
 24 Pd    0.00135   -0.01963    0.00235
 25 Au    0.03611   -0.02987   -0.03807
 26 Pd   -0.01884    0.02219   -0.02151
 27 Pd   -0.05661    0.05277   -0.02683
 28 Pd    0.00758    0.01809   -0.14938
 29 Pd   -0.02763    0.00121   -0.04662
 30 Au   -0.00277    0.04739   -0.00444
 31 Pd    0.00304    0.06505    0.06168
 32 Pd   -0.01027    0.03546   -0.05792
 33 Pd    0.02710   -0.00835   -0.02764
 34 Pd   -0.05116   -0.04218   -0.03936
 35 Au   -0.01614   -0.03209   -0.05673
 36 Pd    0.07574   -0.05760    0.05446
 37 Pd   -0.03990   -0.02644    0.13378
 38 Pd   -0.02678   -0.10000   -0.07492
 39 Pd    0.10318    0.04281   -0.03928
 40 Pd   -0.00859   -0.12011   -0.03506
 41 Pd    0.03395    0.06211   -0.16709
 42 Pd    0.04902   -0.05680    0.10536
 43 Pd   -0.02187    0.02081    0.11251
 44 Pd    0.02413   -0.02776    0.04924
 45 Pd    0.00088   -0.02943    0.07256
 46 Pd   -0.02636    0.05621    0.03222

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.302954   -0.019394   10.041945    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.154163    2.170466   10.043184    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.559228    4.030271   10.816394    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794809    1.833206   10.802846    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.257769    3.698474   11.428762    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.421812    1.478101   11.537701    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973747    3.335365   12.462400    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.154350    1.125177   12.454740    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711249    2.939517   13.251744    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.918434    0.710797   13.256129    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365879    2.555277   14.082964    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606764    0.357199   14.092846    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048098    2.203357   14.950833    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308161   -0.021433   14.947738    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.769443    1.825668   15.755768    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.592977    4.073124   15.743935    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.541854    1.424709   16.554753    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.332205    3.698717   16.647480    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216504    1.082968   17.461585    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.963055    3.325164   17.549438    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884340    0.713417   18.204666    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691108    2.951668   18.235667    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550115    0.355012   18.927385    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.322304    2.562741   18.931014    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879233    4.372835   10.083041    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664963    6.561500    9.958227    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179184    8.401750   10.787287    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.403668    6.254839   10.803225    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837610    8.065815   11.522236    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080674    5.902391   11.550331    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.532278    7.696663   12.465465    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.730118    5.506553   12.468982    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.302804    7.300991   13.283627    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485501    5.123730   13.263616    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.000547    6.963158   14.106719    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.177341    4.765023   14.117757    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.653911    6.608986   14.936007    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.862312    4.424222   14.918684    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379025    6.252033   15.745580    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164482    8.402985   15.748025    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.069901    5.836640   16.633682    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883695    8.008683   16.526950    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771779    5.504458   17.472950    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.589179    7.647121   17.471687    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.507728    5.145250   18.178740    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275078    7.310803   18.157600    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.975061    7.044210   18.897039    ( 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 19:09:27  -136.218349  -1.95
iter:   2 19:10:45  -150.208872  -1.71  -2.05
iter:   3 19:12:03  -135.365808  -2.18  -1.70
iter:   4 19:13:20  -134.076246  -2.79  -2.23
iter:   5 19:14:35  -133.913682  -3.40  -2.59
iter:   6 19:15:50  -133.925086c -4.00  -2.84
iter:   7 19:17:06  -133.882660c -4.23  -2.79
iter:   8 19:18:23  -133.869922c -4.27  -2.99
iter:   9 19:19:39  -133.868601c -4.58  -3.19
iter:  10 19:20:55  -133.868120c -5.12  -3.29
iter:  11 19:22:02  -133.867236c -5.26  -3.32
iter:  12 19:23:00  -133.865582c -5.15  -3.41
iter:  13 19:23:59  -133.864626c -5.25  -3.65
iter:  14 19:24:57  -133.865445c -5.85  -3.65
iter:  15 19:25:56  -133.864636c -6.14  -3.79
iter:  16 19:26:54  -133.864874c -5.85  -3.84
iter:  17 19:27:54  -133.864638c -6.19  -3.79
iter:  18 19:29:14  -133.864628c -6.30  -4.07c
iter:  19 19:30:35  -133.864566c -6.87  -4.29c
iter:  20 19:31:55  -133.864930c -6.82  -4.33c
iter:  21 19:33:15  -133.864661c -7.08  -4.25c
iter:  22 19:34:36  -133.864748c -7.12  -4.51c
iter:  23 19:35:57  -133.864799c -7.50c -4.65c

