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

User:   lacmarco@node422.cluster
Date:   Thu Mar 23 00:32:07 2023
Arch:   x86_64
Pid:    30209
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: 224.44 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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 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 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 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 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     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 00:36:08  -178.390906
iter:   2 00:37:37  -167.317259  -1.27  -1.20
iter:   3 00:39:06  -168.708574  -1.56  -1.26
iter:   4 00:40:36  -175.062891  -1.14  -1.26
iter:   5 00:42:06  -155.509382  -0.71  -1.28
iter:   6 00:43:37  -147.732994  -1.50  -1.62
iter:   7 00:45:08  -140.423540  -1.79  -1.77
iter:   8 00:46:40  -138.791707  -2.18  -1.82
iter:   9 00:48:12  -138.836025  -2.20  -1.92
iter:  10 00:49:44  -138.144954  -2.58  -2.02
iter:  11 00:51:16  -137.811093  -2.96  -2.11
iter:  12 00:52:49  -137.606958  -2.86  -2.18
iter:  13 00:54:22  -137.496488c -3.02  -2.26
iter:  14 00:55:56  -137.488679c -3.28  -2.33
iter:  15 00:57:30  -137.412819c -3.44  -2.42
iter:  16 00:59:04  -137.493124c -3.44  -2.51
iter:  17 01:00:38  -137.406838c -3.97  -2.52
iter:  18 01:02:12  -137.381551c -4.01  -2.64
iter:  19 01:03:46  -137.374595c -4.12  -2.80
iter:  20 01:05:20  -137.371708c -4.21  -2.92
iter:  21 01:06:54  -137.370826c -4.67  -3.03
iter:  22 01:08:28  -137.368083c -5.03  -3.08
iter:  23 01:10:04  -137.366474c -4.71  -3.16
iter:  24 01:11:38  -137.365561c -4.88  -3.26
iter:  25 01:13:12  -137.367293c -5.39  -3.31
iter:  26 01:14:46  -137.364482c -5.59  -3.28
iter:  27 01:16:19  -137.364125c -5.10  -3.44
iter:  28 01:17:55  -137.364087c -5.82  -3.66
iter:  29 01:19:31  -137.363901c -5.79  -3.79
iter:  30 01:21:08  -137.363858c -5.96  -3.96
iter:  31 01:22:44  -137.363816c -6.51  -4.15c
iter:  32 01:24:20  -137.363964c -7.18  -4.25c
iter:  33 01:25:56  -137.363793c -7.00  -4.20c
iter:  34 01:27:31  -137.363810c -7.09  -4.43c
iter:  35 01:29:07  -137.363792c -7.43c -4.66c

Converged after 35 iterations.

Dipole moment: (-155.963245, 1.887394, 0.000380) |e|*Ang

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

Kinetic:       -231.663714
Potential:      +32.577139
External:        +0.000000
XC:             +66.185950
Entropy (-ST):   -2.504563
Local:           -3.210886
--------------------------
Free energy:   -138.616074
Extrapolated:  -137.363792

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40646    1.53874
  0   355     -0.38448    1.45617
  0   356     -0.36062    1.35674
  0   357     -0.33611    1.24552

  1   354     -0.33192    1.22570
  1   355     -0.31875    1.16236
  1   356     -0.30735    1.10644
  1   357     -0.28921    1.01612


Fermi level: -0.28599

No gap

Forces in eV/Ang:
  0 Pd    0.16974    0.09637    0.28065
  1 Pd   -0.05951   -0.04616    0.45464
  2 Au    0.27929   -0.18454   -0.38301
  3 Au   -0.02574   -0.21213   -0.36389
  4 Pd    0.15894    0.04635   -0.31298
  5 Pd    0.05800    0.03447   -0.33335
  6 Pd   -0.19376    0.13807    0.06814
  7 Pd    0.13901    0.09301   -0.16726
  8 Pd   -0.12428   -0.03449    0.29470
  9 Pd   -0.02703   -0.10981    0.18253
 10 Au    0.09001    0.10288   -0.15285
 11 Pd   -0.21900   -0.06653   -0.13339
 12 Pd    0.19833   -0.04122   -0.06092
 13 Pd    0.23848   -0.17053    0.00220
 14 Pd   -0.28798    0.21378   -0.13611
 15 Pd   -0.29302    0.22417   -0.14628
 16 Au    0.11917    0.01409    0.32016
 17 Pd    0.16642   -0.22885   -0.05919
 18 Pd    0.16548    0.03349    0.23621
 19 Pd    0.19589   -0.28448    0.19972
 20 Pd   -0.03186    0.15429   -0.02152
 21 Pd   -0.13208   -0.00553   -0.02867
 22 Pd   -0.08959    0.07139   -0.18807
 23 Pd    0.00227   -0.05291   -0.22508
 24 Pd   -0.16031    0.02180    0.32962
 25 Au   -0.12985    0.06886   -0.27529
 26 Pd   -0.08424   -0.07355    0.14385
 27 Pd    0.33389   -0.00478    0.03782
 28 Pd   -0.24689   -0.00245   -0.19711
 29 Pd   -0.09393    0.01646   -0.18110
 30 Au    0.03615    0.19116    0.13401
 31 Pd   -0.40140   -0.04000    0.24414
 32 Pd    0.20505   -0.05862    0.06415
 33 Pd    0.14754    0.02063    0.21740
 34 Pd   -0.02694    0.01239   -0.23600
 35 Pd    0.06256    0.09343   -0.09497
 36 Pd    0.06991   -0.17082   -0.05896
 37 Pd    0.10395   -0.12498   -0.20413
 38 Pd   -0.22718    0.11639   -0.41882
 39 Pd   -0.22094    0.31105   -0.31877
 40 Au    0.24462   -0.23939   -0.27638
 41 Au    0.09301   -0.03007    0.09889
 42 Pd    0.17179   -0.17490    0.26450
 43 Pd    0.06547   -0.04956    0.27275
 44 Au   -0.47143   -0.01275    0.36066
 45 Au   -0.23485    0.57157    0.47972
 46 Au    0.15224   -0.29688    0.37433
 47 Pd    0.11429    0.07026   -0.07215

