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

User:   lacmarco@node060.cluster
Date:   Thu Mar 23 03:02:03 2023
Arch:   x86_64
Pid:    48840
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.28 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                APd            PAu                
          Pd             Au             Pd        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Au                
          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 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     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 Au     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 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 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 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    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     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:06:22  -178.322554
iter:   2 03:07:41  -166.304734  -1.30  -1.20
iter:   3 03:09:00  -164.913389  -1.49  -1.27
iter:   4 03:10:18  -198.041502  -0.85  -1.29
iter:   5 03:11:36  -161.939993  -0.65  -1.25
iter:   6 03:12:55  -146.074871  -1.73  -1.70
iter:   7 03:14:13  -140.516329  -1.66  -1.79
iter:   8 03:15:31  -140.633837  -2.43  -1.81
iter:   9 03:16:50  -139.551287  -2.06  -1.88
iter:  10 03:18:09  -137.957237  -2.60  -1.99
iter:  11 03:19:28  -137.792746  -2.64  -2.09
iter:  12 03:20:47  -137.713025c -3.20  -2.18
iter:  13 03:22:05  -137.547145c -3.18  -2.25
iter:  14 03:23:23  -137.528853c -3.20  -2.43
iter:  15 03:24:41  -137.540141c -3.37  -2.53
iter:  16 03:26:00  -137.465255c -4.14  -2.59
iter:  17 03:27:19  -137.454154c -4.09  -2.77
iter:  18 03:28:37  -137.437437c -3.94  -2.81
iter:  19 03:29:53  -137.434731c -4.41  -2.97
iter:  20 03:30:52  -137.434141c -4.89  -3.04
iter:  21 03:31:51  -137.434129c -4.78  -3.10
iter:  22 03:32:50  -137.434354c -5.02  -3.19
iter:  23 03:33:49  -137.456376c -4.82  -3.33
iter:  24 03:34:49  -137.433300c -5.02  -3.03
iter:  25 03:35:48  -137.433320c -5.65  -3.68
iter:  26 03:37:04  -137.432978c -5.92  -3.89
iter:  27 03:38:25  -137.433002c -6.54  -4.01c
iter:  28 03:39:47  -137.432780c -6.21  -4.09c
iter:  29 03:41:10  -137.432728c -6.48  -4.16c
iter:  30 03:42:33  -137.432981c -7.13  -4.30c
iter:  31 03:43:55  -137.432759c -7.45c -4.20c

Converged after 31 iterations.

Dipole moment: (-157.059659, -0.157907, 0.004976) |e|*Ang

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

Kinetic:       -224.205350
Potential:      +22.363777
External:        +0.000000
XC:             +69.166938
Entropy (-ST):   -2.640184
Local:           -3.438032
--------------------------
Free energy:   -138.752851
Extrapolated:  -137.432759

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40403    1.53676
  0   358     -0.37958    1.44413
  0   359     -0.36843    1.39825
  0   360     -0.32785    1.21529

  1   357     -0.33481    1.24819
  1   358     -0.30857    1.12171
  1   359     -0.28782    1.01854
  1   360     -0.26515    0.90546


Fermi level: -0.28411

No gap

Forces in eV/Ang:
  0 Pd    0.06005   -0.04219    0.48478
  1 Pd   -0.12446   -0.13252    0.39135
  2 Pd    0.18608    0.02739    0.00549
  3 Au    0.16935   -0.30726   -0.31075
  4 Pd   -0.03239   -0.17023   -0.47554
  5 Pd    0.12598   -0.04042   -0.18692
  6 Pd   -0.22701   -0.09741   -0.05501
  7 Pd   -0.13164    0.15663   -0.10551
  8 Pd    0.07038   -0.26557   -0.04596
  9 Pd    0.08555   -0.00307    0.19689
 10 Pd    0.06508   -0.39414   -0.01235
 11 Pd    0.02467   -0.04593    0.10509
 12 Pd    0.00336   -0.21623   -0.20981
 13 Pd   -0.19284    0.04937   -0.13144
 14 Pd   -0.07022   -0.30860    0.00326
 15 Au    0.24674   -0.21585    0.15859
 16 Pd   -0.07162   -0.19291    0.05533
 17 Pd    0.04364   -0.07326    0.10720
 18 Au    0.04315   -0.07690    0.58473
 19 Pd    0.09243   -0.19968    0.34987
 20 Pd    0.19821   -0.05285   -0.09395
 21 Pd    0.06031   -0.23934    0.07443
 22 Pd   -0.10780    0.08446   -0.49544
 23 Pd   -0.21502    0.01241   -0.29982
 24 Au   -0.04150    0.16797   -0.04465
 25 Pd    0.10419    0.06407    0.41134
 26 Pd   -0.06887   -0.00467   -0.00357
 27 Pd   -0.05697    0.03614   -0.13119
 28 Pd    0.05191   -0.05719   -0.17909
 29 Pd    0.03630    0.11708   -0.45932
 30 Pd   -0.26432    0.22822   -0.20341
 31 Pd   -0.08804    0.26241   -0.12865
 32 Au    0.11304    0.39532   -0.07131
 33 Au   -0.26000   -0.09149   -0.29160
 34 Pd    0.22361    0.28784    0.06896
 35 Au    0.10972   -0.21481    0.10376
 36 Pd   -0.02598    0.48253   -0.18525
 37 Au   -0.11556   -0.10620   -0.28536
 38 Pd   -0.03657    0.26572    0.38254
 39 Pd    0.11060    0.03796    0.04274
 40 Pd   -0.06441    0.19673    0.13086
 41 Pd    0.00076    0.15228    0.02250
 42 Au    0.00315    0.20594    0.94910
 43 Pd    0.03789   -0.00459    0.22446
 44 Pd    0.03693    0.03372    0.02997
 45 Pd    0.01080    0.03350   -0.13193
 46 Au   -0.04732    0.04177    0.03487
 47 Pd   -0.07053    0.21533   -0.33647