Converged after 23 iterations.

Dipole moment: (-158.590732, -1.131922, 0.097355) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -232.002863
Potential:      +34.650214
External:        +0.000000
XC:             +68.146370
Entropy (-ST):   -2.529810
Local:           -3.393616
--------------------------
Free energy:   -135.129704
Extrapolated:  -133.864799

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46397    1.44979
  0   350     -0.43194    1.31338
  0   351     -0.41695    1.24432
  0   352     -0.41350    1.22800

  1   349     -0.40437    1.18434
  1   350     -0.38815    1.10494
  1   351     -0.36704    0.99983
  1   352     -0.35448    0.93708


Fermi level: -0.36708

No gap

Forces in eV/Ang:
  0 Pd   -0.00661    0.02001   -0.02886
  1 Pd    0.01094   -0.04842   -0.00174
  2 Pd    0.00795    0.00341    0.01480
  3 Pd    0.01264    0.00262    0.03430
  4 Au    0.02850   -0.04678   -0.04235
  5 Pd    0.04526    0.01595   -0.01850
  6 Pd   -0.02785   -0.02236    0.08135
  7 Au    0.00471    0.02559    0.04876
  8 Pd   -0.05741    0.02447    0.02136
  9 Au   -0.02936    0.02977   -0.01257
 10 Pd    0.01961    0.05520   -0.05134
 11 Pd   -0.03538    0.02485   -0.10694
 12 Pd    0.00465   -0.00141    0.11003
 13 Pd    0.02920   -0.00575    0.00901
 14 Au    0.03317    0.04304   -0.00009
 15 Au    0.02189   -0.08984    0.00271
 16 Au    0.01783    0.04306   -0.08707
 17 Pd   -0.00048   -0.06373   -0.04868
 18 Pd   -0.04823    0.00886    0.01318
 19 Au   -0.01513   -0.00749    0.09866
 20 Pd   -0.00241    0.04787   -0.00739
 21 Pd    0.01506   -0.03022   -0.02168
 22 Pd   -0.00636    0.05469   -0.03887
 23 Pd   -0.02595   -0.01781    0.05838
 24 Pd   -0.01742   -0.00807   -0.00656
 25 Au    0.01538    0.00997   -0.00847
 26 Pd   -0.01449    0.03825    0.02308
 27 Pd   -0.05338   -0.01100   -0.00862
 28 Pd    0.03093   -0.00314   -0.03716
 29 Pd   -0.02319   -0.04059    0.02233
 30 Au   -0.01164    0.00291    0.02940
 31 Pd    0.01695    0.00884    0.05527
 32 Pd   -0.02762    0.05382   -0.04219
 33 Pd   -0.00838   -0.00822   -0.04944
 34 Pd   -0.03984   -0.03770   -0.07275
 35 Au   -0.01926    0.00212   -0.05853
 36 Pd    0.05078   -0.03937    0.01455
 37 Pd   -0.00739   -0.00574    0.12252
 38 Pd    0.04493   -0.02742   -0.01169
 39 Pd    0.02871   -0.03117    0.00233
 40 Pd    0.02838   -0.00274   -0.06495
 41 Pd   -0.00105    0.01523   -0.06382
 42 Pd    0.01040    0.02245    0.02703
 43 Pd   -0.01730    0.05201    0.00232
 44 Pd    0.01526   -0.03489    0.06178
 45 Pd    0.02921   -0.01191    0.01677
 46 Pd   -0.02240   -0.01096    0.04613

