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

User:   lacmarco@node246.cluster
Date:   Wed Mar 22 20:58:02 2023
Arch:   x86_64
Pid:    52547
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: -9864478.573103

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: 224.75 MiB
  Calculator: 685.25 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: 594.95 MiB
      Arrays psit_nG: 272.75 MiB
      Eigensolver: 304.02 MiB
      Projections: 2.77 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: 537
Number of bands in calculation: 429
Number of valence electrons: 707
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                                        Pd        
                   Pd             Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            PAu                
          Pd             Au             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Au             Au             Pd          
                APd    Pd       Pd                
          Au                                      
                          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 Au     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 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 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 Au     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 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 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 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 Au     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 21:01:46  -174.778329
iter:   2 21:02:53  -164.562691  -1.29  -1.20
iter:   3 21:04:01  -172.828408  -1.49  -1.26
iter:   4 21:05:09  -160.309986  -1.35  -1.24
iter:   5 21:06:21  -148.625554  -0.67  -1.31
iter:   6 21:07:52  -142.855602  -1.52  -1.65
iter:   7 21:09:24  -137.408990  -1.95  -1.78
iter:   8 21:10:56  -135.713955  -2.16  -1.84
iter:   9 21:12:28  -135.169351  -2.23  -1.94
iter:  10 21:14:00  -135.254450  -2.44  -2.07
iter:  11 21:15:33  -135.505673c -3.01  -2.15
iter:  12 21:17:01  -135.012479  -2.97  -2.11
iter:  13 21:18:20  -134.795019  -3.44  -2.20
iter:  14 21:19:41  -134.650132  -3.16  -2.27
iter:  15 21:21:01  -134.568550c -3.31  -2.44
iter:  16 21:22:22  -134.554461c -3.66  -2.53
iter:  17 21:23:41  -134.671003c -3.59  -2.60
iter:  18 21:25:01  -134.457500c -3.34  -2.53
iter:  19 21:26:21  -134.450283c -4.15  -2.97
iter:  20 21:27:42  -134.445391c -4.86  -3.11
iter:  21 21:29:02  -134.444469c -4.90  -3.18
iter:  22 21:30:23  -134.441385c -4.64  -3.27
iter:  23 21:31:44  -134.442037c -5.44  -3.56
iter:  24 21:33:06  -134.441422c -5.78  -3.62
iter:  25 21:34:27  -134.441775c -5.87  -3.63
iter:  26 21:35:48  -134.441484c -5.89  -3.71
iter:  27 21:37:08  -134.441590c -6.16  -3.84
iter:  28 21:38:20  -134.441395c -6.37  -3.93
iter:  29 21:39:28  -134.441871c -6.46  -4.01c
iter:  30 21:40:36  -134.441309c -6.56  -3.99
iter:  31 21:41:44  -134.441459c -6.95  -4.12c
iter:  32 21:43:04  -134.441348c -7.06  -4.21c
iter:  33 21:44:36  -134.441372c -7.34  -4.27c
iter:  34 21:46:07  -134.441312c -7.42c -4.38c

Converged after 34 iterations.

Dipole moment: (-157.172657, 0.206541, -0.012249) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -226.353351
Potential:      +24.822413
External:        +0.000000
XC:             +72.016985
Entropy (-ST):   -2.659558
Local:           -3.597581
--------------------------
Free energy:   -135.771091
Extrapolated:  -134.441312

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.46378    1.49540
  0   352     -0.44747    1.43140
  0   353     -0.43612    1.38411
  0   354     -0.41611    1.29572

  1   351     -0.39467    1.19510
  1   352     -0.38328    1.13973
  1   353     -0.37273    1.08769
  1   354     -0.36040    1.02629


Fermi level: -0.35515

No gap

Forces in eV/Ang:
  0 Pd    0.03530    0.01581    0.43368
  1 Pd    0.00405   -0.11673    0.28658
  2 Au   -0.11617   -0.04783   -0.47572
  3 Au    0.04377   -0.11661   -0.55700
  4 Au    0.15567   -0.27998   -0.71689
  5 Pd    0.09041   -0.26119   -0.15786
  6 Pd   -0.04825    0.14687   -0.21744
  7 Pd   -0.19635   -0.07575   -0.04399
  8 Pd    0.25269    0.01184    0.29147
  9 Au   -0.06318   -0.16553    0.22138
 10 Pd   -0.17050   -0.26497    0.21517
 11 Pd    0.22447    0.02470    0.02529
 12 Pd   -0.15499   -0.20277    0.13268
 13 Pd   -0.00485    0.02315   -0.09454
 14 Pd    0.00783    0.07990    0.10615
 15 Pd    0.11864    0.02934    0.07891
 16 Pd    0.17953    0.13626    0.09933
 17 Pd    0.00531   -0.01333    0.39543
 18 Pd    0.01910    0.04276    0.16844
 19 Pd    0.01346   -0.15890    0.11970
 20 Pd   -0.16796    0.21245   -0.07297
 21 Pd    0.09905    0.01292   -0.10758
 22 Pd    0.09581    0.20926   -0.27772
 23 Pd   -0.26213   -0.12430   -0.63981
 24 Pd   -0.03981    0.07747    0.38164
 25 Pd   -0.07533    0.07592    0.38256
 26 Pd   -0.08713   -0.04216   -0.03139
 27 Au    0.13219    0.25895   -0.47288
 28 Pd    0.12772   -0.18900   -0.28465
 29 Pd    0.25256    0.17355   -0.37387
 30 Pd   -0.18895    0.19296    0.08647
 31 Pd   -0.16498    0.22821   -0.07008
 32 Pd   -0.05962    0.10520    0.17280
 33 Pd   -0.21236    0.05345    0.41110
 34 Pd    0.06408    0.10880   -0.14308
 35 Au   -0.11179    0.13682    0.25870
 36 Pd    0.21597    0.05674   -0.20218
 37 Au    0.21061   -0.03212    0.04964
 38 Pd   -0.09822    0.09775    0.17488
 39 Pd   -0.28798    0.00820    0.10950
 40 Pd   -0.24847   -0.17918    0.38759
 41 Au    0.15804    0.07556   -0.08947
 42 Pd    0.15533   -0.20845    0.34194
 43 Pd    0.26939   -0.06731    0.22332
 44 Pd    0.02979   -0.01117   -0.33845
 45 Pd   -0.14455   -0.04539   -0.29160
 46 Au   -0.04906    0.00012    0.04471