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286890   -0.004219   10.048478    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063626    2.185393   10.039135    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606715    4.033588   10.819935    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.809856    1.801478   10.788312    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277647    3.647385   11.591219    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.498298    1.461721   11.620081    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950964    3.288226   12.452659    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165315    1.114986   12.447609    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697552    2.904970   13.272951    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903883    0.732575   13.297235    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389801    2.525672   14.095698    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590574    0.361848   14.107442    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076408    2.177022   14.895339    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261602    0.004937   14.903176    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785899    1.801344   15.736033    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.612781    4.009264   15.751566    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478538    1.446472   16.560626    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285250    3.657083   16.565813    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.182794    1.091633   17.432953    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982908    3.277999   17.409467    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915148    0.727597   18.184472    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696544    2.907593   18.201309    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577327    0.374887   18.963709    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361791    2.566327   18.983271    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.867109    4.414087    9.995535    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676863    6.602342   10.041134    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.171592    8.427672   10.819030    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.377596    6.233109   10.806267    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.876449    8.055979   11.620864    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.079702    5.874762   11.592842    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537605    7.718079   12.437819    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760047    5.522854   12.445295    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.292189    7.368348   13.270415    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.459699    5.121022   13.248387    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.996026    6.991159   14.103829    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.189451    4.742250   14.107309    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663846    6.644188   14.897795    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.859702    4.386670   14.887784    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379636    6.256066   15.773961    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189539    8.431935   15.739980    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.069631    5.882727   16.568179    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871335    8.076926   16.557343    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.769166    5.517207   17.469390    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.567826    7.694798   17.396926    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489393    5.133543   18.196864    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281965    7.332166   18.180673    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.173746    4.767908   19.016740    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.966612    6.983909   18.979606    ( 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 03:46:19  -144.796404  -1.33
iter:   2 03:47:44  -140.092478  -1.68  -1.85
iter:   3 03:49:08  -139.646438  -2.37  -2.11
iter:   4 03:50:33  -139.884443  -2.63  -2.10
iter:   5 03:51:59  -138.055299  -3.03  -2.06
iter:   6 03:53:24  -137.860982  -3.03  -2.50
iter:   7 03:54:50  -137.818958c -3.73  -2.66
iter:   8 03:56:14  -137.797780c -3.57  -2.77
iter:   9 03:57:39  -137.792775c -4.10  -2.90
iter:  10 03:59:04  -137.805201c -4.49  -3.00
iter:  11 04:00:28  -137.789495c -4.61  -2.97
iter:  12 04:01:45  -137.786109c -4.60  -3.11
iter:  13 04:03:06  -137.785686c -4.89  -3.29
iter:  14 04:04:26  -137.785517c -5.24  -3.39
iter:  15 04:05:47  -137.784630c -5.12  -3.51
iter:  16 04:07:07  -137.784252c -5.32  -3.68
iter:  17 04:08:29  -137.784051c -5.61  -3.77
iter:  18 04:09:50  -137.783805c -6.10  -3.83
iter:  19 04:11:12  -137.784580c -6.33  -3.83
iter:  20 04:12:33  -137.783830c -6.44  -3.76
iter:  21 04:13:54  -137.783747c -6.22  -3.94
iter:  22 04:15:15  -137.783737c -6.41  -4.10c
iter:  23 04:16:38  -137.783740c -6.88  -4.19c
iter:  24 04:17:59  -137.783683c -6.98  -4.25c
iter:  25 04:19:21  -137.784201c -6.87  -4.28c
iter:  26 04:20:42  -137.783761c -6.97  -4.08c
iter:  27 04:22:04  -137.783795c -7.14  -4.39c
iter:  28 04:23:26  -137.783806c -7.52c -4.53c

Converged after 28 iterations.

Dipole moment: (-159.367036, 0.127295, 0.005059) |e|*Ang

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

Kinetic:       -233.480474
Potential:      +30.484818
External:        +0.000000
XC:             +69.974500
Entropy (-ST):   -2.632211
Local:           -3.446544
--------------------------
Free energy:   -139.099912
Extrapolated:  -137.783806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40362    1.50623
  0   358     -0.38233    1.42286
  0   359     -0.37057    1.37342
  0   360     -0.32969    1.18577

  1   357     -0.34018    1.23589
  1   358     -0.31050    1.09178
  1   359     -0.29321    1.00559
  1   360     -0.27188    0.89928