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304335   -0.019599   10.043401    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.166330    2.159252   10.046946    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.556924    4.032615   10.816602    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796147    1.832175   10.804822    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.260298    3.695393   11.399549    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.422347    1.480126   11.522643    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966276    3.335365   12.478063    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.150838    1.132206   12.462929    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704394    2.942677   13.254429    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.915842    0.713834   13.252688    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367766    2.563476   14.072886    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603465    0.361116   14.077077    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047337    2.204511   14.971758    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.315248   -0.024426   14.951914    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.771006    1.832830   15.759670    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.596313    4.062635   15.746294    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.549414    1.426829   16.538536    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.337933    3.693824   16.650460    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214841    1.083077   17.474550    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.962377    3.325984   17.584006    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882352    0.720697   18.203911    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691965    2.949972   18.235538    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544516    0.361372   18.912003    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.311320    2.560518   18.931066    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877823    4.369026   10.089873    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.668002    6.558654    9.952833    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176830    8.404759   10.786437    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396672    6.257503   10.799881    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.839235    8.065839   11.501666    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076992    5.900715   11.543581    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.527217    7.697930   12.469085    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.729346    5.511764   12.478220    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.300993    7.306330   13.277148    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486032    5.121931   13.254673    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.996427    6.957841   14.096984    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.173234    4.763584   14.109243    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661415    6.604171   14.941414    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859833    4.424078   14.940119    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383858    6.248027   15.742666    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169831    8.397819   15.747860    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.072923    5.830029   16.632030    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886033    8.007934   16.510576    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.774872    5.505802   17.488896    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588850    7.649342   17.484690    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.512454    5.141463   18.187010    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278129    7.306642   18.158688    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.971480    7.052110   18.893094    ( 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 19:37:52  -134.285558  -2.47
iter:   2 19:39:12  -136.181449  -2.58  -2.44
iter:   3 19:40:30  -134.353302  -2.87  -2.11
iter:   4 19:41:49  -133.903851  -3.64  -2.43
iter:   5 19:43:09  -133.895588  -4.22  -3.12
iter:   6 19:44:23  -133.891572c -4.79  -3.17
iter:   7 19:45:40  -133.889195c -4.74  -3.31
iter:   8 19:46:57  -133.888255c -5.04  -3.48
iter:   9 19:48:13  -133.888760c -5.48  -3.59
iter:  10 19:49:31  -133.887905c -5.59  -3.66
iter:  11 19:50:47  -133.887999c -5.56  -3.56
iter:  12 19:52:06  -133.887742c -6.05  -3.94
iter:  13 19:53:23  -133.887623c -6.26  -4.04c
iter:  14 19:54:40  -133.887603c -6.58  -4.17c
iter:  15 19:55:57  -133.887496c -6.54  -4.23c
iter:  16 19:57:15  -133.887668c -6.86  -4.32c
iter:  17 19:58:31  -133.887461c -7.17  -4.36c
iter:  18 19:59:49  -133.887531c -7.42c -4.44c

Converged after 18 iterations.

Dipole moment: (-158.305538, -0.736260, 0.095877) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.032726
Potential:      +36.294256
External:        +0.000000
XC:             +68.500209
Entropy (-ST):   -2.522515
Local:           -3.388012
--------------------------
Free energy:   -135.148789
Extrapolated:  -133.887531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47071    1.44831
  0   350     -0.44025    1.31880
  0   351     -0.42372    1.24271
  0   352     -0.41974    1.22388

  1   349     -0.41166    1.18517
  1   350     -0.39463    1.10186
  1   351     -0.37293    0.99368
  1   352     -0.35904    0.92438