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297860    0.009637   10.028065    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070121    2.194029   10.045464    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.616036    4.012395   10.781085    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.790347    1.810991   10.782997    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.296780    3.669043   11.607476    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491500    1.469210   11.605438    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954289    3.311774   12.464973    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.192380    1.108624   12.441434    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678086    2.928078   13.307017    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892624    0.721901   13.295800    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.392294    2.575374   14.081648    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566207    0.359788   14.083594    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.095905    2.194523   14.910228    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304734   -0.017053   14.916540    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.764122    1.853582   15.722096    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558805    4.053266   15.721078    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.497616    1.467172   16.587109    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297528    3.641523   16.549174    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195027    1.102671   17.398101    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993254    3.269520   17.394451    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892142    0.748311   18.191715    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677306    2.930973   18.190999    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579147    0.373580   18.994446    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383520    2.559795   18.990745    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855227    4.399470   10.032962    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.653460    6.602821    9.972471    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170055    8.420784   10.833771    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.416682    6.229016   10.823169    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.846570    8.061453   11.619062    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066679    5.864699   11.620663    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.567652    7.714373   12.471561    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.728712    5.492612   12.482573    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.301391    7.322955   13.283962    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500454    5.132234   13.299287    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970971    6.963615   14.073333    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184735    4.773074   14.087436    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673435    6.578853   14.910424    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.881653    4.384792   14.895907    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.360575    6.241133   15.693824    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.156385    8.459244   15.703829    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.100534    5.839114   16.527455    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.880559    8.058692   16.564982    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786030    5.479123   17.400930    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570584    7.690302   17.401755    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.438557    5.128896   18.229932    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.257401    7.385974   18.241838    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.193703    4.734042   19.050686    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.985095    6.969401   19.006037    ( 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 01:31:27  -143.717491  -1.45
iter:   2 01:33:01  -168.141132  -1.37  -1.86
iter:   3 01:34:38  -140.114080  -1.94  -1.54
iter:   4 01:36:16  -138.087824  -2.36  -2.11
iter:   5 01:37:53  -137.891582  -3.19  -2.39
iter:   6 01:39:30  -137.887331c -3.19  -2.47
iter:   7 01:41:08  -137.719374c -3.65  -2.48
iter:   8 01:42:45  -137.672010c -3.44  -2.68
iter:   9 01:44:22  -137.663094c -4.00  -2.89
iter:  10 01:45:57  -137.665458c -4.50  -3.00
iter:  11 01:47:34  -137.657379c -4.86  -3.01
iter:  12 01:49:13  -137.659233c -4.65  -3.12
iter:  13 01:50:51  -137.659032c -4.64  -3.22
iter:  14 01:52:29  -137.656464c -5.20  -3.27
iter:  15 01:54:08  -137.656029c -5.40  -3.51
iter:  16 01:55:46  -137.655728c -5.17  -3.61
iter:  17 01:57:23  -137.655292c -5.75  -3.75
iter:  18 01:59:00  -137.655357c -6.00  -3.79
iter:  19 02:00:38  -137.654868c -6.10  -3.85
iter:  20 02:02:16  -137.655011c -6.25  -3.94
iter:  21 02:03:55  -137.654703c -6.42  -4.01c
iter:  22 02:05:35  -137.654696c -6.79  -4.23c
iter:  23 02:07:15  -137.654637c -6.96  -4.27c
iter:  24 02:08:55  -137.654715c -7.17  -4.32c
iter:  25 02:10:33  -137.654718c -6.99  -4.36c
iter:  26 02:12:11  -137.654864c -7.25  -4.53c
iter:  27 02:13:51  -137.654786c -7.34  -4.42c
iter:  28 02:15:29  -137.654795c -7.82c -4.78c

Converged after 28 iterations.

Dipole moment: (-150.221138, 2.550442, -0.001205) |e|*Ang

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

Kinetic:       -242.390583
Potential:      +41.575810
External:        +0.000000
XC:             +67.640788
Entropy (-ST):   -2.506208
Local:           -3.227706
--------------------------
Free energy:   -138.907899
Extrapolated:  -137.654795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41141    1.51860
  0   355     -0.39183    1.44343
  0   356     -0.36824    1.34397
  0   357     -0.34266    1.22666

  1   354     -0.34094    1.21851
  1   355     -0.33134    1.17232
  1   356     -0.31577    1.09590
  1   357     -0.30206    1.02766