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284416    0.001581   10.043368    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076477    2.186972   10.028658    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.576489    4.026066   10.771814    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.797298    1.820543   10.763687    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.296453    3.636410   11.567084    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494741    1.439645   11.622987    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968840    3.312654   12.436416    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158844    1.091748   12.453760    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715783    2.932711   13.306693    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.889009    0.716329   13.299684    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366243    2.538588   14.118450    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610554    0.368911   14.099462    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060573    2.178368   14.929588    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280401    0.002315   14.906866    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793704    1.840194   15.746321    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599970    4.033783   15.743598    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503653    1.479389   16.565025    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281417    3.663075   16.594636    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180389    1.103599   17.391324    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975011    3.282078   17.386450    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878531    0.754127   18.186569    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700418    2.932819   18.183109    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.597688    0.387367   18.985481    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357080    2.552656   18.949272    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867277    4.405037   10.038164    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658911    6.603527   10.038256    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169766    8.423923   10.816248    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.396512    6.255389   10.772099    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.884030    8.042799   11.610309    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.101328    5.880409   11.601387    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.545142    7.714554   12.466807    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752354    5.519434   12.451152    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274924    7.339337   13.294826    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.464464    5.135517   13.318657    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.980073    6.973256   14.082626    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.167300    4.777413   14.122803    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688042    6.601609   14.896102    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.892319    4.394078   14.921283    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373471    6.239269   15.753194    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.149681    8.428959   15.746656    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.051225    5.845135   16.593852    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.887062    8.069255   16.546146    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784384    5.475768   17.408673    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.590976    7.688526   17.396812    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488679    5.129055   18.160022    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.266430    7.324278   18.164706    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.968759    6.962387   19.017724    ( 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 21:48:21  -147.447279  -1.36
iter:   2 21:49:55  -203.230116  -0.94  -1.71
iter:   3 21:51:29  -141.593727  -1.57  -1.34
iter:   4 21:53:02  -135.919220  -2.03  -1.93
iter:   5 21:54:35  -135.302067  -2.80  -2.30
iter:   6 21:56:09  -135.024142  -3.00  -2.41
iter:   7 21:57:43  -135.085584c -3.26  -2.47
iter:   8 21:59:16  -134.844276c -3.47  -2.45
iter:   9 22:00:39  -134.818693c -4.26  -2.73
iter:  10 22:01:59  -134.805730c -3.78  -2.82
iter:  11 22:03:21  -134.801535c -4.27  -2.97
iter:  12 22:04:44  -134.798474c -4.86  -3.05
iter:  13 22:06:08  -134.807089c -4.63  -3.12
iter:  14 22:07:31  -134.804554c -4.84  -3.04
iter:  15 22:08:54  -134.795255c -4.68  -3.12
iter:  16 22:10:17  -134.795348c -5.22  -3.46
iter:  17 22:11:40  -134.794911c -5.61  -3.52
iter:  18 22:13:04  -134.794350c -5.48  -3.63
iter:  19 22:14:27  -134.794149c -5.69  -3.74
iter:  20 22:15:50  -134.796325c -5.64  -3.79
iter:  21 22:17:12  -134.794054c -6.16  -3.61
iter:  22 22:18:35  -134.793997c -6.53  -4.02c
iter:  23 22:19:58  -134.794103c -6.58  -4.09c
iter:  24 22:21:21  -134.794012c -6.72  -4.15c
iter:  25 22:22:44  -134.793976c -6.96  -4.27c
iter:  26 22:24:06  -134.794138c -7.09  -4.32c
iter:  27 22:25:29  -134.793938c -7.26  -4.27c
iter:  28 22:26:51  -134.794015c -7.20  -4.41c
iter:  29 22:28:15  -134.794081c -7.54c -4.65c

Converged after 29 iterations.

