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

User:   lacmarco@node060.cluster
Date:   Wed Mar 22 22:28:55 2023
Arch:   x86_64
Pid:    47865
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: -10760468.648328

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: 223.57 MiB
  Calculator: 689.54 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: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 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: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 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 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 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 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 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 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 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     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 22:32:42  -178.166932
iter:   2 22:33:55  -165.338644  -1.29  -1.20
iter:   3 22:35:12  -157.608259  -1.53  -1.27
iter:   4 22:36:29  -169.955123  -0.72  -1.33
iter:   5 22:37:45  -145.085795  -1.22  -1.43
iter:   6 22:39:02  -140.172990  -2.05  -1.73
iter:   7 22:40:19  -139.923269  -2.07  -1.85
iter:   8 22:41:35  -138.280846  -2.33  -1.88
iter:   9 22:42:52  -137.947594  -2.77  -2.02
iter:  10 22:44:09  -137.840782  -2.93  -2.08
iter:  11 22:45:25  -137.614908c -3.07  -2.16
iter:  12 22:46:42  -137.513944c -2.92  -2.25
iter:  13 22:47:58  -137.370914c -3.31  -2.36
iter:  14 22:49:14  -137.286107c -3.37  -2.55
iter:  15 22:50:32  -137.254582c -3.61  -2.65
iter:  16 22:51:50  -137.256497c -4.07  -2.84
iter:  17 22:53:07  -137.256697c -4.41  -2.86
iter:  18 22:54:25  -137.240650c -4.31  -2.88
iter:  19 22:55:43  -137.239225c -4.35  -3.03
iter:  20 22:57:01  -137.236342c -5.18  -3.14
iter:  21 22:58:19  -137.236733c -5.21  -3.21
iter:  22 22:59:36  -137.236399c -5.11  -3.28
iter:  23 23:00:53  -137.239960c -5.34  -3.44
iter:  24 23:02:12  -137.236416c -5.60  -3.35
iter:  25 23:03:30  -137.236364c -6.05  -3.57
iter:  26 23:04:28  -137.235945c -5.44  -3.68
iter:  27 23:05:26  -137.235866c -6.20  -3.80
iter:  28 23:06:24  -137.235776c -6.38  -3.97
iter:  29 23:07:22  -137.235837c -6.57  -4.01c
iter:  30 23:08:20  -137.235753c -6.64  -4.08c
iter:  31 23:09:18  -137.235698c -6.61  -4.01c
iter:  32 23:10:15  -137.235654c -7.15  -4.44c
iter:  33 23:11:13  -137.235669c -7.28  -4.53c
iter:  34 23:12:11  -137.235656c -7.92c -4.66c

Converged after 34 iterations.

Dipole moment: (-157.607959, -0.571802, -0.087339) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -228.917718
Potential:      +29.839883
External:        +0.000000
XC:             +66.324963
Entropy (-ST):   -2.551959
Local:           -3.206804
--------------------------
Free energy:   -138.511635
Extrapolated:  -137.235656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45401    1.57847
  0   355     -0.43477    1.51094
  0   356     -0.40616    1.39773
  0   357     -0.37759    1.27115

  1   354     -0.38122    1.28786
  1   355     -0.36547    1.21411
  1   356     -0.34948    1.13668
  1   357     -0.34273    1.10340


Fermi level: -0.32197

No gap

Forces in eV/Ang:
  0 Pd    0.03852    0.05810    0.45448
  1 Pd   -0.01059   -0.12746    0.42560
  2 Pd    0.11909   -0.23523   -0.12220
  3 Pd    0.04568   -0.15975    0.17677
  4 Pd    0.04957   -0.27209   -0.42197
  5 Pd   -0.02763    0.00875   -0.22730
  6 Pd   -0.21549   -0.32183   -0.17996
  7 Pd   -0.04615    0.03377   -0.04988
  8 Pd    0.15128   -0.37324   -0.19410
  9 Pd    0.00303   -0.13130   -0.13795
 10 Pd    0.02811   -0.22263   -0.07448
 11 Pd    0.04831   -0.14267   -0.19178
 12 Pd   -0.20249   -0.28904   -0.08504
 13 Pd    0.10369   -0.04947   -0.17671
 14 Au   -0.20689   -0.13987   -0.01418
 15 Pd    0.08778    0.26968    0.13223
 16 Au    0.27270   -0.08243   -0.28159
 17 Pd    0.11653    0.00578   -0.05781
 18 Pd    0.33302   -0.17701    0.17795
 19 Pd    0.03743   -0.09334    0.38236
 20 Pd   -0.21311   -0.08011   -0.01732
 21 Pd   -0.23272    0.28552    0.08720
 22 Au   -0.14827   -0.21084    0.31918
 23 Au    0.07006    0.07795    0.31194
 24 Au   -0.08001   -0.11746   -0.23489
 25 Pd    0.04419    0.11198    0.20872
 26 Pd    0.03724    0.12619    0.11983
 27 Au    0.17500    0.03202   -0.61692
 28 Pd   -0.10175    0.22553   -0.24330
 29 Pd   -0.10268    0.16768   -0.37215
 30 Pd   -0.10861    0.45843    0.02009
 31 Au   -0.10834    0.28380   -0.16945
 32 Pd    0.17674    0.36497    0.16569
 33 Au   -0.02499   -0.16246    0.22650
 34 Pd   -0.05517    0.36325    0.10110
 35 Au   -0.00950   -0.01905    0.05824
 36 Pd    0.05348    0.28615    0.18707
 37 Au    0.03748    0.08867    0.18181
 38 Pd   -0.12604    0.20811    0.21477
 39 Pd   -0.16106   -0.07450   -0.01238
 40 Pd    0.07466    0.21963    0.16877
 41 Pd   -0.07700   -0.39451   -0.02422
 42 Pd    0.13065    0.02676    0.31788
 43 Pd    0.19326   -0.31453    0.16380
 44 Pd   -0.20219    0.18559   -0.17889
 45 Pd   -0.02774    0.15668   -0.18875
 46 Au    0.08812    0.10333    0.05013
 47 Pd   -0.01979    0.03731   -0.37429