Fermi level: -0.29653

No gap

Forces in eV/Ang:
  0 Pd    0.09293   -0.01700    0.14518
  1 Pd   -0.00543   -0.01386    0.20698
  2 Au    0.04271    0.02648   -0.09888
  3 Au    0.01704   -0.03329   -0.10124
  4 Pd    0.02342    0.06556   -0.19791
  5 Pd   -0.03262    0.04273   -0.16698
  6 Pd   -0.01576   -0.01932    0.03375
  7 Pd    0.03925    0.04863    0.07597
  8 Pd   -0.00510   -0.04969   -0.15233
  9 Pd    0.02183    0.03325   -0.08474
 10 Au    0.01058   -0.10709   -0.03782
 11 Pd   -0.01493    0.03632    0.02886
 12 Pd   -0.04254    0.06342   -0.05114
 13 Pd   -0.05338    0.10113    0.03442
 14 Pd    0.04137   -0.01184    0.02831
 15 Pd    0.00367   -0.00949    0.05032
 16 Au    0.01693    0.00705   -0.19954
 17 Pd    0.04015    0.06407    0.01720
 18 Pd    0.06815    0.06792    0.12617
 19 Pd    0.04788   -0.04770    0.15593
 20 Pd    0.03814    0.02177   -0.03751
 21 Pd   -0.06280   -0.04479   -0.01162
 22 Pd   -0.09148    0.05048   -0.01197
 23 Pd    0.00792    0.03226   -0.06235
 24 Pd   -0.03758   -0.00279    0.25824
 25 Au    0.00301   -0.00684    0.05181
 26 Pd   -0.02120   -0.05273    0.07303
 27 Pd    0.02315   -0.00656    0.04283
 28 Pd   -0.05744   -0.02664   -0.17656
 29 Pd   -0.06314    0.02001   -0.18097
 30 Au   -0.05902   -0.04604   -0.04866
 31 Pd    0.02458    0.01062   -0.07406
 32 Pd    0.06182   -0.02087   -0.05727
 33 Pd   -0.01255   -0.01958   -0.17506
 34 Pd    0.01768    0.03816   -0.02164
 35 Pd    0.03615   -0.00061   -0.05876
 36 Pd   -0.09659    0.03775    0.01515
 37 Pd   -0.04049   -0.00369   -0.00873
 38 Pd    0.05902   -0.00996    0.17155
 39 Pd    0.01659   -0.05108    0.06573
 40 Au   -0.09815   -0.00147    0.10153
 41 Au   -0.02501   -0.02604   -0.11997
 42 Pd   -0.04651   -0.05188    0.14894
 43 Pd    0.03116   -0.03725    0.14348
 44 Au    0.10622    0.02645    0.16255
 45 Au    0.02708   -0.06976    0.14893
 46 Au    0.00871   -0.00271   -0.01722
 47 Pd   -0.04292   -0.00391   -0.12760

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310438    0.009375   10.047963    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068592    2.191819   10.074706    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.625039    4.012250   10.764461    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.791742    1.804063   10.766429    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.301810    3.676741   11.581465    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488967    1.474296   11.582383    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949515    3.311935   12.469645    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.198770    1.115273   12.446817    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675555    2.922253   13.295572    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894507    0.723670   13.289731    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.394857    2.565658   14.075188    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.561116    0.362577   14.084521    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.094566    2.200592   14.903826    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302888   -0.009053   14.920228    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763901    1.855748   15.722920    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.554503    4.055848   15.724075    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.501321    1.468146   16.571062    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304453    3.644657   16.550052    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204908    1.110414   17.415270    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001470    3.259904   17.414195    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895679    0.753091   18.187389    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668527    2.926132   18.189307    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568007    0.380080   18.990165    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384397    2.562371   18.980525    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.848673    4.399523   10.065640    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.651700    6.603198    9.973560    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166457    8.414011   10.843823    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.424484    6.228243   10.828319    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.836522    8.058588   11.597171    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058475    5.867086   11.598561    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.561968    7.712549   12.468543    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.724893    5.493099   12.478624    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.311233    7.319802   13.278912    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501484    5.130487   13.284193    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972415    6.967862   14.067259    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189572    4.774505   14.079681    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664306    6.580124   14.911088    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879021    4.382400   14.891712    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.363201    6.241940   15.705322    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.154608    8.458803   15.705701    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.094036    5.835125   16.533803    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.879394    8.055448   16.553835    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783845    5.470817   17.420968    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574939    7.685556   17.421346    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.442280    5.131498   18.252954    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.256514    7.387723   18.265321    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.197065    4.729001   19.054851    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.982371    6.970111   18.991343    ( 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 02:17:54  -139.975608  -2.15
iter:   2 02:19:34  -153.656913  -1.70  -2.08
iter:   3 02:21:12  -139.200775  -2.21  -1.70
iter:   4 02:22:51  -137.856973  -2.80  -2.25
iter:   5 02:24:30  -137.753742  -3.46  -2.76
iter:   6 02:26:09  -137.747695c -3.97  -2.93
iter:   7 02:27:48  -137.732527c -4.55  -3.03
iter:   8 02:29:27  -137.727916c -4.56  -3.14
iter:   9 02:31:06  -137.725849c -4.83  -3.29
iter:  10 02:32:45  -137.725127c -5.29  -3.42
iter:  11 02:34:24  -137.724619c -5.33  -3.52
iter:  12 02:36:02  -137.729650c -5.45  -3.66
iter:  13 02:37:41  -137.724784c -5.49  -3.41
iter:  14 02:39:20  -137.724632c -6.11  -3.76
iter:  15 02:41:00  -137.724444c -5.98  -3.86
iter:  16 02:42:39  -137.724310c -6.25  -4.06c
iter:  17 02:44:15  -137.724257c -6.66  -4.20c
iter:  18 02:45:52  -137.724128c -6.76  -4.28c
iter:  19 02:47:28  -137.724241c -6.94  -4.35c
iter:  20 02:49:04  -137.724098c -7.27  -4.30c
iter:  21 02:50:41  -137.724105c -7.47c -4.49c

Converged after 21 iterations.