Dipole moment: (-155.269206, -0.096731, -0.002214) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -233.453345
Potential:      +30.881802
External:        +0.000000
XC:             +72.670160
Entropy (-ST):   -2.651613
Local:           -3.566892
--------------------------
Free energy:   -136.119887
Extrapolated:  -134.794081

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.46876    1.47953
  0   352     -0.45432    1.42204
  0   353     -0.44343    1.37629
  0   354     -0.42116    1.27695

  1   351     -0.40363    1.19419
  1   352     -0.38809    1.11844
  1   353     -0.37976    1.07721
  1   354     -0.37008    1.02897


Fermi level: -0.36429

No gap

Forces in eV/Ang:
  0 Pd   -0.00936    0.03127    0.19718
  1 Pd    0.08828   -0.16244    0.06636
  2 Au    0.09234   -0.02145   -0.09799
  3 Au    0.08516   -0.15622   -0.13913
  4 Au   -0.17145    0.15237   -0.22891
  5 Pd   -0.12976    0.00656   -0.12719
  6 Pd    0.01948    0.00231    0.10420
  7 Pd   -0.01857    0.02470    0.12011
  8 Pd    0.05709   -0.05110   -0.10405
  9 Au    0.07962    0.10918   -0.07402
 10 Pd    0.05701    0.03136   -0.01185
 11 Pd    0.00179    0.01886    0.00705
 12 Pd   -0.09130    0.04349    0.00498
 13 Pd   -0.02371   -0.01223    0.04853
 14 Pd    0.01642   -0.02196    0.03388
 15 Pd    0.07349    0.02272    0.07089
 16 Pd    0.09135   -0.04856   -0.08839
 17 Pd    0.12191    0.04013    0.14501
 18 Pd    0.00822   -0.00782    0.15657
 19 Pd    0.00699   -0.04005    0.08208
 20 Pd   -0.06637    0.03618   -0.03147
 21 Pd   -0.01671    0.01911   -0.04366
 22 Pd   -0.00392    0.07979   -0.19057
 23 Pd   -0.14945   -0.06166   -0.27176
 24 Pd   -0.03819    0.04853    0.15623
 25 Pd   -0.01437    0.06005    0.19983
 26 Pd    0.06058    0.02196    0.04024
 27 Au    0.05469   -0.10025   -0.06808
 28 Pd   -0.06352    0.09082   -0.19555
 29 Pd   -0.06492    0.10151   -0.15968
 30 Pd    0.00047   -0.03261    0.06181
 31 Pd    0.01429   -0.00433    0.06657
 32 Pd   -0.09208   -0.07667   -0.01283
 33 Pd    0.04565   -0.04561   -0.14157
 34 Pd    0.01967   -0.01571    0.04043
 35 Au   -0.05287   -0.06065   -0.04886
 36 Pd    0.02275    0.04584    0.04571
 37 Au   -0.04139    0.06515    0.05097
 38 Pd   -0.03867    0.04252    0.02828
 39 Pd   -0.03511   -0.04760    0.10398
 40 Pd    0.00989   -0.11000    0.21764
 41 Au    0.04697   -0.11560   -0.04571
 42 Pd    0.00877   -0.02972    0.16774
 43 Pd    0.05903    0.00402    0.12904
 44 Pd    0.03047    0.00868   -0.10920
 45 Pd   -0.02819    0.00791   -0.05471
 46 Au   -0.02584    0.10879   -0.04132

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284029    0.005788   10.077165    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087468    2.164368   10.043096    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.585363    4.022375   10.749351    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.808768    1.798711   10.734373    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278669    3.649130   11.523201    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480684    1.434766   11.603841    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970195    3.316138   12.444550    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152275    1.093148   12.467635    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728337    2.926658   13.300192    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897466    0.726207   13.295364    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369570    2.536690   14.121673    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.615664    0.371778   14.100883    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045923    2.179323   14.933092    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277367    0.001309   14.910800    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795902    1.839222   15.752817    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.611630    4.037228   15.754071    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518845    1.476359   16.556273    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296589    3.667741   16.621157    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181820    1.103564   17.414329    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976168    3.273670   17.399193    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.866677    0.763221   18.181093    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700512    2.935461   18.175374    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.599291    0.401779   18.955897    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.332914    2.542334   18.901774    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861694    4.412718   10.065771    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655496    6.612597   10.071267    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175351    8.425717   10.820534    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.406145    6.248648   10.753392    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.878967    8.049899   11.579959    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.098811    5.896725   11.573524    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541085    7.714730   12.476323    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750526    5.523870   12.457847    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.262253    7.332160   13.297005    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.465476    5.131049   13.310127    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.983898    6.973685   14.084502    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.158335    4.772903   14.122404    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.695556    6.608507   14.897344    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.891795    4.401425   14.928659    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366557    6.246649   15.760495    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.139073    8.423259   15.761882    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.047035    5.827648   16.629172    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.896305    8.056624   16.538552    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788851    5.467558   17.436836    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.604133    7.687557   17.417613    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493091    5.129883   18.139164    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.259801    7.324267   18.151598    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.964500    6.975825   19.013594    ( 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 22:30:14  -137.957302  -1.87
iter:   2 22:31:35  -159.020130  -1.54  -2.00
iter:   3 22:32:56  -136.841931  -2.07  -1.61
iter:   4 22:34:18  -135.066718  -2.62  -2.19
iter:   5 22:35:39  -134.948821  -3.37  -2.68
iter:   6 22:36:59  -134.916129c -3.62  -2.80
iter:   7 22:38:20  -134.912355c -4.44  -2.93
iter:   8 22:39:40  -134.929921c -4.11  -2.97
iter:   9 22:41:01  -134.908706c -4.51  -2.93
iter:  10 22:42:22  -134.899588c -4.76  -3.08
iter:  11 22:43:43  -134.899114c -5.20  -3.29
iter:  12 22:45:04  -134.897863c -4.96  -3.38
iter:  13 22:46:26  -134.897762c -5.24  -3.49
iter:  14 22:47:48  -134.897714c -5.68  -3.65
iter:  15 22:49:11  -134.897359c -5.71  -3.65
iter:  16 22:50:33  -134.897198c -5.77  -3.93
iter:  17 22:51:56  -134.897154c -6.34  -4.03c
iter:  18 22:53:18  -134.897218c -6.42  -4.13c
iter:  19 22:54:40  -134.897011c -6.71  -4.16c
iter:  20 22:56:03  -134.897064c -6.94  -4.27c
iter:  21 22:57:26  -134.897031c -7.02  -4.41c
iter:  22 22:58:49  -134.897025c -7.30  -4.49c
iter:  23 23:00:12  -134.897089c -7.25  -4.58c
iter:  24 23:01:34  -134.897099c -7.48c -4.82c