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284738    0.005810   10.045448    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075013    2.185899   10.042560    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600016    4.007326   10.807167    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797489    1.816229   10.837064    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285843    3.637199   11.596576    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482937    1.466639   11.616043    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952117    3.265785   12.440164    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173864    1.102699   12.453172    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705642    2.894203   13.258137    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895631    0.719751   13.263752    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386104    2.542823   14.089485    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592938    0.352174   14.077755    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055823    2.169741   14.907815    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291255   -0.004947   14.898649    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.772231    1.818217   15.734288    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596884    4.057817   15.748929    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.512969    1.457521   16.526934    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292539    3.664987   16.549312    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211781    1.081621   17.392274    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977409    3.288634   17.412715    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874016    0.724871   18.192134    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667241    2.960078   18.202586    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.573279    0.345357   19.045171    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.390299    2.572881   19.044447    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.863257    4.385544    9.976511    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670864    6.607133   10.020872    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182203    8.440759   10.831370    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.400793    6.232696   10.757695    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861083    8.084251   11.614443    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065804    5.879822   11.601558    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553176    7.741101   12.460168    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.758018    5.524992   12.441215    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298560    7.365314   13.294115    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.483201    5.113926   13.300196    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968148    6.998701   14.107043    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.177529    4.761826   14.102757    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671792    6.624550   14.935027    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.875006    4.406157   14.934500    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370689    6.250305   15.757183    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.162373    8.420690   15.734468    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.083538    5.885017   16.571970    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.863558    8.022247   16.552671    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781916    5.499288   17.406267    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583363    7.663805   17.390860    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.465480    5.148731   18.175977    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278112    7.344485   18.174991    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.187291    4.774064   19.018265    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.971686    6.966107   18.975824    ( 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 23:13:36  -145.188644  -1.36
iter:   2 23:14:34  -169.050060  -1.35  -1.81
iter:   3 23:15:31  -139.813958  -1.79  -1.53
iter:   4 23:16:29  -138.041338  -2.41  -2.12
iter:   5 23:17:45  -137.761689  -3.10  -2.37
iter:   6 23:19:07  -137.828833c -2.93  -2.50
iter:   7 23:20:29  -137.752948c -3.50  -2.45
iter:   8 23:21:50  -137.577758c -3.42  -2.51
iter:   9 23:23:11  -137.566189c -3.81  -2.83
iter:  10 23:24:33  -137.561624c -4.43  -2.94
iter:  11 23:25:55  -137.556575c -4.65  -3.02
iter:  12 23:27:16  -137.554351c -4.41  -3.12
iter:  13 23:28:38  -137.555220c -4.90  -3.28
iter:  14 23:30:00  -137.555590c -5.10  -3.37
iter:  15 23:31:22  -137.554507c -5.27  -3.40
iter:  16 23:32:44  -137.553661c -5.36  -3.59
iter:  17 23:34:05  -137.553411c -5.45  -3.70
iter:  18 23:35:23  -137.553305c -5.90  -3.78
iter:  19 23:36:45  -137.553143c -6.37  -3.83
iter:  20 23:38:06  -137.553059c -6.30  -3.88
iter:  21 23:39:23  -137.552901c -6.41  -3.96
iter:  22 23:40:41  -137.553000c -6.81  -4.02c
iter:  23 23:41:59  -137.552956c -6.64  -4.06c
iter:  24 23:43:17  -137.553050c -6.80  -4.13c
iter:  25 23:44:36  -137.553120c -7.02  -4.22c
iter:  26 23:45:53  -137.553084c -6.88  -4.25c
iter:  27 23:47:12  -137.553089c -7.13  -4.32c
iter:  28 23:48:30  -137.552999c -7.12  -4.38c
iter:  29 23:49:48  -137.553040c -7.49c -4.43c

Converged after 29 iterations.

Dipole moment: (-156.094717, -0.857386, -0.079266) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -238.014269
Potential:      +37.378804
External:        +0.000000
XC:             +67.651838
Entropy (-ST):   -2.554873
Local:           -3.291977
--------------------------
Free energy:   -138.830477
Extrapolated:  -137.553040

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45658    1.55687
  0   355     -0.44386    1.51144
  0   356     -0.40629    1.35994
  0   357     -0.38197    1.24982

  1   354     -0.38573    1.26738
  1   355     -0.37109    1.19815
  1   356     -0.35786    1.13384
  1   357     -0.35004    1.09527