Fermi level: -0.37419

No gap

Forces in eV/Ang:
  0 Pd   -0.00966    0.03415   -0.01852
  1 Pd   -0.02698   -0.01168   -0.01254
  2 Pd    0.00593   -0.01257    0.01198
  3 Pd    0.02264    0.02287    0.03192
  4 Au    0.02214   -0.02896   -0.00275
  5 Pd    0.04757    0.01871    0.01882
  6 Pd    0.01836   -0.00472    0.01749
  7 Au    0.00498   -0.00328    0.01569
  8 Pd   -0.02815    0.02637    0.00079
  9 Au   -0.01726    0.00659    0.02476
 10 Pd    0.00047    0.01591   -0.04522
 11 Pd   -0.02286    0.00798   -0.05531
 12 Pd    0.01272   -0.01156    0.05063
 13 Pd   -0.00145    0.00006   -0.00985
 14 Au    0.00532   -0.02141   -0.02268
 15 Au    0.03894    0.01310    0.00053
 16 Au    0.00000    0.00831   -0.03601
 17 Pd   -0.01904   -0.02942   -0.04288
 18 Pd   -0.04601   -0.01330   -0.00181
 19 Au   -0.03497    0.02228    0.04729
 20 Pd   -0.00087   -0.00255   -0.00594
 21 Pd    0.01195   -0.00742   -0.00898
 22 Pd    0.00482    0.03612   -0.01703
 23 Pd    0.00456   -0.02942    0.04774
 24 Pd   -0.01923   -0.00068    0.00786
 25 Au   -0.00387    0.01206    0.00878
 26 Pd   -0.00631   -0.00208    0.02738
 27 Pd   -0.01683   -0.02649   -0.00373
 28 Pd    0.01139   -0.01190    0.01305
 29 Pd   -0.01596   -0.02923    0.02845
 30 Au    0.01777    0.01264   -0.00272
 31 Pd   -0.00278   -0.03660    0.00928
 32 Pd   -0.03021    0.02308   -0.02235
 33 Pd   -0.00890   -0.00175   -0.01279
 34 Pd   -0.01241   -0.00518   -0.05492
 35 Au   -0.00551    0.01605   -0.02726
 36 Pd    0.02082   -0.02289    0.00354
 37 Pd   -0.00955    0.01243    0.05519
 38 Pd    0.01910   -0.03613    0.01929
 39 Pd    0.01678   -0.00348    0.00413
 40 Pd    0.02527    0.01997   -0.05060
 41 Pd   -0.00840    0.01305   -0.00474
 42 Pd    0.01216    0.02732   -0.00982
 43 Pd    0.00246    0.03213   -0.04271
 44 Pd    0.00664   -0.01290    0.01065
 45 Pd    0.01970   -0.00068    0.00103
 46 Pd   -0.00676   -0.01589    0.02940

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303439   -0.015514   10.041739    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.166151    2.155093   10.046265    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.556953    4.031897   10.817791    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799277    1.834659   10.808939    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.263911    3.691213   11.392084    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.428482    1.482711   11.521124    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966188    3.334689   12.484200    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.150442    1.133720   12.466983    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699393    2.946503   13.255652    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.912858    0.715385   13.255371    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368279    2.567443   14.064615    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599914    0.363176   14.066901    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048999    2.203434   14.982880    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.316674   -0.025192   14.951528    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.772066    1.832031   15.758020    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.601837    4.061611   15.747248    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.550611    1.428355   16.529528    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.336903    3.689374   16.646046    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209162    1.081295   17.477904    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.958272    3.329101   17.598517    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881649    0.722200   18.202930    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693382    2.948929   18.234097    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.543619    0.367201   18.906109    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.309243    2.556365   18.937017    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875130    4.368043   10.092578    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.668289    6.559328    9.952893    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175484    8.404917   10.789466    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392871    6.255033   10.798576    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.841107    8.064180   11.497927    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.073972    5.896766   11.545304    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.528209    7.699804   12.469038    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.728882    5.508883   12.481149    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296785    7.310305   13.272821    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485504    5.121348   13.250965    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.993953    6.956324   14.087838    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.171199    4.764845   14.103387    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665780    6.600410   14.943313    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858079    4.425169   14.952619    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387135    6.242303   15.744260    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173452    8.396524   15.748005    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076775    5.830503   16.625579    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885764    8.009738   16.505647    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777336    5.509060   17.491718    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.589242    7.653487   17.482777    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.514431    5.139095   18.190173    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281127    7.305501   18.159291    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.969798    7.052266   18.895720    ( 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 20:01:40  -133.959725  -3.07
iter:   2 20:02:56  -135.356355  -3.10  -2.79
iter:   3 20:04:14  -133.899819  -3.47  -2.18
iter:   4 20:05:30  -133.897403  -4.42  -3.32
iter:   5 20:06:47  -133.895514c -5.15  -3.42
iter:   6 20:08:04  -133.895278c -5.31  -3.54
iter:   7 20:09:20  -133.895006c -5.36  -3.64
iter:   8 20:10:37  -133.894736c -5.77  -3.84
iter:   9 20:11:52  -133.895957c -6.05  -3.89
iter:  10 20:13:08  -133.894840c -6.04  -3.79
iter:  11 20:14:24  -133.894833c -6.19  -4.16c
iter:  12 20:15:40  -133.894819c -6.68  -4.24c
iter:  13 20:16:57  -133.894740c -6.98  -4.34c
iter:  14 20:18:14  -133.894696c -7.08  -4.39c
iter:  15 20:19:31  -133.894815c -7.26  -4.61c
iter:  16 20:20:48  -133.894645c -7.34  -4.51c
iter:  17 20:22:06  -133.894707c -7.89c -4.69c