Dipole moment: (-150.938877, 2.218823, -0.001362) |e|*Ang

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

Kinetic:       -244.139310
Potential:      +42.927294
External:        +0.000000
XC:             +67.966424
Entropy (-ST):   -2.495902
Local:           -3.230562
--------------------------
Free energy:   -138.972057
Extrapolated:  -137.724105

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41734    1.51925
  0   355     -0.39569    1.43583
  0   356     -0.37221    1.33607
  0   357     -0.34638    1.21701

  1   354     -0.34652    1.21766
  1   355     -0.33662    1.17007
  1   356     -0.31775    1.07721
  1   357     -0.30657    1.02146


Fermi level: -0.30228

No gap

Forces in eV/Ang:
  0 Pd    0.05515   -0.03241    0.06769
  1 Pd    0.01939   -0.01643    0.05479
  2 Au   -0.01136    0.03205   -0.08259
  3 Au    0.01913    0.00208   -0.06866
  4 Pd   -0.02056    0.02102   -0.07843
  5 Pd   -0.00173   -0.00015   -0.07211
  6 Pd    0.02745   -0.00780    0.05689
  7 Pd   -0.04911   -0.02372    0.12395
  8 Pd    0.02920   -0.00020   -0.12674
  9 Pd    0.02348    0.03248   -0.05029
 10 Au   -0.02662    0.03565   -0.09122
 11 Pd    0.01490    0.01749   -0.07442
 12 Pd   -0.01744    0.02743    0.04476
 13 Pd   -0.01870   -0.00851    0.02419
 14 Pd    0.02662   -0.01556   -0.00964
 15 Pd    0.05329    0.00722    0.02054
 16 Au    0.00973   -0.01610   -0.06315
 17 Pd   -0.00522    0.03980   -0.02069
 18 Pd    0.01351    0.01297    0.05519
 19 Pd   -0.01671    0.03690    0.06615
 20 Pd    0.02237   -0.05371   -0.01296
 21 Pd    0.04904   -0.01200    0.00150
 22 Pd   -0.04426    0.03809   -0.05437
 23 Pd   -0.02829   -0.00083   -0.04923
 24 Pd   -0.00385   -0.01945    0.11490
 25 Au    0.02912   -0.01298    0.04024
 26 Pd    0.00690   -0.00622    0.00611
 27 Pd   -0.05574    0.00478   -0.01969
 28 Pd    0.00443   -0.01751   -0.09137
 29 Pd   -0.00384    0.00463   -0.08908
 30 Au   -0.04676    0.00653    0.02883
 31 Pd    0.04981    0.02062   -0.02152
 32 Pd   -0.04272   -0.00089    0.03396
 33 Pd   -0.01194   -0.03220   -0.04744
 34 Pd   -0.00788   -0.00574   -0.01862
 35 Pd   -0.02904    0.00649   -0.03472
 36 Pd   -0.00127    0.01266    0.02766
 37 Pd   -0.02730    0.03019    0.05680
 38 Pd    0.00233   -0.00758    0.09076
 39 Pd    0.00165   -0.04417    0.06605
 40 Au   -0.03358    0.00157    0.03273
 41 Au    0.00962   -0.02591   -0.04883
 42 Pd   -0.02996   -0.01171    0.06615
 43 Pd   -0.02066    0.01724    0.07089
 44 Au    0.06292   -0.00949    0.09036
 45 Au    0.03318   -0.04610    0.09345
 46 Au    0.01349    0.00586   -0.00997
 47 Pd   -0.02828    0.00995   -0.07238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.325007    0.005107   10.068045    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070559    2.188040   10.097584    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.628975    4.015477   10.742152    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.794980    1.800012   10.746516    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.301796    3.683098   11.557315    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488397    1.476321   11.560030    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950366    3.312087   12.480842    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.194526    1.114675   12.466557    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678107    2.919924   13.274570    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898584    0.728331   13.281512    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.392392    2.568984   14.057163    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.559640    0.365635   14.071824    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.093272    2.206568   14.908132    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301612   -0.009333   14.925306    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765253    1.856083   15.720371    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558630    4.060014   15.726918    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.505251    1.466074   16.558770    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307568    3.649787   16.546520    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211965    1.115394   17.432035    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003495    3.259736   17.433204    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900093    0.747725   18.183680    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672021    2.922553   18.188697    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556410    0.388962   18.978344    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380256    2.562601   18.967153    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.844313    4.396686   10.097949    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.654447    6.601941    9.977622    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.165519    8.410037   10.849564    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.421545    6.228690   10.827319    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.831454    8.054837   11.573487    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054197    5.868779   11.575321    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.553028    7.714800   12.473356    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.727593    5.496128   12.476246    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.309796    7.318035   13.283175    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501369    5.125022   13.273710    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971402    6.968511   14.060005    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187230    4.776908   14.070678    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661694    6.580905   14.915104    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874829    4.385148   14.897284    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.362270    6.242137   15.719479    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.152143    8.454685   15.713676    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.088903    5.831724   16.538448    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.881411    8.049981   16.543326    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780037    5.464487   17.440700    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573784    7.686194   17.441753    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.448919    5.130759   18.278433    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.259185    7.386545   18.292588    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.201790    4.725369   19.058285    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.978093    6.972595   18.974281    ( 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 02:53:03  -139.004616  -2.23
iter:   2 02:54:40  -145.232737  -2.01  -2.19
iter:   3 02:56:18  -138.546038  -2.45  -1.87
iter:   4 02:57:55  -137.830045  -3.15  -2.36
iter:   5 02:59:32  -137.781219  -3.73  -2.88
iter:   6 03:01:09  -137.771641c -4.15  -3.03
iter:   7 03:02:47  -137.768341c -4.74  -3.20
iter:   8 03:04:24  -137.766747c -4.73  -3.27
iter:   9 03:06:01  -137.765708c -5.16  -3.39
iter:  10 03:07:39  -137.766965c -5.27  -3.50
iter:  11 03:09:16  -137.764959c -5.52  -3.53
iter:  12 03:10:54  -137.764797c -5.68  -3.73
iter:  13 03:12:31  -137.764888c -6.09  -3.84
iter:  14 03:14:09  -137.764720c -6.15  -3.94
iter:  15 03:15:47  -137.764813c -6.13  -3.98
iter:  16 03:17:25  -137.764684c -6.57  -4.15c
iter:  17 03:19:02  -137.764850c -6.74  -4.20c
iter:  18 03:20:39  -137.764593c -6.91  -4.11c
iter:  19 03:22:17  -137.764547c -7.04  -4.35c
iter:  20 03:23:55  -137.764527c -7.29  -4.46c
iter:  21 03:25:34  -137.764551c -7.47c -4.57c