Fermi level: -0.33093

No gap

Forces in eV/Ang:
  0 Pd    0.02366    0.06292    0.21659
  1 Pd    0.01368   -0.12342    0.11910
  2 Pd    0.04362   -0.03470   -0.02942
  3 Pd    0.03515   -0.02802   -0.01058
  4 Pd   -0.07346    0.00722   -0.20489
  5 Pd   -0.01420    0.03836   -0.24028
  6 Pd    0.00452    0.04971    0.07296
  7 Pd   -0.06088    0.00807    0.05221
  8 Pd   -0.02860   -0.03755   -0.00785
  9 Pd    0.00611    0.01281    0.01066
 10 Pd    0.01482   -0.05089   -0.13326
 11 Pd   -0.04017   -0.02976   -0.03194
 12 Pd   -0.03435   -0.05601   -0.01512
 13 Pd    0.03395   -0.04117   -0.01881
 14 Au    0.03404   -0.05519    0.00921
 15 Pd   -0.02867   -0.02549    0.05303
 16 Au    0.00417   -0.11370    0.14360
 17 Pd    0.09576   -0.01442    0.07157
 18 Pd    0.03711   -0.02355    0.13226
 19 Pd   -0.00384   -0.02351    0.19203
 20 Pd   -0.00055   -0.03275    0.01198
 21 Pd    0.00685   -0.01174    0.00280
 22 Au   -0.05173    0.01773   -0.02459
 23 Au   -0.06822    0.01947    0.01123
 24 Au    0.01295   -0.09867   -0.08464
 25 Pd    0.05259    0.05222    0.12968
 26 Pd    0.01074    0.03698    0.01469
 27 Au    0.03276   -0.07323   -0.14268
 28 Pd   -0.05681    0.09602   -0.20663
 29 Pd   -0.06437    0.04463   -0.14759
 30 Pd    0.06089   -0.00580    0.02052
 31 Au   -0.08126    0.00445    0.04626
 32 Pd   -0.04851   -0.05172   -0.06363
 33 Au    0.02547    0.09552   -0.15228
 34 Pd   -0.01343    0.02916   -0.04070
 35 Au    0.04764    0.06245   -0.09373
 36 Pd    0.00124    0.08721   -0.00992
 37 Au    0.02313    0.01394   -0.02962
 38 Pd    0.04087    0.04895   -0.01383
 39 Pd   -0.03526   -0.01272   -0.00854
 40 Pd   -0.00092   -0.04647   -0.01242
 41 Pd    0.09554    0.03418    0.02850
 42 Pd    0.01461   -0.01995    0.22861
 43 Pd   -0.00041    0.04659    0.17978
 44 Pd    0.01743   -0.00296    0.02487
 45 Pd   -0.01610    0.02689    0.00343
 46 Au   -0.03705    0.09021    0.01412
 47 Pd   -0.03130    0.02740   -0.11996

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288097    0.014063   10.077763    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076451    2.169502   10.063024    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606947    3.999658   10.801850    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802303    1.810501   10.838537    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278007    3.633871   11.566129    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480851    1.471262   11.584439    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949341    3.266666   12.445942    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166031    1.104161   12.458517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704615    2.884085   13.254242    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896392    0.719236   13.262883    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388270    2.533454   14.072749    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588979    0.346504   14.071077    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048698    2.158753   14.904742    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296818   -0.010523   14.893738    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.773042    1.809615   15.735149    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594876    4.058970   15.757163    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.517640    1.442951   16.539420    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305532    3.663388   16.556801    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.221230    1.076151   17.410480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977534    3.284451   17.441050    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870683    0.719811   18.193270    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664473    2.963083   18.204251    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.564952    0.344199   19.047189    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383391    2.576355   19.050545    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.863546    4.372197    9.963004    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677696    6.614961   10.039249    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184031    8.447021   10.834927    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.407310    6.224618   10.731538    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.852875    8.098946   11.586533    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056696    5.887616   11.578581    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558636    7.747452   12.462878    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.746847    5.529865   12.444030    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295594    7.364858   13.289211    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485797    5.122612   13.285850    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965731    7.007684   14.103831    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.182958    4.768842   14.092682    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672758    6.639144   14.936736    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.878287    4.409148   14.933822    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373539    6.259224   15.758859    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155777    8.418059   15.733279    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.084575    5.882947   16.573106    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.873557    8.020197   16.555635    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785629    5.497364   17.437894    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586279    7.664434   17.414409    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.464419    5.151230   18.176145    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275802    7.350035   18.172498    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.184306    4.786205   19.020687    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.967720    6.969886   18.956046    ( 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 23:51:42  -139.251305  -2.02
iter:   2 23:53:00  -140.268006  -2.18  -2.15
iter:   3 23:54:18  -140.045789  -2.45  -2.09
iter:   4 23:55:36  -137.692137  -3.15  -2.08
iter:   5 23:56:45  -137.660547  -3.57  -2.82
iter:   6 23:58:03  -137.636737c -4.13  -2.85
iter:   7 23:59:22  -137.627604c -4.37  -3.03
iter:   8 00:00:38  -137.626682c -4.43  -3.17
iter:   9 00:01:55  -137.625095c -4.89  -3.25
iter:  10 00:03:11  -137.624973c -5.34  -3.33
iter:  11 00:04:27  -137.623492c -4.99  -3.37
iter:  12 00:05:44  -137.623048c -5.44  -3.65
iter:  13 00:07:00  -137.623097c -5.89  -3.69
iter:  14 00:08:16  -137.622569c -5.71  -3.78
iter:  15 00:09:33  -137.622431c -6.01  -4.02c
iter:  16 00:10:50  -137.622520c -6.31  -4.19c
iter:  17 00:11:49  -137.622403c -6.59  -4.18c
iter:  18 00:12:48  -137.622439c -6.80  -4.12c
iter:  19 00:13:47  -137.622483c -7.11  -4.36c
iter:  20 00:14:46  -137.622458c -7.18  -4.43c
iter:  21 00:15:46  -137.622466c -7.41c -4.57c

Converged after 21 iterations.