Fermi level: -0.29209

No gap

Forces in eV/Ang:
  0 Pd    0.04709   -0.02418    0.19709
  1 Pd    0.01139   -0.06057    0.15579
  2 Pd   -0.01801   -0.08846   -0.09480
  3 Au    0.07359   -0.05206   -0.18484
  4 Pd   -0.05576    0.05338   -0.22069
  5 Pd   -0.03939    0.04536   -0.16165
  6 Pd    0.02068   -0.03284   -0.17310
  7 Pd   -0.04001    0.04860    0.03773
  8 Pd   -0.01409   -0.11953   -0.06389
  9 Pd    0.09720    0.07609   -0.06739
 10 Pd    0.01011   -0.04064   -0.04351
 11 Pd   -0.02181    0.06878   -0.04721
 12 Pd   -0.03479   -0.18762    0.09467
 13 Pd    0.02926    0.01829    0.06329
 14 Pd   -0.03240    0.04391   -0.01077
 15 Au   -0.13878    0.11159   -0.00515
 16 Pd    0.09475   -0.11532   -0.06628
 17 Pd    0.15443   -0.09330    0.00106
 18 Au    0.04237   -0.03770    0.25677
 19 Pd    0.08958   -0.01745    0.11268
 20 Pd    0.02048   -0.00376    0.00556
 21 Pd   -0.03287   -0.01369    0.01624
 22 Pd   -0.03083    0.00750   -0.19661
 23 Pd   -0.13620    0.04164   -0.12675
 24 Au    0.02668   -0.03649    0.01614
 25 Pd    0.06556    0.01461    0.14401
 26 Pd    0.02898    0.00961   -0.02628
 27 Pd    0.04781   -0.00292   -0.02078
 28 Pd   -0.08032    0.05354   -0.12737
 29 Pd   -0.09449    0.06079   -0.16892
 30 Pd   -0.01388    0.08653    0.03703
 31 Pd   -0.13267    0.00003   -0.00364
 32 Au   -0.03291   -0.12163    0.03753
 33 Au    0.10405    0.04414    0.09362
 34 Pd   -0.00368    0.01161   -0.00485
 35 Au   -0.24518    0.14751   -0.10135
 36 Pd    0.00974   -0.07067    0.10840
 37 Au    0.24726    0.05045    0.19920
 38 Pd   -0.05896    0.06331   -0.09086
 39 Pd   -0.08179    0.03390    0.03718
 40 Pd    0.10968   -0.04940   -0.04400
 41 Pd    0.07577   -0.08408   -0.06585
 42 Au    0.06287   -0.09244    0.27644
 43 Pd    0.02271   -0.00671    0.15051
 44 Pd   -0.00136    0.01930    0.08135
 45 Pd   -0.00202    0.03564    0.04597
 46 Au   -0.01422    0.02558    0.04448
 47 Pd   -0.12660    0.17328   -0.07257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293924   -0.008112   10.083709    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.061879    2.174974   10.067186    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.609212    4.023853   10.808911    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.822721    1.787725   10.758840    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270278    3.649445   11.553439    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496787    1.466058   11.596412    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947767    3.281943   12.430916    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157339    1.124595   12.449433    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697639    2.884309   13.264288    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917449    0.741457   13.294187    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392605    2.511108   14.090269    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588618    0.368806   14.104492    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072395    2.149569   14.901278    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260262    0.008315   14.907366    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780342    1.798857   15.734846    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.602565    4.017046   15.754895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487916    1.428108   16.554196    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304513    3.644281   16.568599    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.188853    1.085286   17.477691    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995748    3.270990   17.431414    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.922477    0.725843   18.182795    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694172    2.900043   18.205067    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571023    0.377866   18.928270    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.340421    2.571538   18.960909    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869220    4.413959    9.996326    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687166    6.605651   10.068295    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173295    8.428687   10.815847    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381811    6.233662   10.800566    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868282    8.060863   11.601425    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.069478    5.884823   11.561557    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.529413    7.733929   12.437130    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742244    5.529368   12.441674    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.291119    7.363837   13.273064    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.465498    5.123949   13.252172    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.001141    6.999668   14.104970    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.163309    4.754286   14.097952    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664348    6.647841   14.905960    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.885943    4.389974   14.904154    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371787    6.270112   15.772755    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182654    8.436867   15.745418    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080946    5.881792   16.566246    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880273    8.070806   16.550149    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.776645    5.511434   17.525485    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571440    7.693895   17.420215    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490149    5.136652   18.207185    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281995    7.337193   18.182811    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.170898    4.771957   19.022841    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.949957    7.009652   18.962713    ( 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 04:25:17  -140.117335  -1.84
iter:   2 04:26:39  -140.016080  -2.07  -2.08
iter:   3 04:27:59  -140.757183  -2.46  -2.15
iter:   4 04:29:20  -138.042204  -2.96  -2.04
iter:   5 04:30:39  -137.938629  -3.76  -2.63
iter:   6 04:32:00  -137.917454c -3.75  -2.83
iter:   7 04:33:20  -137.903774c -4.30  -2.89
iter:   8 04:34:40  -137.894743c -4.14  -3.03
iter:   9 04:36:00  -137.893889c -4.63  -3.19
iter:  10 04:37:19  -137.892575c -5.02  -3.29
iter:  11 04:38:39  -137.912075c -4.96  -3.37
iter:  12 04:39:59  -137.891719c -5.00  -3.08
iter:  13 04:41:20  -137.891718c -5.30  -3.56
iter:  14 04:42:27  -137.891285c -5.79  -3.63
iter:  15 04:43:25  -137.891351c -5.93  -3.76
iter:  16 04:44:27  -137.891021c -5.81  -3.87
iter:  17 04:45:28  -137.892635c -5.98  -4.07c
iter:  18 04:46:28  -137.891052c -6.40  -3.73
iter:  19 04:47:30  -137.891071c -6.89  -4.19c
iter:  20 04:48:30  -137.891047c -6.69  -4.25c
iter:  21 04:49:44  -137.891118c -6.84  -4.37c
iter:  22 04:51:07  -137.891086c -7.22  -4.49c
iter:  23 04:52:31  -137.891191c -7.50c -4.59c

Converged after 23 iterations.