Converged after 21 iterations.

Dipole moment: (-151.829413, 2.334328, -0.000106) |e|*Ang

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

Kinetic:       -245.915028
Potential:      +44.365939
External:        +0.000000
XC:             +68.241346
Entropy (-ST):   -2.484062
Local:           -3.214777
--------------------------
Free energy:   -139.006582
Extrapolated:  -137.764551

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42405    1.51736
  0   355     -0.40053    1.42611
  0   356     -0.37771    1.32840
  0   357     -0.35241    1.21132

  1   354     -0.35366    1.21729
  1   355     -0.34196    1.16086
  1   356     -0.32047    1.05477
  1   357     -0.31165    1.01075


Fermi level: -0.30950

No gap

Forces in eV/Ang:
  0 Pd    0.01734   -0.01923    0.00429
  1 Pd    0.02190   -0.02781   -0.00301
  2 Au   -0.02414   -0.00330   -0.05523
  3 Au    0.02557    0.00542   -0.03645
  4 Pd   -0.01290   -0.00826   -0.01457
  5 Pd    0.00477   -0.00420   -0.04655
  6 Pd    0.01298   -0.01243    0.06663
  7 Pd   -0.01945   -0.02739    0.07264
  8 Pd    0.00282    0.04432   -0.04454
  9 Pd   -0.00359    0.00270   -0.00355
 10 Au   -0.02878    0.03869   -0.01255
 11 Pd    0.00130    0.01346   -0.05336
 12 Pd   -0.00991   -0.01309    0.07508
 13 Pd   -0.00949   -0.01311    0.05453
 14 Pd    0.01919    0.00743   -0.03442
 15 Pd    0.02946    0.00020   -0.00025
 16 Au    0.01628   -0.00669   -0.06650
 17 Pd   -0.03824   -0.00419   -0.03495
 18 Pd   -0.01282   -0.02868    0.00254
 19 Pd   -0.00594    0.01887    0.00841
 20 Pd   -0.00662   -0.02303   -0.01536
 21 Pd    0.04370    0.01840   -0.02009
 22 Pd   -0.00387    0.00637   -0.02971
 23 Pd   -0.01203   -0.01712   -0.01019
 24 Pd    0.01927   -0.03140   -0.02681
 25 Au    0.02919    0.00027    0.00263
 26 Pd    0.01556    0.02130   -0.00144
 27 Pd   -0.05199    0.01533   -0.01918
 28 Pd    0.01875   -0.00165   -0.03130
 29 Pd   -0.00754    0.00687    0.01205
 30 Au   -0.01314   -0.01202    0.03886
 31 Pd    0.03830    0.01459    0.05665
 32 Pd   -0.05037   -0.00022    0.03891
 33 Pd   -0.03095    0.02400    0.00994
 34 Pd   -0.02150   -0.00706   -0.02690
 35 Pd   -0.03165    0.02433   -0.00830
 36 Pd    0.03212   -0.01648    0.02986
 37 Pd    0.03420    0.01772    0.04188
 38 Pd   -0.02569   -0.00227    0.05101
 39 Pd   -0.00070   -0.01661    0.02300
 40 Au   -0.01269    0.01808   -0.03806
 41 Au    0.02432   -0.00641   -0.05921
 42 Pd    0.03683    0.00095    0.00638
 43 Pd    0.00230    0.00052    0.02791
 44 Au    0.00194    0.01880    0.00748
 45 Au   -0.02665   -0.01988    0.02465
 46 Au    0.00418   -0.00379    0.01212
 47 Pd    0.00702    0.00803    0.01139

