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

User:   lacmarco@node249.cluster
Date:   Fri Mar 24 09:51:17 2023
Arch:   x86_64
Pid:    59956
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 ...

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

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

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 225.33 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     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 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     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 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 09:54:53  -178.980504
iter:   2 09:56:07  -166.878324  -1.29  -1.20
iter:   3 09:57:22  -163.707141  -1.55  -1.27
iter:   4 09:58:37  -205.029272  -0.81  -1.29
iter:   5 09:59:52  -158.986910  -0.75  -1.24
iter:   6 10:01:08  -145.322189  -1.71  -1.69
iter:   7 10:02:23  -140.598373  -1.84  -1.79
iter:   8 10:03:38  -140.721958  -2.40  -1.83
iter:   9 10:04:54  -139.487930  -2.02  -1.89
iter:  10 10:06:09  -138.285347  -2.61  -2.00
iter:  11 10:07:25  -138.155367  -2.91  -2.12
iter:  12 10:08:41  -137.997330c -3.12  -2.18
iter:  13 10:09:56  -137.872449c -3.00  -2.25
iter:  14 10:11:11  -137.883660c -3.23  -2.37
iter:  15 10:12:26  -137.840785c -3.27  -2.41
iter:  16 10:13:42  -137.799389c -3.75  -2.51
iter:  17 10:14:57  -137.762920c -4.20  -2.57
iter:  18 10:16:12  -137.753592c -3.68  -2.67
iter:  19 10:17:28  -137.743329c -3.99  -2.77
iter:  20 10:18:44  -137.744298c -4.80  -2.85
iter:  21 10:20:00  -137.740667c -4.13  -2.89
iter:  22 10:21:15  -137.790751c -4.32  -3.08
iter:  23 10:22:30  -137.737099c -4.70  -2.82
iter:  24 10:23:46  -137.735252c -4.81  -3.27
iter:  25 10:25:02  -137.735133c -5.30  -3.67
iter:  26 10:26:17  -137.735009c -6.04  -4.00c
iter:  27 10:27:33  -137.734910c -6.29  -4.10c
iter:  28 10:28:49  -137.735224c -6.35  -4.16c
iter:  29 10:30:04  -137.734781c -6.62  -3.97
iter:  30 10:31:19  -137.734809c -7.32  -4.31c
iter:  31 10:32:35  -137.734810c -7.40  -4.40c
iter:  32 10:33:51  -137.734835c -7.56c -4.53c

Converged after 32 iterations.

Dipole moment: (-156.016521, 1.558543, 0.007275) |e|*Ang

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

Kinetic:       -230.876155
Potential:      +27.903358
External:        +0.000000
XC:             +70.000722
Entropy (-ST):   -2.647851
Local:           -3.438834
--------------------------
Free energy:   -139.058760
Extrapolated:  -137.734835

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40485    1.52865
  0   358     -0.38160    1.43984
  0   359     -0.35968    1.34738
  0   360     -0.33894    1.25312

  1   357     -0.33846    1.25087
  1   358     -0.31783    1.15200
  1   359     -0.30152    1.07150
  1   360     -0.29323    1.03020