Dipole moment: (-159.499294, 0.271955, 0.005335) |e|*Ang

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

Kinetic:       -236.614217
Potential:      +33.031725
External:        +0.000000
XC:             +70.441129
Entropy (-ST):   -2.619254
Local:           -3.440200
--------------------------
Free energy:   -139.200818
Extrapolated:  -137.891191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40971    1.49597
  0   358     -0.39012    1.41861
  0   359     -0.37627    1.35991
  0   360     -0.33272    1.15766

  1   357     -0.34738    1.22822
  1   358     -0.31570    1.07379
  1   359     -0.29920    0.99142
  1   360     -0.27984    0.89500


Fermi level: -0.30092

No gap

Forces in eV/Ang:
  0 Pd    0.03543   -0.00985    0.02786
  1 Pd    0.03683   -0.05584   -0.02973
  2 Pd   -0.04282   -0.01795   -0.02834
  3 Au    0.02422    0.01879   -0.16361
  4 Pd   -0.05040    0.07782   -0.09631
  5 Pd   -0.04128    0.03877   -0.11291
  6 Pd    0.01206    0.09051    0.10878
  7 Pd    0.01261   -0.02243    0.12935
  8 Pd    0.01196    0.05943   -0.07204
  9 Pd   -0.02622   -0.00888   -0.10467
 10 Pd   -0.03902    0.09385   -0.03711
 11 Pd    0.00657    0.00073   -0.06836
 12 Pd    0.01875    0.09106    0.04877
 13 Pd    0.02621   -0.03480    0.07766
 14 Pd    0.03264    0.03823    0.01863
 15 Au    0.05061    0.00166    0.03702
 16 Pd    0.05883    0.03546   -0.12786
 17 Pd    0.05744   -0.01845   -0.06010
 18 Au    0.01957    0.00278    0.15424
 19 Pd    0.03291    0.01606    0.04816
 20 Pd   -0.02175    0.02030   -0.00524
 21 Pd   -0.01470    0.01780   -0.03070
 22 Pd   -0.00698   -0.01657   -0.04328
 23 Pd   -0.09112    0.04438   -0.04440
 24 Au    0.04439   -0.04820   -0.01772
 25 Pd    0.04173   -0.01407    0.04044
 26 Pd    0.02307    0.01306    0.01555
 27 Pd    0.01559   -0.02509    0.01583
 28 Pd   -0.05066    0.02919   -0.06491
 29 Pd   -0.06075    0.00675   -0.07055
 30 Pd   -0.00756   -0.00752    0.16983
 31 Pd   -0.04018   -0.05081    0.07759
 32 Au   -0.00391    0.03578   -0.02872
 33 Au   -0.08783   -0.02004   -0.02620
 34 Pd   -0.05241   -0.05125   -0.04971
 35 Au    0.13637   -0.06730   -0.06342
 36 Pd    0.01196   -0.04714    0.07798
 37 Au   -0.11224   -0.00504    0.03129
 38 Pd   -0.01711   -0.03011    0.00116
 39 Pd   -0.02284   -0.02165    0.02636
 40 Pd    0.05772   -0.08562   -0.06752
 41 Pd    0.03476   -0.09263   -0.10227
 42 Au    0.01390   -0.04430    0.17126
 43 Pd    0.02730   -0.03655    0.10345
 44 Pd    0.04481    0.00717    0.02215
 45 Pd   -0.00146   -0.03670    0.04757
 46 Au   -0.00479    0.03299   -0.00378
 47 Pd   -0.09573    0.10040    0.00600