Dipole moment: (-156.191515, -0.836054, -0.075424) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -241.181589
Potential:      +39.953823
External:        +0.000000
XC:             +68.125381
Entropy (-ST):   -2.546326
Local:           -3.246918
--------------------------
Free energy:   -138.895629
Extrapolated:  -137.622466

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46114    1.55482
  0   355     -0.44789    1.50729
  0   356     -0.41002    1.35375
  0   357     -0.38351    1.23283

  1   354     -0.38907    1.25893
  1   355     -0.37533    1.19381
  1   356     -0.36307    1.13419
  1   357     -0.35309    1.08487


Fermi level: -0.33607

No gap

Forces in eV/Ang:
  0 Pd    0.03084    0.00930    0.07320
  1 Pd    0.04034   -0.05807    0.04150
  2 Pd   -0.05076    0.02728   -0.02637
  3 Pd   -0.00295    0.05207   -0.04506
  4 Pd   -0.01444    0.02743   -0.10739
  5 Pd   -0.03019    0.01180   -0.13155
  6 Pd    0.00688    0.06635    0.02494
  7 Pd   -0.00648    0.02915    0.08809
  8 Pd    0.01656    0.04111    0.01060
  9 Pd   -0.02624    0.01803    0.01818
 10 Pd   -0.04513    0.03375   -0.02779
 11 Pd    0.00416    0.02707   -0.04380
 12 Pd    0.01385    0.03456    0.05226
 13 Pd   -0.03068    0.00443    0.06894
 14 Au    0.00814    0.01435    0.02884
 15 Pd    0.03231   -0.02575   -0.03040
 16 Au    0.04971   -0.00407    0.01326
 17 Pd    0.02140   -0.03978   -0.00553
 18 Pd   -0.03272    0.02574    0.07452
 19 Pd    0.01926   -0.00843    0.07436
 20 Pd    0.03572   -0.00255    0.00670
 21 Pd    0.02077   -0.04830    0.00658
 22 Au   -0.03996    0.04500    0.00565
 23 Au   -0.04738    0.03080   -0.01166
 24 Au    0.03817   -0.06716    0.01514
 25 Pd    0.02657    0.00019    0.09111
 26 Pd   -0.01909   -0.01184    0.00860
 27 Au    0.00864   -0.02838   -0.09673
 28 Pd    0.00989   -0.00103   -0.10114
 29 Pd    0.00955   -0.00575   -0.09874
 30 Pd   -0.01647   -0.04835    0.03180
 31 Au   -0.05390   -0.00295   -0.01378
 32 Pd   -0.02121   -0.04801   -0.09043
 33 Au   -0.01148    0.00803   -0.05335
 34 Pd   -0.01153   -0.00284   -0.05558
 35 Au   -0.01712   -0.00532   -0.07012
 36 Pd    0.01995   -0.02454    0.03234
 37 Au    0.01941   -0.01651    0.08454
 38 Pd    0.00248   -0.04896   -0.03522
 39 Pd    0.03521   -0.00991    0.00007
 40 Pd    0.02327   -0.05531   -0.06475
 41 Pd    0.04367    0.01288   -0.01586
 42 Pd   -0.00976   -0.01742    0.09013
 43 Pd   -0.00069    0.02875    0.11131
 44 Pd    0.05135   -0.02378    0.03307
 45 Pd   -0.00699   -0.01680    0.03461
 46 Au   -0.06118    0.05757    0.02943
 47 Pd   -0.03663    0.01916   -0.01703