Converged after 17 iterations.

Dipole moment: (-158.588852, -0.818745, 0.094575) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.718007
Potential:      +36.874621
External:        +0.000000
XC:             +68.595721
Entropy (-ST):   -2.522614
Local:           -3.385735
--------------------------
Free energy:   -135.156014
Extrapolated:  -133.894707

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47181    1.44819
  0   350     -0.44286    1.32542
  0   351     -0.42511    1.24393
  0   352     -0.42062    1.22268

  1   349     -0.41282    1.18532
  1   350     -0.39579    1.10198
  1   351     -0.37405    0.99366
  1   352     -0.36041    0.92557


Fermi level: -0.37532

No gap

Forces in eV/Ang:
  0 Pd   -0.00422    0.01527   -0.00790
  1 Pd   -0.00489   -0.00586    0.00012
  2 Pd    0.00367   -0.00284    0.00124
  3 Pd    0.00689    0.00647    0.02528
  4 Au    0.00598   -0.00203    0.00341
  5 Pd    0.01310    0.01319    0.01188
  6 Pd    0.01077   -0.00370    0.00951
  7 Au    0.01859    0.00014    0.00058
  8 Pd   -0.00172    0.01661    0.01177
  9 Au   -0.00818   -0.00304    0.00749
 10 Pd   -0.00529    0.00228   -0.02397
 11 Pd   -0.00001   -0.00797   -0.02288
 12 Pd   -0.00216    0.00663    0.02230
 13 Pd   -0.00160   -0.00923   -0.00550
 14 Au    0.00085    0.00157   -0.00018
 15 Au    0.00349    0.01515   -0.01125
 16 Au   -0.00473    0.00314   -0.00692
 17 Pd    0.00239   -0.01143   -0.00742
 18 Pd   -0.01374   -0.00735    0.00582
 19 Au   -0.02646    0.01626    0.02779
 20 Pd   -0.01038   -0.00138   -0.00657
 21 Pd   -0.00348    0.00965   -0.01058
 22 Pd    0.00187    0.00796   -0.01657
 23 Pd    0.00817   -0.02331    0.00630
 24 Pd   -0.01100    0.00245    0.01225
 25 Au   -0.01012    0.00238    0.00989
 26 Pd   -0.00007   -0.01014    0.01770
 27 Pd   -0.00466   -0.01585   -0.01081
 28 Pd   -0.00267   -0.00340    0.01499
 29 Pd   -0.00970   -0.01038    0.00906
 30 Au    0.00052   -0.00698   -0.00830
 31 Pd    0.00031   -0.01593    0.00435
 32 Pd   -0.01730   -0.00628    0.00919
 33 Pd   -0.00712    0.00492   -0.00398
 34 Pd    0.01052    0.00211   -0.01812
 35 Au    0.00781    0.00152   -0.00381
 36 Pd   -0.00707    0.00787   -0.01369
 37 Pd   -0.00350    0.00430    0.01954
 38 Pd    0.01936    0.00639    0.00841
 39 Pd   -0.01269   -0.01295    0.00103
 40 Pd    0.00882    0.01369   -0.01621
 41 Pd    0.00221   -0.00968   -0.00368
 42 Pd    0.00833    0.01842   -0.00313
 43 Pd    0.01080    0.00257   -0.03449
 44 Pd    0.00924    0.00249    0.00744
 45 Pd    0.00815   -0.00574   -0.00634
 46 Pd    0.00682   -0.00397   -0.00233