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.333524    0.001357   10.077565    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.073783    2.182816   10.108552    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.628442    4.015731   10.725538    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.799565    1.798349   10.733139    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.300988    3.684999   11.544246    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488514    1.477169   11.543547    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951427    3.310554   12.493800    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.191902    1.111951   12.482576    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678662    2.924362   13.261134    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899482    0.730167   13.277936    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.388288    2.573615   14.049416    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.558406    0.368718   14.061175    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091488    2.207367   14.918444    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299834   -0.009982   14.934753    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767994    1.857709   15.715015    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562833    4.061756   15.728042    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509243    1.464777   16.543908    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304453    3.650947   16.540893    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213883    1.114129   17.439936    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004749    3.260451   17.442915    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900941    0.744050   18.179840    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677368    2.923294   18.185477    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550833    0.393360   18.970252    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377648    2.560713   18.960291    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.844563    4.391651   10.108672    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.658789    6.601755    9.979053    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166731    8.410696   10.852699    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.415195    6.230775   10.825318    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.830794    8.053123   11.559030    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.050570    5.870587   11.566894    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.547903    7.713591   12.479556    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.732626    5.498990   12.482877    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.304319    7.316959   13.288842    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497382    5.126564   13.269883    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968410    6.968441   14.053185    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183129    4.781191   14.065756    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663907    6.578948   14.920337    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878021    4.387817   14.903657    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.358780    6.242100   15.731885    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.150927    8.451460   15.719045    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.084876    5.832443   16.535348    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.885153    8.047071   16.530603    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783816    5.461397   17.450424    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574569    7.685603   17.454536    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.451247    5.133563   18.290419    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.255932    7.384218   18.307569    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.204305    4.722812   19.061837    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.977533    6.974530   18.968744    ( 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 03:27:54  -137.895382  -2.67
iter:   2 03:29:30  -138.105780  -3.17  -2.70
iter:   3 03:31:05  -137.932749c -3.47  -2.53
iter:   4 03:32:40  -137.786204c -4.11  -2.65
iter:   5 03:34:15  -137.782892c -4.61  -3.26
iter:   6 03:35:49  -137.781323c -4.75  -3.35
iter:   7 03:37:23  -137.780794c -5.09  -3.49
iter:   8 03:38:57  -137.780706c -5.49  -3.58
iter:   9 03:40:31  -137.780820c -5.46  -3.67
iter:  10 03:42:06  -137.780198c -5.74  -3.78
iter:  11 03:43:40  -137.780355c -6.10  -3.86
iter:  12 03:45:15  -137.780161c -6.35  -4.01c
iter:  13 03:46:38  -137.780088c -6.46  -4.12c
iter:  14 03:47:55  -137.780025c -6.56  -4.25c
iter:  15 03:49:14  -137.780022c -6.83  -4.42c
iter:  16 03:50:33  -137.779909c -7.03  -4.44c
iter:  17 03:51:51  -137.779998c -7.31  -4.43c
iter:  18 03:53:10  -137.779946c -7.58c -4.62c

Converged after 18 iterations.

Dipole moment: (-151.682099, 2.394916, 0.000994) |e|*Ang

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

Kinetic:       -246.887558
Potential:      +45.144408
External:        +0.000000
XC:             +68.418962
Entropy (-ST):   -2.477731
Local:           -3.216892
--------------------------
Free energy:   -139.018811
Extrapolated:  -137.779946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42854    1.51554
  0   355     -0.40436    1.42133
  0   356     -0.38202    1.32535
  0   357     -0.35778    1.21311

  1   354     -0.35825    1.21535
  1   355     -0.34632    1.15780
  1   356     -0.32285    1.04175
  1   357     -0.31527    1.00387


Fermi level: -0.31450

No gap

Forces in eV/Ang:
  0 Pd   -0.00406   -0.00081   -0.00371
  1 Pd    0.01562   -0.02198    0.00274
  2 Au   -0.00428   -0.00980   -0.02963
  3 Au    0.01687   -0.00387   -0.01191
  4 Pd   -0.01247   -0.01460    0.01625
  5 Pd    0.02328   -0.00829   -0.01897
  6 Pd   -0.00498   -0.00063    0.02372
  7 Pd   -0.01620   -0.01697    0.02464
  8 Pd    0.00481    0.02943   -0.01840
  9 Pd   -0.00824   -0.00817    0.00624
 10 Au   -0.00978    0.02883   -0.02770
 11 Pd   -0.00402    0.00688   -0.05341
 12 Pd   -0.00531   -0.00993    0.06008
 13 Pd   -0.00483   -0.02174    0.02659
 14 Pd    0.00879    0.00644   -0.02302
 15 Pd    0.01440   -0.00950   -0.00760
 16 Au   -0.01175   -0.01328    0.00991
 17 Pd   -0.01611   -0.00504    0.00540
 18 Pd   -0.02311   -0.02189    0.00378
 19 Pd   -0.00527    0.01541   -0.01132
 20 Pd   -0.00493   -0.01055   -0.02034
 21 Pd    0.02892    0.00381   -0.02616
 22 Pd    0.01521   -0.00672   -0.04226
 23 Pd   -0.00393   -0.02128   -0.00897
 24 Pd    0.01477   -0.01414   -0.03140
 25 Au    0.00985   -0.00098   -0.00601
 26 Pd    0.01475    0.01477    0.00821
 27 Pd   -0.01888    0.00248   -0.00306
 28 Pd    0.02262   -0.00126   -0.00560
 29 Pd    0.00178   -0.00726    0.03685
 30 Au    0.00473    0.01946    0.01890
 31 Pd   -0.00419    0.00304    0.01571
 32 Pd   -0.04211    0.00724    0.02278
 33 Pd   -0.00820    0.01619    0.01075
 34 Pd   -0.00944    0.00285   -0.02965
 35 Pd   -0.02575    0.00358    0.00142
 36 Pd    0.02517    0.00269    0.02648
 37 Pd    0.01798    0.00865    0.03750
 38 Pd   -0.01967    0.00137    0.01540
 39 Pd    0.00594    0.00032    0.00447
 40 Au    0.01562    0.00752   -0.00940
 41 Au    0.01466    0.00418   -0.00623
 42 Pd    0.00852    0.02482   -0.01007
 43 Pd   -0.02500    0.02248    0.01872
 44 Au   -0.00299   -0.00216    0.00344
 45 Au   -0.00659   -0.00329    0.01366
 46 Au   -0.00122   -0.00433   -0.00215
 47 Pd    0.01732    0.00527    0.00543