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294295    0.019007   10.104550    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082950    2.153636   10.080417    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602897    3.998933   10.794894    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804028    1.814850   10.833806    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273351    3.634468   11.535175    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475313    1.474820   11.551068    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947535    3.274247   12.450315    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161767    1.109363   12.473303    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707992    2.883368   13.252758    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892761    0.720648   13.264131    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382535    2.533176   14.061747    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588542    0.347265   14.060415    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.046434    2.157439   14.910732    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295148   -0.012341   14.900781    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.772825    1.807405   15.739678    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599718    4.057799   15.756763    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.529124    1.436246   16.543671    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314540    3.656872   16.558260    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.222620    1.076500   17.429910    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980787    3.280850   17.465930    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.873018    0.716879   18.194551    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664609    2.959347   18.206590    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.554620    0.348752   19.051468    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.374307    2.582922   19.053677    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.868710    4.356181    9.958295    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684588    6.618833   10.061491    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182156    8.448626   10.838544    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.412494    6.217632   10.702136    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850461    8.106134   11.558959    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053890    5.891051   11.552114    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.557274    7.746403   12.468825    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.733704    5.533614   12.441580    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292796    7.360550   13.275211    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.484827    5.125671   13.274427    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.962640    7.013641   14.095148    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.182321    4.770485   14.078911    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676560    6.643274   14.943797    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.882731    4.408523   14.947789    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373908    6.256930   15.755999    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157265    8.414970   15.732744    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089081    5.875723   16.565226    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883171    8.018054   16.554149    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786638    5.494261   17.465819    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588881    7.666338   17.441223    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470034    5.150147   18.179667    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273664    7.350888   18.175183    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.174756    4.800215   19.026424    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.960584    6.974476   18.943012    ( 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 00:17:13  -139.140991  -2.15
iter:   2 00:18:16  -144.442557  -2.02  -2.15
iter:   3 00:19:37  -138.739050  -2.38  -1.89
iter:   4 00:20:59  -137.736068  -3.20  -2.29
iter:   5 00:22:21  -137.681232  -3.71  -2.85
iter:   6 00:23:44  -137.666093c -4.13  -2.98
iter:   7 00:25:07  -137.662627c -4.61  -3.20
iter:   8 00:26:30  -137.660990c -4.68  -3.28
iter:   9 00:27:51  -137.661279c -5.08  -3.39
iter:  10 00:29:11  -137.661550c -5.28  -3.43
iter:  11 00:30:28  -137.659330c -5.35  -3.51
iter:  12 00:31:48  -137.659308c -5.91  -3.77
iter:  13 00:33:05  -137.659053c -5.97  -3.87
iter:  14 00:34:22  -137.658991c -6.05  -3.91
iter:  15 00:35:45  -137.658949c -6.36  -4.11c
iter:  16 00:37:08  -137.658893c -6.71  -4.23c
iter:  17 00:38:30  -137.658972c -6.79  -4.17c
iter:  18 00:39:45  -137.658953c -6.99  -4.32c
iter:  19 00:41:02  -137.658985c -7.26  -4.40c
iter:  20 00:42:18  -137.658979c -7.23  -4.45c
iter:  21 00:43:34  -137.658990c -7.36  -4.60c
iter:  22 00:44:52  -137.659022c -7.73c -4.70c

Converged after 22 iterations.

Dipole moment: (-156.810443, -0.952287, -0.070651) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -243.710394
Potential:      +41.987922
External:        +0.000000
XC:             +68.570584
Entropy (-ST):   -2.536665
Local:           -3.238802
--------------------------
Free energy:   -138.927354
Extrapolated:  -137.659022

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46680    1.54778
  0   355     -0.45401    1.50143
  0   356     -0.41851    1.35727
  0   357     -0.38841    1.21960

  1   354     -0.39565    1.25374
  1   355     -0.38226    1.19013
  1   356     -0.37073    1.13401
  1   357     -0.35752    1.06868


Fermi level: -0.34376

No gap

Forces in eV/Ang:
  0 Pd    0.02929   -0.03753   -0.03375
  1 Pd    0.03095    0.00017   -0.02323
  2 Pd   -0.04343    0.05781   -0.01970
  3 Pd   -0.02052    0.02738   -0.02206
  4 Pd    0.00366    0.01891   -0.01689
  5 Pd   -0.01379    0.00280   -0.00815
  6 Pd    0.01637    0.04174    0.03410
  7 Pd   -0.00640    0.03070    0.08829
  8 Pd   -0.01819    0.05863    0.01231
  9 Pd   -0.00580    0.03756    0.00405
 10 Pd   -0.02371    0.05068    0.00761
 11 Pd   -0.00370    0.03905   -0.01982
 12 Pd    0.01921    0.05995    0.06872
 13 Pd   -0.00021    0.00298    0.06212
 14 Au    0.04219    0.01697    0.00145
 15 Pd    0.03514   -0.02683   -0.02133
 16 Au   -0.01040    0.03446   -0.03713
 17 Pd   -0.00075   -0.00369   -0.03041
 18 Pd   -0.01350    0.02241    0.02455
 19 Pd   -0.00774    0.01408    0.02090
 20 Pd    0.01235    0.00943    0.00128
 21 Pd    0.03423   -0.02977   -0.00569
 22 Au   -0.01026    0.03488    0.01326
 23 Au   -0.01615    0.02185   -0.00634
 24 Au    0.01843   -0.01077    0.01912
 25 Pd    0.01282   -0.02197   -0.01433
 26 Pd   -0.00416   -0.03874   -0.00462
 27 Au   -0.00350   -0.01127   -0.04306
 28 Pd    0.01076   -0.01799   -0.00090
 29 Pd    0.03152   -0.03013   -0.04980
 30 Pd   -0.01937   -0.03406    0.05238
 31 Au   -0.02500   -0.02326    0.05824
 32 Pd   -0.02971   -0.02530   -0.03484
 33 Au   -0.03009   -0.00606   -0.03996
 34 Pd    0.01158   -0.03771   -0.04812
 35 Au   -0.01498   -0.03072   -0.03867
 36 Pd   -0.00322   -0.07102    0.02888
 37 Au    0.00861    0.00088    0.03861
 38 Pd    0.00925   -0.05085   -0.02077
 39 Pd    0.01600   -0.01529    0.00268
 40 Pd   -0.00732   -0.03117   -0.04212
 41 Pd    0.01609    0.01002   -0.04335
 42 Pd    0.01526   -0.01107   -0.00563
 43 Pd   -0.00800   -0.00873    0.03620
 44 Pd    0.01540   -0.02035    0.00054
 45 Pd    0.00543   -0.01607    0.00082
 46 Au   -0.02770    0.00703    0.00070
 47 Pd   -0.02663    0.00728    0.03492