Converged after 24 iterations.

Dipole moment: (-155.981522, -0.061914, 0.002121) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -234.046752
Potential:      +31.268033
External:        +0.000000
XC:             +72.768623
Entropy (-ST):   -2.636261
Local:           -3.568873
--------------------------
Free energy:   -136.215229
Extrapolated:  -134.897099

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.47412    1.46845
  0   352     -0.46375    1.42700
  0   353     -0.45163    1.37616
  0   354     -0.42599    1.26120

  1   351     -0.41137    1.19192
  1   352     -0.39481    1.11103
  1   353     -0.38568    1.06575
  1   354     -0.37967    1.03577


Fermi level: -0.37251

No gap

Forces in eV/Ang:
  0 Pd    0.00653   -0.00867    0.08566
  1 Pd    0.06498   -0.07796    0.06419
  2 Au   -0.05237   -0.01803   -0.07116
  3 Au    0.04124    0.02742   -0.09137
  4 Au    0.02777    0.00704   -0.06672
  5 Pd   -0.05217    0.05156   -0.04641
  6 Pd   -0.03872   -0.00647    0.07547
  7 Pd   -0.00132    0.09679    0.10246
  8 Pd   -0.01609    0.01865   -0.08550
  9 Au    0.00776    0.02466    0.00464
 10 Pd    0.04813    0.08634   -0.08187
 11 Pd   -0.04707    0.00734   -0.03148
 12 Pd    0.02346    0.02906    0.03156
 13 Pd    0.01464   -0.00848    0.07266
 14 Pd    0.00159   -0.02162   -0.04456
 15 Pd    0.00034   -0.00767   -0.07078
 16 Pd   -0.00217   -0.08113   -0.20506
 17 Pd    0.12109    0.05342   -0.03199
 18 Pd    0.01614   -0.01868    0.08144
 19 Pd    0.01937    0.00272    0.04251
 20 Pd    0.01228   -0.03208    0.00357
 21 Pd   -0.07433    0.00569   -0.02024
 22 Pd   -0.06485    0.00099   -0.09833
 23 Pd   -0.05957   -0.00312    0.01430
 24 Pd    0.01511   -0.03248    0.07184
 25 Pd    0.03248    0.01388    0.06599
 26 Pd    0.00652   -0.00909    0.04092
 27 Au   -0.00788   -0.00476   -0.04710
 28 Pd   -0.06030    0.04598   -0.04823
 29 Pd   -0.06249    0.02801    0.00010
 30 Pd    0.01727   -0.03845    0.05839
 31 Pd    0.01665   -0.04228    0.10075
 32 Pd    0.01410   -0.01945   -0.02208
 33 Pd    0.02359   -0.04540   -0.12360
 34 Pd   -0.07228   -0.00676    0.00300
 35 Au    0.00639   -0.00632   -0.05540
 36 Pd   -0.00285   -0.04153    0.08332
 37 Au   -0.01128    0.01165    0.07640
 38 Pd    0.03336   -0.03594   -0.09993
 39 Pd    0.07102   -0.00354   -0.05490
 40 Pd    0.03883   -0.07072    0.04716
 41 Au   -0.01567   -0.08806   -0.02263
 42 Pd   -0.02282    0.02011    0.07119
 43 Pd   -0.04993    0.02408    0.07379
 44 Pd    0.02180    0.02370    0.05073
 45 Pd    0.02629    0.01137    0.09711
 46 Au   -0.01126    0.13410   -0.00191