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.106    35.106   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    143.368   143.368   1.3% ||
Hamiltonian:                                21.444     0.141   0.0% |
 Atomic:                                     1.950     0.909   0.0% |
  XC Correction:                             1.040     1.040   0.0% |
 Calculate atomic Hamiltonians:             13.261    13.261   0.1% |
 Communicate:                                0.302     0.302   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.076     0.076   0.0% |
 XC 3D grid:                                 5.711     5.711   0.1% |
LCAO initialization:                       128.059     0.399   0.0% |
 LCAO eigensolver:                           6.824     0.004   0.0% |
  Calculate projections:                     0.053     0.053   0.0% |
  DenseAtomicCorrection:                     0.044     0.044   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           0.602     0.602   0.0% |
  Potential matrix:                          6.053     6.053   0.1% |
  Sum over cells:                            0.055     0.055   0.0% |
 LCAO to grid:                             119.349   119.349   1.1% |
 Set positions (LCAO WFS):                   1.487     0.315   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.843     0.843   0.0% |
  ST tci:                                    0.261     0.261   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.981     0.981   0.0% |
Redistribute:                                0.051     0.051   0.0% |
SCF-cycle:                               10808.190   321.437   2.9% ||
 Davidson:                                9099.356  1672.675  14.9% |-----|
  Apply H:                                 916.545   897.682   8.0% |--|
   HMM T:                                   18.863    18.863   0.2% |
  Subspace diag:                          1544.991     0.046   0.0% |
   calc_h_matrix:                         1159.784   244.555   2.2% ||
    Apply H:                               915.229   895.278   8.0% |--|
     HMM T:                                 19.951    19.951   0.2% |
   diagonalize:                             25.863    25.863   0.2% |
   rotate_psi:                             359.297   359.297   3.2% ||
  calc. matrices:                         3276.614  1449.770  13.0% |----|
   Apply H:                               1826.844  1789.099  16.0% |-----|
    HMM T:                                  37.745    37.745   0.3% |
  diagonalize:                            1021.430  1021.430   9.1% |---|
  rotate_psi:                              667.102   667.102   6.0% |-|
 Density:                                  895.792     0.010   0.0% |
  Atomic density matrices:                   2.756     2.756   0.0% |
  Mix:                                     366.170   366.170   3.3% ||
  Multipole moments:                         0.144     0.144   0.0% |
  Pseudo density:                          526.712   526.704   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              459.350     2.986   0.0% |
  Atomic:                                   48.654    28.333   0.3% |
   XC Correction:                           20.321    20.321   0.2% |
  Calculate atomic Hamiltonians:           286.763   286.763   2.6% ||
  Communicate:                               1.488     1.488   0.0% |
  Poisson:                                   1.430     1.430   0.0% |
  XC 3D grid:                              118.028   118.028   1.1% |
 Orthonormalize:                            32.254     0.004   0.0% |
  calc_s_matrix:                             5.330     5.330   0.0% |
  inverse-cholesky:                          0.418     0.418   0.0% |
  projections:                              17.942    17.942   0.2% |
  rotate_psi_s:                              8.560     8.560   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      53.487    53.487   0.5% |
-------------------------------------------------------------------
Total:                                             11190.688 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 20:22:29 2023