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299680    0.016241   10.109896    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088300    2.148455   10.083818    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597602    4.004937   10.790243    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802389    1.818246   10.830503    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272020    3.636239   11.522840    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472212    1.476440   11.539497    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948672    3.280720   12.456006    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159101    1.114496   12.487991    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706354    2.888996   13.253321    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891439    0.725493   13.264600    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378735    2.538152   14.058453    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587547    0.351513   14.054796    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047316    2.163120   14.920159    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295642   -0.013067   14.909213    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.778031    1.807902   15.740802    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604982    4.054628   15.755164    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.530875    1.437459   16.540936    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317918    3.654986   16.555512    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.222763    1.078521   17.439216    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980467    3.281334   17.477325    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874348    0.716798   18.195077    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668377    2.955572   18.206618    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.550134    0.353660   19.054623    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.369752    2.587486   19.054614    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871973    4.349969    9.957860    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688439    6.617873   10.066404    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181549    8.444914   10.839229    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.414059    6.213901   10.687037    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850221    8.107317   11.549849    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056123    5.889031   11.537410    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.555093    7.743221   12.477015    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.726494    5.532309   12.448723    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288314    7.356904   13.267717    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.481088    5.126362   13.265642    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.963171    7.011517   14.087081    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.180958    4.767720   14.070180    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677049    6.637155   14.949268    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.885127    4.409009   14.955491    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375365    6.251376   15.753284    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158556    8.412007   15.732821    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089212    5.870393   16.558711    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888199    8.018182   16.548663    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789415    5.492053   17.474721    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588954    7.665262   17.454061    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472669    5.147886   18.180192    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273632    7.349887   18.175238    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.169154    4.805401   19.027956    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.955312    6.976792   18.942076    ( 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 00:46:43  -137.922110  -2.75
iter:   2 00:48:01  -139.096251  -2.80  -2.54
iter:   3 00:49:18  -137.924230  -3.09  -2.20
iter:   4 00:50:37  -137.678049  -3.95  -2.56
iter:   5 00:51:54  -137.676811c -4.51  -3.28
iter:   6 00:53:11  -137.674204c -5.00  -3.30
iter:   7 00:54:30  -137.673082c -5.09  -3.45
iter:   8 00:55:49  -137.672638c -5.38  -3.60
iter:   9 00:57:07  -137.674473c -5.60  -3.68
iter:  10 00:58:24  -137.672416c -5.77  -3.59
iter:  11 00:59:42  -137.672295c -5.90  -3.73
iter:  12 01:00:59  -137.672285c -6.09  -3.99
iter:  13 01:02:18  -137.672277c -6.59  -4.06c
iter:  14 01:03:36  -137.672134c -6.55  -4.15c
iter:  15 01:04:54  -137.672275c -6.83  -4.34c
iter:  16 01:06:12  -137.672005c -6.81  -4.24c
iter:  17 01:07:32  -137.672077c -7.20  -4.49c
iter:  18 01:08:50  -137.672047c -7.53c -4.66c

Converged after 18 iterations.

Dipole moment: (-156.979351, -0.700251, -0.067987) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -245.259978
Potential:      +43.262986
External:        +0.000000
XC:             +68.813358
Entropy (-ST):   -2.533210
Local:           -3.221809
--------------------------
Free energy:   -138.938653
Extrapolated:  -137.672047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.47057    1.54520
  0   355     -0.45724    1.49665
  0   356     -0.42410    1.36198
  0   357     -0.39156    1.21313

  1   354     -0.39993    1.25271
  1   355     -0.38598    1.18636
  1   356     -0.37528    1.13425
  1   357     -0.35952    1.05621


Fermi level: -0.34827

No gap

Forces in eV/Ang:
  0 Pd    0.01845   -0.02301   -0.01346
  1 Pd    0.00551    0.00072   -0.00189
  2 Pd   -0.02091    0.02766   -0.01505
  3 Pd   -0.00949   -0.00306   -0.00025
  4 Pd    0.00780   -0.00466   -0.01112
  5 Pd    0.00311    0.00523    0.01253
  6 Pd   -0.00125   -0.00068    0.00357
  7 Pd   -0.00172    0.01612    0.01935
  8 Pd   -0.01396    0.03120   -0.01048
  9 Pd   -0.00916    0.01108   -0.00133
 10 Pd   -0.01274    0.02685   -0.00019
 11 Pd    0.00522    0.01216   -0.01821
 12 Pd    0.03012    0.02497    0.06095
 13 Pd    0.00043   -0.00248    0.05217
 14 Au   -0.00082    0.01265    0.00619
 15 Pd    0.01872   -0.00547   -0.00983
 16 Au    0.00196    0.01021   -0.01091
 17 Pd   -0.00713    0.00465   -0.00636
 18 Pd   -0.01273    0.00818    0.01603
 19 Pd    0.01017    0.01125    0.01210
 20 Pd    0.00288    0.00909   -0.00923
 21 Pd    0.00744   -0.00614   -0.00632
 22 Au   -0.00247    0.01309   -0.00076
 23 Au    0.00103    0.00721   -0.00592
 24 Au    0.00545    0.01701    0.00989
 25 Pd   -0.00691   -0.01611   -0.00949
 26 Pd    0.00011   -0.01884    0.00507
 27 Au    0.00629   -0.00655   -0.02007
 28 Pd    0.01114   -0.01493    0.01235
 29 Pd    0.01473   -0.02596   -0.03582
 30 Pd   -0.01390   -0.00295    0.01300
 31 Au    0.00469   -0.00190    0.00242
 32 Pd   -0.00270   -0.01078   -0.01778
 33 Au   -0.00591   -0.00572   -0.02614
 34 Pd   -0.01615   -0.00516   -0.02803
 35 Au   -0.01468   -0.00341   -0.02889
 36 Pd    0.00758   -0.03043    0.03158
 37 Au   -0.00509   -0.01249    0.04411
 38 Pd    0.00040   -0.02541   -0.01286
 39 Pd    0.01333    0.00068   -0.00541
 40 Pd    0.00255    0.00225   -0.00870
 41 Pd   -0.00561   -0.00922   -0.00925
 42 Pd    0.00201   -0.00554   -0.01002
 43 Pd   -0.00736   -0.00160    0.00973
 44 Pd   -0.00376   -0.00482   -0.00726
 45 Pd    0.00201   -0.00129   -0.01262
 46 Au   -0.00727   -0.00492   -0.00533
 47 Pd   -0.00865    0.00498    0.01030