Fermi level: -0.28719

No gap

Forces in eV/Ang:
  0 Au    0.06235    0.01626   -0.04091
  1 Pd   -0.07378   -0.04208    0.24567
  2 Pd    0.08757    0.16729    0.14443
  3 Au    0.15708   -0.02193   -0.54588
  4 Pd   -0.23646    0.09975   -0.26463
  5 Pd    0.11243    0.21645   -0.13195
  6 Au   -0.15784    0.26228   -0.18338
  7 Pd   -0.18160   -0.05229   -0.04838
  8 Pd    0.29040    0.02913    0.25534
  9 Pd   -0.01079   -0.12789    0.20253
 10 Pd   -0.19365    0.01643    0.05458
 11 Pd    0.14140    0.38240    0.23826
 12 Au   -0.17586   -0.20625   -0.07889
 13 Pd    0.01398   -0.01002   -0.07765
 14 Pd    0.20181   -0.13613   -0.23720
 15 Pd    0.07185   -0.01237   -0.18050
 16 Pd    0.10010   -0.23665   -0.18692
 17 Pd   -0.08048    0.14146   -0.04288
 18 Pd   -0.01079   -0.27791    0.32588
 19 Au   -0.03857    0.11710    0.75171
 20 Pd    0.00825   -0.27979   -0.06271
 21 Au   -0.14270    0.08753    0.38626
 22 Pd   -0.06428   -0.14359   -0.38858
 23 Au    0.14357   -0.01986    0.08582
 24 Pd    0.09479    0.09269    0.28588
 25 Pd    0.07282   -0.20901    0.31623
 26 Pd   -0.09224   -0.10358    0.05740
 27 Pd    0.04976   -0.15697    0.21526
 28 Au    0.05321   -0.06865   -0.76889
 29 Pd   -0.24588    0.00142   -0.41937
 30 Pd    0.08551   -0.00098   -0.03069
 31 Pd    0.15348   -0.09369   -0.29167
 32 Pd   -0.11693   -0.04284   -0.01416
 33 Pd    0.16907   -0.13754   -0.07757
 34 Au   -0.30194   -0.06400    0.21499
 35 Pd   -0.30169    0.12513    0.09833
 36 Au    0.22830   -0.03370    0.05223
 37 Pd    0.16861   -0.00083   -0.04326
 38 Pd    0.09182    0.02296    0.01923
 39 Pd   -0.10303   -0.08068    0.13255
 40 Pd   -0.04686    0.08582    0.19701
 41 Pd   -0.01989    0.06339    0.32415
 42 Pd    0.03592    0.16482    0.35690
 43 Pd    0.08617   -0.02242    0.34466
 44 Pd    0.04582    0.25792   -0.13608
 45 Pd    0.01286   -0.03608   -0.19138
 46 Pd   -0.08106    0.16018   -0.32266
 47 Pd   -0.05954    0.10414   -0.49781

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.287121    0.001626    9.995909    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068694    2.194437   10.024567    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596864    4.047578   10.833830    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.808628    1.830011   10.764798    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257240    3.674383   11.612310    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496943    1.487409   11.625578    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.957881    3.324195   12.439822    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160319    1.094093   12.453322    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719553    2.934439   13.303081    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894248    0.720092   13.297799    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363928    2.566728   14.102391    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602246    0.404680   14.120759    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.058486    2.178020   14.908430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282284   -0.001002   14.908555    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813101    1.818591   15.711986    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595292    4.029612   15.717657    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495710    1.442098   16.536400    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272838    3.678555   16.550805    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177400    1.071531   17.407067    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.969808    3.309678   17.449651    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896152    0.704903   18.187595    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.676244    2.940279   18.232492    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581679    0.352082   18.974395    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.397649    2.563100   19.021834    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880737    4.406559   10.028588    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673726    6.575034   10.031623    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169255    8.417781   10.825126    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388269    6.213797   10.840913    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.876579    8.054833   11.561885    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051484    5.863195   11.596836    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.572588    7.695160   12.455091    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.784200    5.487244   12.428993    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.269193    7.324533   13.276131    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502606    5.116418   13.269789    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.943471    6.955976   14.118432    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.148310    4.776244   14.106767    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.689274    6.592565   14.921542    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.888119    4.397207   14.911994    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392475    6.231790   15.737630    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168176    8.420071   15.748962    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071386    5.871636   16.574794    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.869269    8.068037   16.587508    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772444    5.513094   17.410170    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572655    7.693016   17.408945    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490281    5.155964   18.180258    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282172    7.325209   18.174728    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.170373    4.779749   18.980987    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.967711    6.972790   18.963471    ( 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 10:35:40  -143.240286  -1.44
iter:   2 10:36:55  -149.849684  -1.65  -1.92
iter:   3 10:38:09  -142.751488  -1.89  -1.76
iter:   4 10:39:21  -138.528248  -2.62  -1.96
iter:   5 10:40:30  -138.289741  -2.88  -2.42
iter:   6 10:41:39  -138.134146  -3.54  -2.47
iter:   7 10:42:53  -138.080930c -3.48  -2.65
iter:   8 10:44:09  -138.067300c -3.63  -2.82
iter:   9 10:45:25  -138.079519c -4.16  -2.96
iter:  10 10:46:41  -138.061570c -4.64  -2.92
iter:  11 10:47:57  -138.057693c -4.91  -3.09
iter:  12 10:49:13  -138.057888c -4.51  -3.19
iter:  13 10:50:29  -138.058689c -5.01  -3.36
iter:  14 10:51:45  -138.058135c -5.31  -3.47
iter:  15 10:53:01  -138.057156c -5.32  -3.56
iter:  16 10:54:17  -138.060785c -5.27  -3.67
iter:  17 10:55:33  -138.056599c -5.71  -3.41
iter:  18 10:56:50  -138.056458c -6.11  -3.81
iter:  19 10:58:09  -138.056363c -6.33  -3.91
iter:  20 10:59:27  -138.056246c -6.38  -3.97
iter:  21 11:00:45  -138.056182c -6.68  -4.07c
iter:  22 11:02:02  -138.056263c -6.59  -4.14c
iter:  23 11:03:20  -138.056130c -6.87  -4.12c
iter:  24 11:04:38  -138.056144c -6.97  -4.10c
iter:  25 11:05:56  -138.056187c -7.10  -4.34c
iter:  26 11:07:14  -138.056226c -7.11  -4.47c
iter:  27 11:08:32  -138.056244c -7.27  -4.60c
iter:  28 11:09:50  -138.056263c -7.78c -4.75c