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.302219   -0.011493   10.107004    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.065050    2.161976   10.079033    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606003    4.017099   10.800062    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.833002    1.781740   10.721746    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260057    3.659447   11.520117    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491509    1.472882   11.569412    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946397    3.290107   12.434416    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154381    1.127204   12.466415    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699675    2.880596   13.250562    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920991    0.744480   13.280403    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389275    2.513933   14.082812    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588703    0.371898   14.094889    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072954    2.147062   14.909094    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261820    0.005704   14.918595    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781512    1.800705   15.736723    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.605856    4.019582   15.762265    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499528    1.422827   16.534918    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321337    3.635382   16.562789    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.194524    1.082167   17.522500    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006662    3.268511   17.450222    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924359    0.727317   18.180734    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691522    2.897284   18.203326    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566463    0.377653   18.902809    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.317158    2.579834   18.942707    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.875715    4.408699    9.994121    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698100    6.605790   10.088950    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176659    8.430831   10.816338    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385467    6.230895   10.799104    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858178    8.066598   11.582699    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056995    5.891185   11.534748    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.522903    7.741871   12.457563    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.728070    5.527499   12.449224    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.290817    7.368830   13.270141    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.455209    5.122156   13.248730    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.998159    6.998844   14.099491    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.169346    4.749890   14.085956    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665974    6.646478   14.918771    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.883047    4.390214   14.914153    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365632    6.274506   15.774737    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177135    8.436626   15.751674    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093374    5.871477   16.557394    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.889010    8.056854   16.533624    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.782000    5.504253   17.580151    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576925    7.688697   17.446043    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496552    5.139263   18.215121    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281888    7.335015   18.189164    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.168634    4.778411   19.025451    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.929229    7.036186   18.953403    ( 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 04:54:33  -138.762356  -2.09
iter:   2 04:55:56  -141.651017  -2.28  -2.28
iter:   3 04:57:20  -138.909009  -2.59  -2.02
iter:   4 04:58:43  -138.003681  -3.31  -2.30
iter:   5 05:00:08  -137.974854  -3.72  -2.87
iter:   6 05:01:33  -137.956603c -4.22  -2.91
iter:   7 05:02:57  -137.952155c -4.48  -3.14
iter:   8 05:04:21  -137.951119c -4.70  -3.25
iter:   9 05:05:45  -137.950561c -5.05  -3.38
iter:  10 05:07:09  -137.951580c -5.06  -3.49
iter:  11 05:08:33  -137.950682c -5.35  -3.56
iter:  12 05:09:59  -137.949574c -5.44  -3.46
iter:  13 05:11:26  -137.949353c -5.92  -3.80
iter:  14 05:12:52  -137.949356c -6.10  -3.91
iter:  15 05:14:19  -137.949262c -6.00  -3.98
iter:  16 05:15:38  -137.949184c -6.34  -4.09c
iter:  17 05:16:55  -137.949274c -6.64  -4.18c
iter:  18 05:18:16  -137.949078c -6.85  -4.25c
iter:  19 05:19:38  -137.949190c -7.12  -4.22c
iter:  20 05:20:58  -137.949152c -7.01  -4.37c
iter:  21 05:22:20  -137.949156c -7.15  -4.50c
iter:  22 05:23:40  -137.949177c -7.40c -4.61c

Converged after 22 iterations.

Dipole moment: (-159.256214, 0.534274, 0.004117) |e|*Ang

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

Kinetic:       -239.149838
Potential:      +35.055821
External:        +0.000000
XC:             +70.886701
Entropy (-ST):   -2.604604
Local:           -3.439560
--------------------------
Free energy:   -139.251479
Extrapolated:  -137.949177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41683    1.48939
  0   358     -0.40039    1.42439
  0   359     -0.38146    1.34381
  0   360     -0.33772    1.13880

  1   357     -0.35553    1.22481
  1   358     -0.32276    1.06482
  1   359     -0.30597    0.98093
  1   360     -0.28913    0.89709


Fermi level: -0.30978

No gap

Forces in eV/Ang:
  0 Pd    0.01541   -0.02158   -0.02943
  1 Pd    0.04393   -0.00757   -0.03740
  2 Pd   -0.05323    0.04000   -0.02543
  3 Au   -0.04181    0.06371   -0.08361
  4 Pd    0.01545    0.00990    0.01421
  5 Pd    0.00900   -0.00409   -0.02465
  6 Pd    0.02639    0.02936    0.04938
  7 Pd    0.00914    0.03138    0.08379
  8 Pd   -0.04395    0.08536   -0.02321
  9 Pd   -0.04394    0.01918   -0.03670
 10 Pd   -0.01697    0.10021   -0.04728
 11 Pd   -0.01758   -0.01593   -0.05756
 12 Pd    0.02713    0.07155    0.06338
 13 Pd    0.04103    0.00050    0.09766
 14 Pd    0.04853   -0.00106   -0.04463
 15 Au    0.03846   -0.00442    0.01067
 16 Pd    0.03083    0.05039   -0.06922
 17 Pd    0.01171    0.02531   -0.04089
 18 Au   -0.02482    0.04260    0.02493
 19 Pd   -0.03908    0.03508    0.00486
 20 Pd   -0.02910    0.03712   -0.02131
 21 Pd    0.00281    0.02284   -0.02598
 22 Pd    0.00770   -0.01011    0.02095
 23 Pd   -0.01744    0.03220    0.00305
 24 Au    0.01978   -0.03461    0.00798
 25 Pd    0.01362   -0.02525    0.01549
 26 Pd    0.00882    0.01578   -0.00344
 27 Pd   -0.03131   -0.00301    0.02836
 28 Pd    0.02019   -0.02572   -0.00110
 29 Pd    0.02224   -0.04155   -0.00539
 30 Pd   -0.01532   -0.05343    0.11047
 31 Pd   -0.00877   -0.01948    0.04691
 32 Au   -0.01134   -0.02269    0.01760
 33 Au   -0.03267    0.00384   -0.01012
 34 Pd   -0.04765   -0.03007   -0.06912
 35 Au    0.03042   -0.01796   -0.06316
 36 Pd   -0.01827   -0.07513    0.06563
 37 Au   -0.02276   -0.02503    0.03809
 38 Pd    0.06501   -0.09866   -0.01282
 39 Pd    0.01813   -0.02177   -0.00644
 40 Pd   -0.00928   -0.04601   -0.00377
 41 Pd   -0.00400   -0.04568   -0.05376
 42 Au   -0.03589    0.01860    0.04806
 43 Pd    0.00839   -0.02122    0.02411
 44 Pd    0.04644   -0.00560   -0.00662
 45 Pd   -0.00390   -0.05980    0.01739
 46 Au    0.01660    0.00309   -0.04364
 47 Pd   -0.02393   -0.00440    0.02165