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285096    0.006079   10.102743    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099389    2.146158   10.058588    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.580111    4.018438   10.728741    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.818086    1.794575   10.708266    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278341    3.651330   11.494404    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470389    1.437622   11.590445    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965075    3.317714   12.454918    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148275    1.105580   12.484909    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732398    2.927372   13.289692    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.900476    0.730918   13.296714    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375321    2.544987   14.113903    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613126    0.373845   14.097418    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.043099    2.181546   14.939537    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278320    0.000104   14.920661    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796854    1.836829   15.749933    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.616330    4.037544   15.748702    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524858    1.466048   16.527601    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317162    3.676054   16.628713    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184552    1.101499   17.433599    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979189    3.269989   17.409771    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.863115    0.763754   18.179215    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691700    2.937133   18.169360    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592154    0.408245   18.931389    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.315292    2.537624   18.883232    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861606    4.411514   10.087163    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658020    6.617889   10.093547    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177099    8.424678   10.826922    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.409275    6.248374   10.737113    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.870693    8.056344   11.561731    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.092185    5.906989   11.561572    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540361    7.711527   12.487695    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750622    5.521791   12.472465    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.259689    7.328396   13.296374    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.466908    5.124223   13.295116    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976168    6.973939   14.084138    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.155404    4.771971   14.117410    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.699478    6.605683   14.906784    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.892111    4.404896   14.941400    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367917    6.245087   15.751223    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.142490    8.421134   15.760331    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.048548    5.811367   16.649730    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.898533    8.041914   16.532434    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788658    5.465759   17.457944    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.604089    7.689799   17.435717    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497576    5.133144   18.136324    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.259889    7.325335   18.157646    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.961267    6.997531   19.012501    ( 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 23:03:33  -135.150869  -2.25
iter:   2 23:04:54  -136.053273  -2.80  -2.59
iter:   3 23:06:15  -135.180859  -3.09  -2.23
iter:   4 23:07:34  -134.955690  -3.81  -2.57
iter:   5 23:08:42  -134.952144c -4.25  -3.10
iter:   6 23:09:49  -134.947388c -4.43  -3.16
iter:   7 23:10:57  -134.947201c -4.62  -3.30
iter:   8 23:12:05  -134.946211c -5.04  -3.42
iter:   9 23:13:13  -134.946444c -5.13  -3.53
iter:  10 23:14:39  -134.946643c -5.24  -3.52
iter:  11 23:16:09  -134.945288c -5.69  -3.68
iter:  12 23:17:39  -134.945218c -5.96  -3.84
iter:  13 23:19:09  -134.945289c -6.06  -3.90
iter:  14 23:20:40  -134.945166c -6.18  -4.05c
iter:  15 23:22:11  -134.945153c -6.48  -4.22c
iter:  16 23:23:43  -134.945379c -6.61  -4.30c
iter:  17 23:25:15  -134.945104c -6.90  -4.17c
iter:  18 23:26:46  -134.945124c -7.10  -4.42c
iter:  19 23:28:17  -134.945162c -7.28  -4.49c
iter:  20 23:29:48  -134.945145c -7.33  -4.54c
iter:  21 23:31:16  -134.945164c -7.56c -4.70c

Converged after 21 iterations.

Dipole moment: (-156.481427, -0.011593, 0.003672) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -234.483518
Potential:      +31.546190
External:        +0.000000
XC:             +72.859068
Entropy (-ST):   -2.624948
Local:           -3.554431
--------------------------
Free energy:   -136.257638
Extrapolated:  -134.945164

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.48325    1.47133
  0   352     -0.47233    1.42780
  0   353     -0.45947    1.37385
  0   354     -0.43210    1.25058

  1   351     -0.41988    1.19249
  1   352     -0.40317    1.11093
  1   353     -0.39246    1.05777
  1   354     -0.38819    1.03649


Fermi level: -0.38089

No gap

Forces in eV/Ang:
  0 Pd    0.00816    0.00243    0.03318
  1 Pd    0.03242   -0.02836    0.02780
  2 Au    0.00004    0.01876   -0.03849
  3 Au   -0.00918    0.03203   -0.02520
  4 Au    0.02989   -0.00519   -0.02093
  5 Pd    0.01429    0.03416    0.00497
  6 Pd   -0.01396   -0.00326    0.05726
  7 Pd   -0.00289    0.03091    0.06467
  8 Pd   -0.05558    0.01960   -0.05475
  9 Au   -0.01531    0.01907   -0.03950
 10 Pd    0.01446    0.05912   -0.07969
 11 Pd   -0.02492   -0.02150   -0.06797
 12 Pd    0.05261    0.01399    0.06175
 13 Pd    0.03434   -0.01155    0.03902
 14 Pd    0.00771   -0.01217   -0.03735
 15 Pd    0.00709   -0.02326   -0.04359
 16 Pd   -0.01595    0.00957   -0.09006
 17 Pd   -0.00487   -0.01908   -0.04701
 18 Pd   -0.00236   -0.01288    0.02283
 19 Pd    0.02331   -0.00635    0.03335
 20 Pd    0.02062   -0.02400   -0.00870
 21 Pd   -0.03265   -0.00396   -0.04219
 22 Pd   -0.05437    0.00654   -0.04383
 23 Pd   -0.03428    0.01058    0.02033
 24 Pd   -0.00792   -0.02243    0.02052
 25 Pd    0.02193   -0.01028    0.00798
 26 Pd   -0.01071    0.00111    0.04538
 27 Au   -0.02838   -0.01853   -0.01350
 28 Pd   -0.02103    0.00216    0.03974
 29 Pd   -0.01819   -0.02701    0.05050
 30 Pd    0.01139    0.00233    0.06547
 31 Pd   -0.01765   -0.00917    0.07262
 32 Pd    0.00692    0.02881   -0.03955
 33 Pd    0.02077   -0.01325   -0.10969
 34 Pd   -0.04072   -0.02188   -0.01509
 35 Au    0.04387    0.01087   -0.05067
 36 Pd   -0.00480   -0.04232    0.05735
 37 Au   -0.01234   -0.01214    0.05835
 38 Pd    0.04645   -0.02649   -0.02678
 39 Pd    0.04672   -0.01387   -0.02780
 40 Pd    0.02833    0.01486   -0.00849
 41 Au   -0.04091   -0.04129   -0.04052
 42 Pd   -0.00522    0.02618    0.03410
 43 Pd   -0.02530   -0.00269    0.02278
 44 Pd    0.01507    0.00886    0.03155
 45 Pd    0.01503   -0.00210    0.05109
 46 Au   -0.00682    0.08544    0.03553