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305158    0.012660   10.114081    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091529    2.144350   10.087547    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592784    4.010717   10.785350    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800847    1.818690   10.829145    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271820    3.635870   11.512245    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471137    1.478474   11.532677    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948520    3.283408   12.459311    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156967    1.119277   12.497461    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703658    2.895038   13.251401    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889338    0.728964   13.264576    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375214    2.543339   14.055113    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587672    0.354461   14.048713    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051744    2.168034   14.933297    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296233   -0.014318   14.920529    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.779715    1.809231   15.742564    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609882    4.052661   15.753720    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.532910    1.437776   16.539729    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319621    3.654530   16.554355    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.221611    1.080088   17.447787    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982236    3.282719   17.487177    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875162    0.717612   18.193946    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670636    2.953285   18.205891    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.546842    0.357652   19.055941    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.367170    2.590898   19.054652    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.874328    4.348425    9.957848    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689656    6.615882   10.069592    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181395    8.441278   10.840814    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.416491    6.210408   10.674610    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851075    8.107036   11.544537    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058265    5.885049   11.522990    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.552538    7.742089   12.482462    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.723013    5.532199   12.451589    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285907    7.353542   13.260938    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.479070    5.126680   13.256404    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960313    7.011109   14.078979    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.178571    4.766998   14.060773    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678772    6.631725   14.956783    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.885678    4.407348   14.966031    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376216    6.246019   15.750212    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160692    8.410712   15.731830    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090051    5.868277   16.554681    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890508    8.016487   16.545523    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791026    5.490040   17.480682    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588181    7.664903   17.463757    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473261    5.146467   18.179482    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273602    7.349866   18.173214    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.165194    4.808327   19.028192    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.951337    6.979003   18.940869    ( 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 01:10:44  -137.872934  -2.86
iter:   2 01:12:03  -138.107686  -3.03  -2.59
iter:   3 01:13:22  -138.092937c -3.30  -2.47
iter:   4 01:14:40  -137.680296  -3.93  -2.43
iter:   5 01:15:57  -137.679170  -4.76  -3.38
iter:   6 01:17:16  -137.677622c -5.13  -3.42
iter:   7 01:18:30  -137.676942c -5.14  -3.55
iter:   8 01:19:34  -137.676671c -5.67  -3.71
iter:   9 01:20:32  -137.676581c -5.79  -3.82
iter:  10 01:21:32  -137.677802c -5.86  -3.93
iter:  11 01:22:30  -137.676703c -6.25  -3.75
iter:  12 01:23:29  -137.676656c -6.59  -4.06c
iter:  13 01:24:28  -137.676681c -6.62  -4.15c
iter:  14 01:25:27  -137.676532c -6.72  -4.30c
iter:  15 01:26:42  -137.676510c -7.02  -4.53c
iter:  16 01:28:01  -137.676559c -7.33  -4.67c
iter:  17 01:29:22  -137.676473c -7.47c -4.57c

Converged after 17 iterations.

Dipole moment: (-156.904420, -0.411131, -0.066624) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -246.067796
Potential:      +43.919779
External:        +0.000000
XC:             +68.965764
Entropy (-ST):   -2.530857
Local:           -3.228791
--------------------------
Free energy:   -138.941901
Extrapolated:  -137.676473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.47340    1.54363
  0   355     -0.45956    1.49308
  0   356     -0.42850    1.36687
  0   357     -0.39386    1.20852

  1   354     -0.40332    1.25329
  1   355     -0.38872    1.18381
  1   356     -0.37847    1.13384
  1   357     -0.36098    1.04717