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306888   -0.015530   10.113007    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071042    2.156846   10.080629    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598960    4.019682   10.793540    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.831522    1.786681   10.699170    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258981    3.662867   11.509762    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491534    1.474266   11.557434    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948883    3.294685   12.438698    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153796    1.133209   12.480893    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694480    2.887972   13.243573    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917849    0.748722   13.272632    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386819    2.525222   14.074439    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586216    0.371309   14.085185    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076078    2.152080   14.919454    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267082    0.005717   14.933964    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787260    1.800296   15.731172    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.610479    4.020293   15.765761    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507037    1.425719   16.521214    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.328826    3.635118   16.556764    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.193293    1.086156   17.541299    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005579    3.271438   17.457904    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.922124    0.732153   18.177232    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691103    2.898456   18.200160    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565602    0.376770   18.895223    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.307147    2.586396   18.936175    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.879842    4.403294    9.994755    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.703545    6.603037   10.099124    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178638    8.433444   10.815582    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382635    6.230045   10.801611    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857730    8.065005   11.576027    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056044    5.888519   11.524039    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.518245    7.738848   12.475783    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.721646    5.525704   12.456258    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.289269    7.366762   13.272084    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.449319    5.122562   13.246881    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.992263    6.996173   14.089620    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.171305    4.747966   14.074213    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663975    6.637442   14.930761    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.882733    4.387326   14.922936    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371754    6.264698   15.773740    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177590    8.434425   15.752867    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096103    5.863482   16.554979    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891432    8.047442   16.522358    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.779406    5.504672   17.605823    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579644    7.684755   17.457702    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.504027    5.139508   18.217247    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281376    7.327490   18.192857    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.169906    4.780701   19.021145    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.919657    7.044596   18.951773    ( 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 05:25:37  -138.192145  -2.53
iter:   2 05:26:59  -138.181116  -3.02  -2.57
iter:   3 05:28:20  -138.496922c -3.33  -2.63
iter:   4 05:29:43  -137.984567  -3.77  -2.37
iter:   5 05:31:04  -137.975916  -4.65  -3.12
iter:   6 05:32:26  -137.974566c -4.67  -3.24
iter:   7 05:33:48  -137.972695c -4.97  -3.37
iter:   8 05:35:10  -137.972715c -5.18  -3.50
iter:   9 05:36:32  -137.972388c -5.57  -3.63
iter:  10 05:37:53  -137.973639c -5.54  -3.64
iter:  11 05:39:14  -137.971890c -5.88  -3.64
iter:  12 05:40:36  -137.972051c -6.09  -3.90
iter:  13 05:41:57  -137.971809c -6.40  -4.00c
iter:  14 05:43:20  -137.971915c -6.46  -4.10c
iter:  15 05:44:41  -137.971707c -6.54  -4.27c
iter:  16 05:46:02  -137.971947c -6.87  -4.34c
iter:  17 05:47:24  -137.971750c -7.15  -4.30c
iter:  18 05:48:45  -137.971796c -7.36  -4.56c
iter:  19 05:50:06  -137.971759c -7.45c -4.62c

Converged after 19 iterations.

Dipole moment: (-159.075012, 0.727878, 0.004138) |e|*Ang

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

Kinetic:       -240.181975
Potential:      +35.873217
External:        +0.000000
XC:             +71.061381
Entropy (-ST):   -2.598132
Local:           -3.425315
--------------------------
Free energy:   -139.270825
Extrapolated:  -137.971759

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42191    1.48992
  0   358     -0.40685    1.43061
  0   359     -0.38402    1.33324
  0   360     -0.34203    1.13570

  1   357     -0.35954    1.22041
  1   358     -0.32766    1.06461
  1   359     -0.31031    0.97795
  1   360     -0.29530    0.90320


Fermi level: -0.31472

No gap

Forces in eV/Ang:
  0 Pd    0.00542   -0.01298    0.01220
  1 Pd   -0.00226    0.00189   -0.01607
  2 Pd    0.00169    0.02079   -0.00763
  3 Au    0.00815   -0.00393   -0.01206
  4 Pd    0.01071   -0.01147    0.01151
  5 Pd    0.00266   -0.00878   -0.00447
  6 Pd    0.00692   -0.00293    0.01505
  7 Pd   -0.00425   -0.00109    0.02096
  8 Pd   -0.02334    0.03612   -0.02993
  9 Pd   -0.03073    0.00821   -0.02929
 10 Pd   -0.01890    0.03016   -0.04250
 11 Pd    0.00443   -0.00401   -0.03060
 12 Pd    0.02068    0.03222    0.04632
 13 Pd    0.01616   -0.00512    0.05450
 14 Pd    0.03977   -0.01757   -0.02602
 15 Au    0.00194   -0.00234    0.01223
 16 Pd   -0.01235    0.01356   -0.01084
 17 Pd   -0.00898    0.02013   -0.02354
 18 Au   -0.01552    0.00130    0.00235
 19 Pd   -0.01061    0.01439    0.00674
 20 Pd   -0.00910    0.02039   -0.03443
 21 Pd   -0.00785    0.01155   -0.02694
 22 Pd    0.00224    0.00095   -0.00716
 23 Pd    0.00221    0.01216    0.01620
 24 Au   -0.00646    0.00547   -0.00585
 25 Pd   -0.00280   -0.00529    0.00845
 26 Pd   -0.00007   -0.01155    0.01814
 27 Pd   -0.00761    0.00759    0.03183
 28 Pd    0.01323    0.00791   -0.01074
 29 Pd    0.01117   -0.01959   -0.00521
 30 Pd    0.01464   -0.01208    0.04855
 31 Pd   -0.00168   -0.00269    0.02617
 32 Au   -0.01839    0.00292   -0.00970
 33 Au   -0.01255    0.00518   -0.01378
 34 Pd   -0.02591   -0.01872   -0.04393
 35 Au    0.02238   -0.00352   -0.03872
 36 Pd   -0.00214   -0.03784    0.05131
 37 Au   -0.00555   -0.00772    0.03511
 38 Pd    0.04840   -0.05506   -0.00484
 39 Pd    0.01926   -0.00739    0.01046
 40 Pd   -0.00779   -0.00308   -0.01098
 41 Pd   -0.01579    0.01006   -0.00078
 42 Au   -0.00915    0.01309    0.01592
 43 Pd    0.00670   -0.00812    0.00183
 44 Pd   -0.00634   -0.00049   -0.01017
 45 Pd   -0.01456    0.00707   -0.01168
 46 Au    0.02403   -0.02102   -0.01037
 47 Pd    0.00056   -0.00136    0.02170