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286785    0.007248   10.122629    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109889    2.132171   10.071019    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.579411    4.019441   10.711130    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.821434    1.794606   10.689708    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280820    3.652109   11.472892    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467640    1.442210   11.583588    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961314    3.318752   12.467618    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144866    1.114256   12.502426    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727714    2.929810   13.277862    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.900050    0.736289   13.291048    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379274    2.555642   14.100186    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609997    0.371619   14.085925    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047735    2.183853   14.952295    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283556   -0.002162   14.930135    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798728    1.834308   15.744516    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.621109    4.034602   15.742034    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.527168    1.464389   16.503517    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325107    3.676287   16.629105    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185316    1.098976   17.447291    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984030    3.265990   17.420688    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.862853    0.762285   18.176162    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684185    2.937475   18.159270    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581950    0.414233   18.911361    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.299788    2.535813   18.871146    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859338    4.409047   10.102622    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661473    6.619563   10.108127    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176484    8.424649   10.836603    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.407712    6.245283   10.725370    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864499    8.059078   11.556698    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.087791    5.909022   11.560240    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540632    7.711627   12.503316    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746992    5.521200   12.489225    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.257845    7.331064   13.290897    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.470013    5.119527   13.273346    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968155    6.971026   14.081410    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.159648    4.773208   14.108744    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.701864    6.599382   14.918219    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.890947    4.405056   14.955864    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374263    6.241897   15.745861    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.148267    8.417450   15.758171    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.051949    5.805349   16.661545    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.894747    8.029187   16.522664    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789018    5.467327   17.475397    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.603059    7.689679   17.448904    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.502124    5.135641   18.136024    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.260756    7.325168   18.164536    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.958362    7.019794   19.017302    ( 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 23:33:12  -135.076260  -2.38
iter:   2 23:34:33  -135.176786  -3.12  -2.71
iter:   3 23:35:53  -135.224187c -3.41  -2.60
iter:   4 23:37:15  -134.976903c -3.89  -2.51
iter:   5 23:38:38  -134.972641c -4.42  -3.13
iter:   6 23:40:00  -134.970311c -4.68  -3.26
iter:   7 23:41:22  -134.969474c -4.74  -3.33
iter:   8 23:42:45  -134.969104c -5.08  -3.48
iter:   9 23:44:09  -134.969466c -5.36  -3.62
iter:  10 23:45:31  -134.969169c -5.26  -3.52
iter:  11 23:46:53  -134.968238c -5.81  -3.74
iter:  12 23:48:15  -134.968231c -6.01  -3.89
iter:  13 23:49:36  -134.968286c -6.11  -4.01c
iter:  14 23:50:52  -134.968156c -6.32  -4.14c
iter:  15 23:52:14  -134.967999c -6.48  -4.25c
iter:  16 23:53:35  -134.968215c -6.87  -4.36c
iter:  17 23:54:57  -134.968004c -6.96  -4.25c
iter:  18 23:56:19  -134.968022c -7.26  -4.46c
iter:  19 23:57:41  -134.968057c -7.30  -4.54c
iter:  20 23:59:04  -134.968047c -7.62c -4.66c

Converged after 20 iterations.

Dipole moment: (-156.858990, 0.034667, 0.003425) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -234.252250
Potential:      +31.300149
External:        +0.000000
XC:             +72.833092
Entropy (-ST):   -2.618199
Local:           -3.539938
--------------------------
Free energy:   -136.277146
Extrapolated:  -134.968047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49076    1.47498
  0   352     -0.47819    1.42488
  0   353     -0.46605    1.37389
  0   354     -0.43769    1.24598

  1   351     -0.42721    1.19620
  1   352     -0.40991    1.11176
  1   353     -0.39772    1.05126
  1   354     -0.39503    1.03785


Fermi level: -0.38746

No gap

Forces in eV/Ang:
  0 Pd    0.00744   -0.00307    0.00561
  1 Pd   -0.00500    0.01108    0.00548
  2 Au   -0.00102    0.00576   -0.01225
  3 Au    0.00802    0.02079    0.01853
  4 Au    0.03443   -0.01903    0.00102
  5 Pd    0.01971    0.01832    0.01947
  6 Pd    0.00355   -0.00768    0.01356
  7 Pd    0.00236    0.00238    0.02077
  8 Pd   -0.03745    0.01892   -0.02510
  9 Au   -0.01559    0.00464   -0.01182
 10 Pd   -0.01023    0.01063   -0.03851
 11 Pd   -0.00146   -0.01016   -0.02732
 12 Pd    0.02718   -0.00841    0.05029
 13 Pd    0.01539    0.00210    0.02354
 14 Pd    0.01743   -0.02356   -0.03631
 15 Pd    0.00701    0.00379   -0.03650
 16 Pd   -0.02416    0.00880   -0.01399
 17 Pd   -0.03651   -0.02927   -0.05525
 18 Pd   -0.01769   -0.01016   -0.01229
 19 Pd   -0.00675    0.00494    0.02526
 20 Pd    0.00365   -0.00541   -0.02324
 21 Pd    0.00369    0.00436   -0.03748
 22 Pd   -0.02456    0.00957   -0.01974
 23 Pd   -0.01222    0.01430    0.01815
 24 Pd   -0.01022   -0.00748    0.00379
 25 Pd   -0.00796   -0.00625    0.00373
 26 Pd   -0.01759   -0.01942    0.01420
 27 Au   -0.00653    0.00833    0.00325
 28 Pd    0.01919   -0.01679    0.05529
 29 Pd   -0.00095   -0.03605    0.04528
 30 Pd    0.00370    0.00154    0.02132
 31 Pd   -0.00802    0.00686    0.01018
 32 Pd   -0.00532    0.01770   -0.01210
 33 Pd    0.00968    0.01980   -0.03047
 34 Pd   -0.01188   -0.00228   -0.01271
 35 Au    0.00812    0.01598   -0.00289
 36 Pd    0.02030   -0.03191    0.02060
 37 Au    0.00766   -0.01206    0.04617
 38 Pd    0.03260   -0.02563   -0.00635
 39 Pd    0.00820   -0.00921   -0.01365
 40 Pd    0.00349    0.03211   -0.01835
 41 Au   -0.00845    0.01865   -0.02916
 42 Pd    0.00180    0.02681    0.01249
 43 Pd   -0.01312   -0.00326   -0.02061
 44 Pd    0.00376   -0.00882    0.00004
 45 Pd    0.00465   -0.00577    0.00768
 46 Au   -0.00060    0.02192    0.04194