Converged after 28 iterations.

Dipole moment: (-159.098247, 0.526830, 0.009076) |e|*Ang

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

Kinetic:       -238.489042
Potential:      +34.396259
External:        +0.000000
XC:             +70.793877
Entropy (-ST):   -2.643951
Local:           -3.435381
--------------------------
Free energy:   -139.378239
Extrapolated:  -138.056263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41127    1.52707
  0   358     -0.38767    1.43668
  0   359     -0.36475    1.33947
  0   360     -0.34220    1.23619

  1   357     -0.34527    1.25062
  1   358     -0.32584    1.15762
  1   359     -0.30967    1.07795
  1   360     -0.29877    1.02361


Fermi level: -0.29405

No gap

Forces in eV/Ang:
  0 Au    0.00724   -0.05502   -0.05839
  1 Pd   -0.03724   -0.03661    0.15209
  2 Pd    0.03115   -0.01408    0.03386
  3 Au    0.06844   -0.00399   -0.15913
  4 Pd   -0.07201   -0.00725   -0.15890
  5 Pd   -0.01256    0.06687   -0.11050
  6 Au   -0.02707   -0.00582    0.09338
  7 Pd   -0.06594    0.04090   -0.00548
  8 Pd   -0.07323   -0.02623   -0.10147
  9 Pd    0.08818    0.00364   -0.13052
 10 Pd    0.06848    0.02496    0.00121
 11 Pd   -0.00461   -0.14397   -0.11964
 12 Au    0.01400    0.09636    0.14675
 13 Pd    0.01228   -0.05403    0.00972
 14 Pd   -0.06301    0.06937    0.09813
 15 Pd   -0.00500   -0.01866    0.12515
 16 Pd    0.10026    0.00568    0.08522
 17 Pd    0.02708   -0.07726   -0.00337
 18 Pd    0.01200   -0.04757    0.18124
 19 Au    0.01177   -0.09533    0.23402
 20 Pd   -0.03735   -0.00212   -0.05813
 21 Au    0.03297    0.03321    0.12498
 22 Pd    0.01409   -0.00706   -0.19334
 23 Au    0.01133    0.00190   -0.06371
 24 Pd    0.06574    0.03593    0.06643
 25 Pd    0.16469   -0.11969    0.07051
 26 Pd   -0.02656    0.00120    0.06749
 27 Pd    0.00818   -0.01682    0.04856
 28 Au   -0.02726    0.02223   -0.22112
 29 Pd   -0.09031    0.06803   -0.18509
 30 Pd   -0.08786    0.05356    0.02426
 31 Pd   -0.03104    0.09128    0.10740
 32 Pd   -0.05763    0.01707    0.00936
 33 Pd    0.03896   -0.00293    0.01922
 34 Au    0.14168   -0.00089   -0.10573
 35 Pd   -0.03935   -0.05032    0.01510
 36 Au   -0.05813    0.06880    0.00499
 37 Pd   -0.03802   -0.06619    0.08743
 38 Pd   -0.00329    0.04744   -0.02075
 39 Pd   -0.07198    0.02057    0.04825
 40 Pd    0.07637   -0.08459   -0.03235
 41 Pd    0.07295   -0.04950   -0.10425
 42 Pd    0.07013    0.03514    0.15571
 43 Pd    0.06040   -0.02629    0.18061
 44 Pd   -0.03223    0.04135   -0.07478
 45 Pd   -0.04983    0.00185   -0.02856
 46 Pd   -0.13568    0.13750   -0.10227
 47 Pd   -0.05324    0.02726   -0.16349