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310187   -0.019222   10.120520    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072619    2.153951   10.081073    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597030    4.022595   10.789129    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.833927    1.786262   10.685903    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259051    3.663054   11.503637    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491429    1.474122   11.549647    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950368    3.295986   12.441555    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152295    1.135512   12.489973    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689540    2.894368   13.235226    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913141    0.751931   13.264460    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383012    2.532691   14.064461    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586098    0.371117   14.076613    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080061    2.156975   14.930623    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271171    0.004859   14.948104    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794942    1.797441   15.725624    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.611982    4.020698   15.769531    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508791    1.427283   16.513495    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.332059    3.636742   16.550977    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.191332    1.086923   17.553428    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005229    3.273935   17.463997    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920613    0.736770   18.170580    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689420    2.899941   18.195086    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564968    0.376798   18.887823    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.301414    2.591198   18.934024    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880721    4.402116    9.993863    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.706195    6.601593   10.106637    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179578    8.432652   10.818071    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381148    6.230759   10.806859    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858363    8.066510   11.569763    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055894    5.885772   11.516114    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.518137    7.737602   12.490414    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.717368    5.524951   12.462861    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.285903    7.366918   13.270995    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.444952    5.123446   13.244019    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.986532    6.992869   14.079489    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.174671    4.746997   14.063262    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663226    6.629064   14.943742    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.882748    4.385444   14.932583    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380122    6.254396   15.772886    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.179908    8.432855   15.755671    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097339    5.859731   16.551701    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890901    8.044734   16.517121    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.778068    5.505941   17.623560    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582152    7.681832   17.464868    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.505843    5.139894   18.217502    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278959    7.326441   18.192772    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.173662    4.778888   19.018811    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.914274    7.050499   18.952964    ( 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 05:52:04  -138.059545  -2.77
iter:   2 05:53:25  -138.043589  -3.39  -2.80
iter:   3 05:54:46  -138.151913c -3.77  -2.87
iter:   4 05:56:07  -137.983888c -4.17  -2.62
iter:   5 05:57:27  -137.980151c -4.91  -3.25
iter:   6 05:58:48  -137.979520c -4.98  -3.41
iter:   7 06:00:07  -137.979087c -5.19  -3.56
iter:   8 06:01:17  -137.979036c -5.51  -3.73
iter:   9 06:02:18  -137.979129c -5.76  -3.85
iter:  10 06:03:19  -137.978943c -5.80  -3.93
iter:  11 06:04:21  -137.978813c -6.16  -3.72
iter:  12 06:05:23  -137.978707c -6.36  -4.06c
iter:  13 06:06:24  -137.978607c -6.74  -4.21c
iter:  14 06:07:26  -137.978620c -6.70  -4.31c
iter:  15 06:08:27  -137.978640c -6.77  -4.50c
iter:  16 06:09:28  -137.978523c -7.24  -4.62c
iter:  17 06:10:30  -137.978634c -7.48c -4.44c

Converged after 17 iterations.

Dipole moment: (-158.736805, 1.079499, 0.005577) |e|*Ang

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

Kinetic:       -240.565204
Potential:      +36.170859
External:        +0.000000
XC:             +71.136403
Entropy (-ST):   -2.593901
Local:           -3.423741
--------------------------
Free energy:   -139.275584
Extrapolated:  -137.978634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42558    1.49250
  0   358     -0.41054    1.43345
  0   359     -0.38487    1.32373
  0   360     -0.34468    1.13405

  1   357     -0.36213    1.21854
  1   358     -0.33089    1.06578
  1   359     -0.31321    0.97751
  1   360     -0.29939    0.90868