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288082    0.007168   10.129106    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.112209    2.129395   10.075080    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.579170    4.020037   10.704904    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.824025    1.796560   10.686883    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.285069    3.650589   11.466818    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468510    1.445791   11.583640    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960861    3.317957   12.472833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144343    1.117092   12.509882    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.722326    2.932590   13.271223    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898457    0.738647   13.288226    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379317    2.559733   14.092023    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608968    0.370099   14.080105    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051673    2.183566   14.961539    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286473   -0.002417   14.935811    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801476    1.830467   15.738645    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.623394    4.034687   15.735889    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525039    1.464269   16.495085    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323575    3.673215   16.622727    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183328    1.096999   17.449884    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984206    3.265632   17.426894    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.862886    0.761371   18.172361    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682630    2.938292   18.152054    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576372    0.417165   18.903008    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.293844    2.536896   18.869500    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.857477    4.407681   10.107679    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661187    6.619583   10.113245    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174447    8.422106   10.840764    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.406933    6.245332   10.722618    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865073    8.058226   11.561268    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.086059    5.905623   11.564756    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541219    7.711392   12.509811    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745459    5.521714   12.494783    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.256342    7.333254   13.288172    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.472208    5.120648   13.263764    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964686    6.970128   14.079461    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.161107    4.775170   14.106195    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.705202    6.594014   14.923862    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.891519    4.403993   14.965524    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379671    6.237951   15.743435    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.150621    8.415273   15.756199    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.053276    5.807079   16.663209    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.893225    8.027943   16.516577    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789249    5.471015   17.481988    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.601210    7.689442   17.450098    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.503819    5.135178   18.135566    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.261504    7.324508   18.167135    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.957483    7.028474   19.023413    ( 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 00:01:03  -135.014052  -3.05
iter:   2 00:02:24  -135.494067  -3.40  -2.89
iter:   3 00:03:45  -134.991396  -3.71  -2.39
iter:   4 00:05:05  -134.976648  -4.61  -3.07
iter:   5 00:06:26  -134.974616c -5.13  -3.39
iter:   6 00:07:47  -134.974046c -5.19  -3.52
iter:   7 00:09:07  -134.973835c -5.36  -3.67
iter:   8 00:10:27  -134.974095c -5.73  -3.83
iter:   9 00:11:42  -134.974196c -5.91  -3.90
iter:  10 00:12:51  -134.973915c -6.00  -3.68
iter:  11 00:14:00  -134.973766c -6.24  -4.09c
iter:  12 00:15:08  -134.973731c -6.49  -4.24c
iter:  13 00:16:21  -134.973649c -6.87  -4.35c
iter:  14 00:17:53  -134.973612c -6.96  -4.49c
iter:  15 00:19:24  -134.973658c -7.21  -4.59c
iter:  16 00:20:54  -134.973562c -7.39  -4.57c
iter:  17 00:22:24  -134.973610c -7.78c -4.62c

Converged after 17 iterations.

Dipole moment: (-157.023751, 0.086029, 0.002290) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -233.756254
Potential:      +30.873997
External:        +0.000000
XC:             +72.753087
Entropy (-ST):   -2.617921
Local:           -3.535480
--------------------------
Free energy:   -136.282571
Extrapolated:  -134.973610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49313    1.47663
  0   352     -0.47957    1.42255
  0   353     -0.46866    1.37671
  0   354     -0.43938    1.24478

  1   351     -0.42981    1.19928
  1   352     -0.41220    1.11343
  1   353     -0.39980    1.05188
  1   354     -0.39711    1.03848