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.337896   -0.000441   10.083375    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077311    2.177201   10.116926    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.628529    4.014700   10.712546    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.804137    1.796400   10.724116    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.299177    3.684603   11.538242    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491747    1.476860   11.531387    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950735    3.309767   12.502995    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.188866    1.109047   12.493819    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679589    2.929662   13.250750    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898992    0.730140   13.276247    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.385428    2.578505   14.040933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.556953    0.371441   14.048867    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089542    2.207218   14.930830    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297847   -0.012368   14.942844    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770742    1.859258   15.709761    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566596    4.061102   15.727969    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509284    1.462262   16.537277    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301671    3.651534   16.539811    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212313    1.111467   17.445905    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005215    3.262282   17.447645    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901178    0.741254   18.174663    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682968    2.923361   18.180104    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549425    0.394991   18.960027    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376035    2.557164   18.954894    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.846128    4.387556   10.112744    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.661913    6.601427    9.979337    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169060    8.412272   10.856398    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.410439    6.231810   10.824693    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832914    8.051793   11.549530    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.048491    5.870440   11.566034    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.545661    7.715825   12.484309    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.733921    5.500715   12.486640    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296760    7.317313   13.293829    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494658    5.129082   13.267522    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966082    6.969404   14.045435    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178114    4.783389   14.062991    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.667211    6.579129   14.926619    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.881222    4.390094   14.911720    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.355118    6.242250   15.741274    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.151392    8.449704   15.722667    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.084511    5.833519   16.534236    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.888545    8.046079   16.523206    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785730    5.463077   17.455337    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571343    7.688406   17.464941    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.453039    5.134492   18.298741    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.254146    7.382273   18.318492    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.205430    4.720859   19.062897    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.979315    6.976132   18.965080    ( 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 03:55:04  -137.892514  -2.86
iter:   2 03:56:27  -138.247041  -3.19  -2.73
iter:   3 03:57:57  -137.904687c -3.46  -2.45
iter:   4 03:59:27  -137.789081  -4.25  -2.70
iter:   5 04:00:57  -137.787902c -4.88  -3.38
iter:   6 04:02:27  -137.786828c -5.01  -3.42
iter:   7 04:03:59  -137.786472c -5.25  -3.58
iter:   8 04:05:29  -137.786497c -5.70  -3.72
iter:   9 04:07:00  -137.786918c -5.73  -3.80
iter:  10 04:08:30  -137.786181c -5.97  -3.82
iter:  11 04:10:00  -137.786308c -6.24  -3.95
iter:  12 04:11:31  -137.786188c -6.53  -4.11c
iter:  13 04:13:01  -137.786124c -6.65  -4.19c
iter:  14 04:14:31  -137.786064c -6.70  -4.34c
iter:  15 04:16:02  -137.786106c -7.07  -4.53c
iter:  16 04:17:32  -137.785985c -7.19  -4.48c
iter:  17 04:19:02  -137.786057c -7.53c -4.55c

Converged after 17 iterations.

Dipole moment: (-151.614396, 2.504759, 0.002703) |e|*Ang

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

Kinetic:       -247.333403
Potential:      +45.498176
External:        +0.000000
XC:             +68.504507
Entropy (-ST):   -2.473897
Local:           -3.218388
--------------------------
Free energy:   -139.023005
Extrapolated:  -137.786057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43216    1.51628
  0   355     -0.40706    1.41837
  0   356     -0.38502    1.32349
  0   357     -0.36210    1.21739

  1   354     -0.36145    1.21430
  1   355     -0.35004    1.15925
  1   356     -0.32510    1.03593
  1   357     -0.31766    0.99875