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.289184   -0.004479    9.988293    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.062906    2.189340   10.047123    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602211    4.049202   10.840604    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.819687    1.829116   10.735555    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244213    3.675486   11.588588    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497674    1.499445   11.610100    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951638    3.328640   12.447142    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149072    1.097846   12.451737    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716678    2.931946   13.296223    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904332    0.718018   13.286518    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368138    2.569963   14.103599    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604471    0.395344   14.111447    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.056685    2.185240   14.924021    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283991   -0.007506   14.908172    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.809688    1.824030   15.718808    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596112    4.027192   15.728741    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509370    1.438138   16.542697    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.274428    3.672299   16.549574    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178589    1.060548   17.434594    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.970429    3.300837   17.491659    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891953    0.699188   18.179584    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.677305    2.945867   18.254630    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582068    0.348452   18.944231    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.401777    2.562934   19.016073    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890264    4.412565   10.041930    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694376    6.556976   10.046033    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.164353    8.415897   10.834127    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390196    6.208766   10.850787    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.874437    8.056087   11.521047    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.036137    5.871165   11.567034    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564002    7.701394   12.457323    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.783575    5.496070   12.435833    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.260180    7.325689   13.276947    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.510458    5.113388   13.270518    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.954112    6.954622   14.110289    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.137822    4.772815   14.110450    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.686949    6.599939   14.923145    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.886975    4.389464   14.921357    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393884    6.237776   15.735583    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157760    8.420896   15.757185    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.079387    5.863437   16.574867    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.877397    8.063496   16.581672    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781333    5.520417   17.435321    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581390    7.689508   17.436765    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487414    5.165832   18.168869    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276606    7.324720   18.167655    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.152949    4.798931   18.962744    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.960332    6.978008   18.934658    ( 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 11:11:42  -139.799858  -2.05
iter:   2 11:13:00  -147.399528  -1.94  -2.15
iter:   3 11:14:17  -139.125736  -2.32  -1.83
iter:   4 11:15:35  -138.250191  -3.02  -2.31
iter:   5 11:16:52  -138.181170  -3.54  -2.75
iter:   6 11:18:10  -138.165069c -4.19  -2.87
iter:   7 11:19:28  -138.153893c -4.57  -3.03
iter:   8 11:20:46  -138.150384c -4.43  -3.15
iter:   9 11:22:03  -138.148991c -4.79  -3.31
iter:  10 11:23:20  -138.148683c -5.34  -3.45
iter:  11 11:24:37  -138.148787c -5.14  -3.54
iter:  12 11:25:55  -138.148761c -5.60  -3.69
iter:  13 11:27:12  -138.149936c -5.76  -3.75
iter:  14 11:28:29  -138.148706c -6.08  -3.67
iter:  15 11:29:46  -138.148313c -6.01  -3.84
iter:  16 11:31:03  -138.148236c -6.18  -4.11c
iter:  17 11:32:21  -138.148188c -6.72  -4.28c
iter:  18 11:33:38  -138.148178c -7.02  -4.35c
iter:  19 11:34:55  -138.148255c -7.12  -4.40c
iter:  20 11:36:12  -138.148155c -7.18  -4.33c
iter:  21 11:37:29  -138.148174c -7.28  -4.34c
iter:  22 11:38:46  -138.148186c -7.53c -4.64c

Converged after 22 iterations.