Fermi level: -0.38941

No gap

Forces in eV/Ang:
  0 Pd   -0.00115   -0.00091    0.00073
  1 Pd    0.00170    0.00561   -0.00126
  2 Au    0.01121    0.00849    0.00059
  3 Au   -0.00174   -0.00830    0.02561
  4 Au    0.00451   -0.00203    0.00656
  5 Pd    0.01726    0.00139    0.01187
  6 Pd    0.00872   -0.00097    0.00761
  7 Pd    0.00417   -0.00935   -0.00101
  8 Pd   -0.00808    0.01789   -0.00181
  9 Au   -0.00860   -0.00861   -0.00291
 10 Pd   -0.01394   -0.00751   -0.00728
 11 Pd    0.01239   -0.00048   -0.00513
 12 Pd    0.00454   -0.00370    0.01495
 13 Pd   -0.00449    0.00076    0.00333
 14 Pd    0.00799   -0.00080   -0.01824
 15 Pd    0.00434    0.00366   -0.01998
 16 Pd   -0.00613    0.01375    0.01477
 17 Pd   -0.02684   -0.02047   -0.02714
 18 Pd   -0.02112   -0.00259   -0.00770
 19 Pd   -0.01843    0.00882    0.01749
 20 Pd   -0.00721    0.00513   -0.02336
 21 Pd    0.00809    0.01060   -0.03121
 22 Pd   -0.00474    0.00718   -0.00567
 23 Pd    0.00138    0.00961    0.00006
 24 Pd   -0.00626   -0.00082    0.00048
 25 Pd   -0.01106   -0.00187    0.00204
 26 Pd    0.00635   -0.00414   -0.00027
 27 Au   -0.00167   -0.00427    0.00395
 28 Pd    0.01160   -0.00447    0.03538
 29 Pd    0.00430   -0.01902    0.02290
 30 Pd    0.00272    0.00597   -0.00160
 31 Pd   -0.00060   -0.00221   -0.00060
 32 Pd   -0.00695    0.00948    0.00792
 33 Pd   -0.00028    0.01013   -0.00264
 34 Pd    0.01002    0.00180   -0.00017
 35 Au    0.00598   -0.00784    0.01209
 36 Pd    0.01375   -0.00288   -0.00536
 37 Au    0.00336   -0.00469    0.01619
 38 Pd    0.00838   -0.00393    0.01005
 39 Pd   -0.01063   -0.00727   -0.00423
 40 Pd   -0.00306    0.01915   -0.00039
 41 Au    0.00407    0.00772   -0.00221
 42 Pd   -0.00192    0.02238    0.00931
 43 Pd    0.00239   -0.00597   -0.02465
 44 Pd    0.00137   -0.00723   -0.01678
 45 Pd   -0.00485   -0.00759   -0.00928
 46 Au    0.00284   -0.00411    0.01826

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    31.808    31.807   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    146.509   146.509   1.2% |
Hamiltonian:                                21.400     0.139   0.0% |
 Atomic:                                     3.015     1.882   0.0% |
  XC Correction:                             1.133     1.133   0.0% |
 Calculate atomic Hamiltonians:             11.863    11.863   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.058     0.058   0.0% |
 XC 3D grid:                                 6.322     6.322   0.1% |
LCAO initialization:                       132.473     0.513   0.0% |
 LCAO eigensolver:                           9.597     0.003   0.0% |
  Calculate projections:                     0.069     0.069   0.0% |
  DenseAtomicCorrection:                     0.064     0.064   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.993     0.993   0.0% |
  Potential matrix:                          8.407     8.407   0.1% |
  Sum over cells:                            0.051     0.051   0.0% |
 LCAO to grid:                             120.299   120.299   1.0% |
 Set positions (LCAO WFS):                   2.064     0.445   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.130     1.130   0.0% |
  ST tci:                                    0.392     0.392   0.0% |
  mktci:                                     0.094     0.094   0.0% |
PWDescriptor:                                0.732     0.732   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                               11898.350   405.983   3.3% ||
 Davidson:                               10074.855  1945.082  15.8% |-----|
  Apply H:                                 960.881   945.229   7.7% |--|
   HMM T:                                   15.653    15.653   0.1% |
  Subspace diag:                          1662.602     0.043   0.0% |
   calc_h_matrix:                         1196.130   266.629   2.2% ||
    Apply H:                               929.501   914.121   7.4% |--|
     HMM T:                                 15.381    15.381   0.1% |
   diagonalize:                             43.084    43.084   0.4% |
   rotate_psi:                             423.345   423.345   3.4% ||
  calc. matrices:                         3636.114  1738.853  14.1% |-----|
   Apply H:                               1897.261  1866.110  15.2% |-----|
    HMM T:                                  31.151    31.151   0.3% |
  diagonalize:                            1031.619  1031.619   8.4% |--|
  rotate_psi:                              838.557   838.557   6.8% |--|
 Density:                                  878.926     0.010   0.0% |
  Atomic density matrices:                   2.382     2.382   0.0% |
  Mix:                                     342.696   342.696   2.8% ||
  Multipole moments:                         0.171     0.171   0.0% |
  Pseudo density:                          533.666   533.658   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              503.691     2.747   0.0% |
  Atomic:                                   78.140    51.766   0.4% |
   XC Correction:                           26.375    26.375   0.2% |
  Calculate atomic Hamiltonians:           275.906   275.906   2.2% ||
  Communicate:                               0.034     0.034   0.0% |
  Poisson:                                   1.282     1.282   0.0% |
  XC 3D grid:                              145.582   145.582   1.2% |
 Orthonormalize:                            34.895     0.003   0.0% |
  calc_s_matrix:                             5.697     5.697   0.0% |
  inverse-cholesky:                          0.587     0.587   0.0% |
  projections:                              19.459    19.459   0.2% |
  rotate_psi_s:                              9.149     9.149   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      57.679    57.679   0.5% |
-------------------------------------------------------------------
Total:                                             12288.992 100.0%

Memory usage: 1.33 GiB
Date: Thu Mar 23 00:22:51 2023