Fermi level: -0.31791

No gap

Forces in eV/Ang:
  0 Pd   -0.00856    0.00540   -0.01898
  1 Pd    0.00840   -0.00855    0.00545
  2 Au    0.00806   -0.00800   -0.00764
  3 Au    0.00886   -0.00566    0.01003
  4 Pd   -0.00002   -0.01117    0.01927
  5 Pd    0.01582    0.00044   -0.00451
  6 Pd   -0.00802    0.00017    0.00193
  7 Pd    0.00671    0.00339   -0.00281
  8 Pd   -0.00732    0.01145   -0.00094
  9 Pd   -0.01312    0.00492    0.00944
 10 Au    0.00128   -0.00454    0.00824
 11 Pd   -0.00549    0.01025   -0.01635
 12 Pd   -0.00450   -0.00575    0.01546
 13 Pd   -0.00427   -0.00149    0.00779
 14 Pd   -0.00108    0.00083   -0.02119
 15 Pd    0.00539   -0.00361   -0.00951
 16 Au   -0.00479    0.00776   -0.00801
 17 Pd   -0.00712   -0.00605    0.01264
 18 Pd   -0.01625   -0.01559    0.00240
 19 Pd    0.00274    0.00281   -0.01568
 20 Pd   -0.00347    0.00369   -0.01732
 21 Pd    0.00032    0.00655   -0.02016
 22 Pd    0.01128   -0.01085   -0.00427
 23 Pd    0.00347   -0.01203    0.00849
 24 Pd    0.00232   -0.00330   -0.02078
 25 Au   -0.00109   -0.00098   -0.00812
 26 Pd    0.00556   -0.00453    0.01068
 27 Pd    0.01059   -0.00297    0.00608
 28 Pd    0.01748   -0.00112    0.00341
 29 Pd   -0.00011   -0.01336    0.03581
 30 Au    0.00403    0.00515   -0.00358
 31 Pd   -0.01417   -0.00391   -0.00356
 32 Pd   -0.01425    0.00592    0.01097
 33 Pd   -0.00979    0.01565    0.00883
 34 Pd   -0.00186    0.00032   -0.00111
 35 Pd   -0.00189   -0.00161    0.02694
 36 Pd    0.00723    0.00502   -0.00165
 37 Pd    0.00109    0.00447    0.00088
 38 Pd   -0.00017    0.00019    0.00376
 39 Pd    0.00324    0.00037   -0.00820
 40 Au    0.00926    0.00525   -0.00865
 41 Au   -0.01433    0.00648   -0.01190
 42 Pd    0.01263    0.01629   -0.01459
 43 Pd   -0.00171    0.00056    0.01432
 44 Au   -0.01560   -0.00504   -0.00708
 45 Au    0.00244    0.00547   -0.00404
 46 Au   -0.00032   -0.00303   -0.00514
 47 Pd    0.01412    0.00258    0.00798

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    31.562    31.561   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    157.427   157.427   1.2% |
Hamiltonian:                                22.905     0.109   0.0% |
 Atomic:                                     4.312     2.625   0.0% |
  XC Correction:                             1.687     1.687   0.0% |
 Calculate atomic Hamiltonians:             12.327    12.327   0.1% |
 Communicate:                                0.026     0.026   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 6.059     6.059   0.0% |
LCAO initialization:                       132.062     0.425   0.0% |
 LCAO eigensolver:                           8.660     0.002   0.0% |
  Calculate projections:                     0.091     0.091   0.0% |
  DenseAtomicCorrection:                     0.070     0.070   0.0% |
  Distribute overlap matrix:                 0.227     0.227   0.0% |
  Orbital Layouts:                           0.697     0.697   0.0% |
  Potential matrix:                          7.531     7.531   0.1% |
  Sum over cells:                            0.042     0.042   0.0% |
 LCAO to grid:                             121.050   121.050   0.9% |
 Set positions (LCAO WFS):                   1.927     0.447   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.987     0.987   0.0% |
  ST tci:                                    0.391     0.391   0.0% |
  mktci:                                     0.099     0.099   0.0% |
PWDescriptor:                                0.696     0.696   0.0% |
Redistribute:                                0.050     0.050   0.0% |
SCF-cycle:                               13237.119   187.795   1.4% ||
 Davidson:                               11642.670  2395.549  17.6% |------|
  Apply H:                                 981.825   967.875   7.1% |--|
   HMM T:                                   13.950    13.950   0.1% |
  Subspace diag:                          1905.580     0.041   0.0% |
   calc_h_matrix:                         1324.332   350.947   2.6% ||
    Apply H:                               973.385   958.909   7.0% |--|
     HMM T:                                 14.476    14.476   0.1% |
   diagonalize:                             30.467    30.467   0.2% |
   rotate_psi:                             550.740   550.740   4.0% |-|
  calc. matrices:                         4203.578  2249.173  16.5% |------|
   Apply H:                               1954.406  1926.478  14.1% |-----|
    HMM T:                                  27.928    27.928   0.2% |
  diagonalize:                            1054.782  1054.782   7.7% |--|
  rotate_psi:                             1101.355  1101.355   8.1% |--|
 Density:                                  851.663     0.009   0.0% |
  Atomic density matrices:                   2.076     2.076   0.0% |
  Mix:                                     323.863   323.863   2.4% ||
  Multipole moments:                         0.176     0.176   0.0% |
  Pseudo density:                          525.540   525.531   3.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              510.245     2.511   0.0% |
  Atomic:                                   78.543    39.202   0.3% |
   XC Correction:                           39.340    39.340   0.3% |
  Calculate atomic Hamiltonians:           288.085   288.085   2.1% ||
  Communicate:                               1.598     1.598   0.0% |
  Poisson:                                   1.487     1.487   0.0% |
  XC 3D grid:                              138.021   138.021   1.0% |
 Orthonormalize:                            44.747     0.003   0.0% |
  calc_s_matrix:                             7.577     7.577   0.1% |
  inverse-cholesky:                          0.677     0.677   0.0% |
  projections:                              24.395    24.395   0.2% |
  rotate_psi_s:                             12.094    12.094   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      59.280    59.280   0.4% |
-------------------------------------------------------------------
Total:                                             13641.103 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 04:19:28 2023