Fermi level: -0.35154

No gap

Forces in eV/Ang:
  0 Pd    0.00338   -0.01421    0.00297
  1 Pd   -0.00118    0.00471    0.00126
  2 Pd    0.00303   -0.00663   -0.01262
  3 Pd   -0.00081   -0.00871    0.00921
  4 Pd    0.00078   -0.00956   -0.00079
  5 Pd    0.00810    0.00531    0.02461
  6 Pd   -0.00342   -0.01365   -0.00012
  7 Pd    0.00034   -0.00731    0.00854
  8 Pd   -0.01219    0.00512   -0.00644
  9 Pd   -0.00646   -0.00060    0.00460
 10 Pd    0.01051   -0.00262    0.01315
 11 Pd   -0.00054    0.00022    0.01226
 12 Pd   -0.00614    0.00115    0.01849
 13 Pd    0.01040    0.00180    0.00606
 14 Au    0.01383   -0.01037   -0.00507
 15 Pd    0.00163   -0.00109   -0.01001
 16 Au   -0.00969   -0.00046   -0.00504
 17 Pd   -0.00260    0.01192   -0.00110
 18 Pd   -0.00229    0.00207    0.00972
 19 Pd    0.00052    0.00904    0.01340
 20 Pd   -0.00443    0.00376   -0.00660
 21 Pd    0.00039    0.00658   -0.00006
 22 Au    0.00411   -0.00337   -0.00683
 23 Au    0.01057   -0.00491    0.00186
 24 Au   -0.00892    0.01519   -0.00483
 25 Pd   -0.00859   -0.00143   -0.01579
 26 Pd    0.00609   -0.00689    0.00599
 27 Au    0.00433   -0.00247   -0.00292
 28 Pd    0.00431   -0.00857    0.02119
 29 Pd    0.00504   -0.01571   -0.01243
 30 Pd    0.00666    0.01409   -0.00089
 31 Au    0.00598    0.00488    0.01254
 32 Pd   -0.00453    0.01160    0.00406
 33 Au    0.00103    0.00459   -0.00597
 34 Pd   -0.00292   -0.00241   -0.00295
 35 Au    0.00524   -0.00228    0.00032
 36 Pd   -0.00289   -0.00286    0.00256
 37 Au   -0.01303    0.01142   -0.00424
 38 Pd    0.00463   -0.00051   -0.00770
 39 Pd    0.00020    0.00276   -0.00949
 40 Pd   -0.00677    0.01460    0.00501
 41 Pd   -0.01311   -0.00412   -0.00289
 42 Pd   -0.00378    0.00530   -0.00837
 43 Pd   -0.00474   -0.00283   -0.00685
 44 Pd   -0.00793    0.00583   -0.00737
 45 Pd    0.00036    0.00124   -0.01928
 46 Au    0.00725   -0.00797   -0.00864
 47 Pd    0.00405    0.00105    0.00041

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    29.203    29.203   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    130.688   130.688   1.2% |
Hamiltonian:                                22.335     0.133   0.0% |
 Atomic:                                     6.651     5.338   0.0% |
  XC Correction:                             1.313     1.313   0.0% |
 Calculate atomic Hamiltonians:             10.374    10.374   0.1% |
 Communicate:                                0.055     0.055   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 5.060     5.060   0.0% |
LCAO initialization:                       133.107     0.401   0.0% |
 LCAO eigensolver:                           6.685     0.003   0.0% |
  Calculate projections:                     0.059     0.059   0.0% |
  DenseAtomicCorrection:                     0.046     0.046   0.0% |
  Distribute overlap matrix:                 0.018     0.018   0.0% |
  Orbital Layouts:                           0.599     0.599   0.0% |
  Potential matrix:                          5.895     5.895   0.1% |
  Sum over cells:                            0.065     0.065   0.0% |
 LCAO to grid:                             124.488   124.488   1.1% |
 Set positions (LCAO WFS):                   1.533     0.343   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.852     0.852   0.0% |
  ST tci:                                    0.270     0.270   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                1.197     1.197   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               10487.117   707.786   6.5% |--|
 Davidson:                                8498.291  1610.860  14.8% |-----|
  Apply H:                                 850.828   833.992   7.7% |--|
   HMM T:                                   16.836    16.836   0.2% |
  Subspace diag:                          1447.324     0.043   0.0% |
   calc_h_matrix:                         1074.924   234.557   2.2% ||
    Apply H:                               840.367   822.725   7.6% |--|
     HMM T:                                 17.642    17.642   0.2% |
   diagonalize:                             23.138    23.138   0.2% |
   rotate_psi:                             349.220   349.220   3.2% ||
  calc. matrices:                         3097.937  1364.975  12.6% |----|
   Apply H:                               1732.962  1697.560  15.6% |-----|
    HMM T:                                  35.402    35.402   0.3% |
  diagonalize:                             887.013   887.013   8.2% |--|
  rotate_psi:                              604.328   604.328   5.6% |-|
 Density:                                  809.441     0.009   0.0% |
  Atomic density matrices:                   2.099     2.099   0.0% |
  Mix:                                     330.904   330.904   3.0% ||
  Multipole moments:                         0.111     0.111   0.0% |
  Pseudo density:                          476.319   476.310   4.4% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              442.405     2.709   0.0% |
  Atomic:                                   63.124    33.749   0.3% |
   XC Correction:                           29.375    29.375   0.3% |
  Calculate atomic Hamiltonians:           265.531   265.531   2.4% ||
  Communicate:                               0.804     0.804   0.0% |
  Poisson:                                   1.232     1.232   0.0% |
  XC 3D grid:                              109.005   109.005   1.0% |
 Orthonormalize:                            29.194     0.003   0.0% |
  calc_s_matrix:                             4.734     4.734   0.0% |
  inverse-cholesky:                          0.390     0.390   0.0% |
  projections:                              16.781    16.781   0.2% |
  rotate_psi_s:                              7.286     7.286   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      48.330    48.330   0.4% |
-------------------------------------------------------------------
Total:                                             10852.020 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 01:29:47 2023