Fermi level: -0.31771

No gap

Forces in eV/Ang:
  0 Pd   -0.00579   -0.00587    0.01555
  1 Pd   -0.00817    0.00376    0.00420
  2 Pd    0.01429    0.00004   -0.00339
  3 Au    0.00623   -0.00755    0.00882
  4 Pd    0.00605   -0.01899    0.01235
  5 Pd    0.00334   -0.00974    0.00909
  6 Pd    0.00183   -0.02240   -0.01705
  7 Pd   -0.00442   -0.00043   -0.00381
  8 Pd   -0.00804   -0.00296   -0.00552
  9 Pd   -0.00452   -0.00229    0.01136
 10 Pd   -0.00570   -0.01738   -0.00026
 11 Pd    0.00257   -0.00956    0.00287
 12 Pd   -0.00014   -0.00968    0.00741
 13 Pd    0.00182   -0.00170    0.00730
 14 Pd    0.00991   -0.00802   -0.03204
 15 Au   -0.00523   -0.00741   -0.01966
 16 Pd   -0.01227    0.00093    0.01744
 17 Pd   -0.02285   -0.00204    0.00014
 18 Au   -0.02027    0.01100   -0.01733
 19 Pd    0.00008   -0.00365   -0.00414
 20 Pd    0.00515    0.00259   -0.01737
 21 Pd   -0.00425   -0.00250   -0.00722
 22 Pd   -0.00159    0.01103   -0.00340
 23 Pd    0.01334   -0.00149    0.00805
 24 Au   -0.00911    0.00900   -0.00169
 25 Pd   -0.01254    0.01003    0.00672
 26 Pd    0.00138   -0.00698    0.00285
 27 Pd    0.00416    0.00168    0.00714
 28 Pd    0.01898    0.00018   -0.00222
 29 Pd    0.00997   -0.00381    0.00019
 30 Pd    0.00150    0.00266   -0.00287
 31 Pd    0.00682    0.01098   -0.00159
 32 Au   -0.00740    0.00766    0.01853
 33 Au    0.00257   -0.00008    0.01324
 34 Pd    0.00958    0.01421   -0.00166
 35 Au    0.00032   -0.00037   -0.01364
 36 Pd    0.00070    0.00892    0.01572
 37 Au    0.00731   -0.00123    0.01132
 38 Pd    0.01674   -0.00619   -0.01440
 39 Pd    0.00858    0.00062   -0.02161
 40 Pd   -0.00035    0.02711    0.00694
 41 Pd   -0.01042    0.01096    0.00813
 42 Au   -0.01187    0.02200   -0.00878
 43 Pd   -0.00519   -0.00011   -0.02173
 44 Pd   -0.00638    0.00144   -0.00246
 45 Pd    0.00320    0.00431   -0.01274
 46 Au    0.00865   -0.01008   -0.00318
 47 Pd    0.00456   -0.00288    0.00509

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    37.508    37.508   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    138.133   138.133   1.2% |
Hamiltonian:                                23.048     0.142   0.0% |
 Atomic:                                     5.634     4.348   0.0% |
  XC Correction:                             1.285     1.285   0.0% |
 Calculate atomic Hamiltonians:             11.727    11.727   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.069     0.069   0.0% |
 XC 3D grid:                                 5.460     5.460   0.0% |
LCAO initialization:                       176.387     0.643   0.0% |
 LCAO eigensolver:                           9.792     0.002   0.0% |
  Calculate projections:                     0.082     0.082   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.715     0.715   0.0% |
  Potential matrix:                          8.886     8.886   0.1% |
  Sum over cells:                            0.061     0.061   0.0% |
 LCAO to grid:                             163.846   163.846   1.4% ||
 Set positions (LCAO WFS):                   2.106     0.437   0.0% |
  Basic WFS set positions:                   0.015     0.015   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.210     1.210   0.0% |
  ST tci:                                    0.368     0.368   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                0.730     0.730   0.0% |
Redistribute:                                0.063     0.063   0.0% |
SCF-cycle:                               10899.286   399.191   3.5% ||
 Davidson:                                9178.199  1665.699  14.7% |-----|
  Apply H:                                 978.563   958.750   8.5% |--|
   HMM T:                                   19.813    19.813   0.2% |
  Subspace diag:                          1595.801     0.044   0.0% |
   calc_h_matrix:                         1197.877   250.706   2.2% ||
    Apply H:                               947.171   926.224   8.2% |--|
     HMM T:                                 20.947    20.947   0.2% |
   diagonalize:                             37.693    37.693   0.3% |
   rotate_psi:                             360.187   360.187   3.2% ||
  calc. matrices:                         3438.356  1520.899  13.4% |----|
   Apply H:                               1917.457  1878.714  16.6% |------|
    HMM T:                                  38.743    38.743   0.3% |
  diagonalize:                             933.405   933.405   8.2% |--|
  rotate_psi:                              566.376   566.376   5.0% |-|
 Density:                                  846.003     0.010   0.0% |
  Atomic density matrices:                   2.156     2.156   0.0% |
  Mix:                                     337.429   337.429   3.0% ||
  Multipole moments:                         0.115     0.115   0.0% |
  Pseudo density:                          506.294   506.286   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              445.611     2.735   0.0% |
  Atomic:                                   69.698    40.419   0.4% |
   XC Correction:                           29.279    29.279   0.3% |
  Calculate atomic Hamiltonians:           260.033   260.033   2.3% ||
  Communicate:                               0.248     0.248   0.0% |
  Poisson:                                   1.349     1.349   0.0% |
  XC 3D grid:                              111.548   111.548   1.0% |
 Orthonormalize:                            30.281     0.003   0.0% |
  calc_s_matrix:                             4.605     4.605   0.0% |
  inverse-cholesky:                          0.778     0.778   0.0% |
  projections:                              17.698    17.698   0.2% |
  rotate_psi_s:                              7.197     7.197   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      50.211    50.211   0.4% |
-------------------------------------------------------------------
Total:                                             11325.367 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 06:10:49 2023