Dipole moment: (-158.455799, 0.943912, 0.009489) |e|*Ang

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

Kinetic:       -240.145780
Potential:      +35.686672
External:        +0.000000
XC:             +71.055537
Entropy (-ST):   -2.633462
Local:           -3.427884
--------------------------
Free energy:   -139.464917
Extrapolated:  -138.148186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41587    1.51890
  0   358     -0.39295    1.43028
  0   359     -0.37091    1.33638
  0   360     -0.34747    1.22871

  1   357     -0.35007    1.24098
  1   358     -0.33368    1.16244
  1   359     -0.31553    1.07298
  1   360     -0.30232    1.00710


Fermi level: -0.30090

No gap

Forces in eV/Ang:
  0 Au   -0.00819   -0.06470   -0.02090
  1 Pd    0.00366   -0.01659    0.08068
  2 Pd   -0.01600   -0.03490    0.00959
  3 Au   -0.00965    0.02851   -0.08838
  4 Pd    0.02679   -0.00929   -0.07349
  5 Pd   -0.01810   -0.00205   -0.07763
  6 Au   -0.01316    0.00171    0.07405
  7 Pd   -0.02245    0.03989    0.07329
  8 Pd   -0.05359   -0.02088   -0.05067
  9 Pd    0.01744    0.03105   -0.06110
 10 Pd    0.00404   -0.02771   -0.01946
 11 Pd   -0.01881   -0.02418   -0.08969
 12 Au    0.04871   -0.00904    0.09568
 13 Pd    0.00764    0.02487    0.05560
 14 Pd   -0.00073    0.01392    0.07156
 15 Pd   -0.02978   -0.00653    0.05854
 16 Pd    0.03244    0.00817   -0.02480
 17 Pd    0.03450   -0.04824    0.01620
 18 Pd    0.00982    0.00033    0.09949
 19 Au    0.00617   -0.03816    0.14146
 20 Pd    0.00651    0.02782   -0.01849
 21 Au    0.03731    0.01093    0.07779
 22 Pd   -0.00432    0.01631   -0.06443
 23 Au   -0.00821    0.03567   -0.02175
 24 Pd    0.04021    0.00146    0.05500
 25 Pd    0.13845   -0.06942    0.00085
 26 Pd   -0.03099    0.03915    0.02337
 27 Pd   -0.01915    0.03617   -0.00245
 28 Au   -0.00476    0.00365   -0.13468
 29 Pd   -0.00789   -0.00011   -0.05339
 30 Pd   -0.05735    0.05249   -0.01425
 31 Pd   -0.05903    0.04603    0.12185
 32 Pd    0.03598    0.02612    0.04006
 33 Pd   -0.05413    0.00929    0.06361
 34 Au   -0.01534   -0.00991   -0.12122
 35 Pd    0.05179    0.01487   -0.05242
 36 Au   -0.00072   -0.04690    0.08039
 37 Pd   -0.01594   -0.00800    0.10975
 38 Pd   -0.01944   -0.00527   -0.02187
 39 Pd    0.03552    0.00827   -0.06934
 40 Pd    0.06541   -0.07034   -0.13470
 41 Pd    0.03188   -0.01929   -0.19339
 42 Pd    0.03485   -0.01941    0.06782
 43 Pd    0.02782   -0.01358    0.06547
 44 Pd   -0.01952   -0.02861   -0.01509
 45 Pd   -0.02585    0.00455    0.01839
 46 Pd   -0.11464    0.09204   -0.01710
 47 Pd   -0.04783    0.01902   -0.03413

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.289730   -0.018557    9.980198    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.059514    2.183255   10.076182    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603442    4.046437   10.847832    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.825943    1.833280   10.697350    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238762    3.675902   11.559905    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496560    1.508387   11.586838    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.943865    3.335049   12.461002    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136796    1.105901   12.462925    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710194    2.927487   13.287708    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912321    0.720466   13.273170    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368132    2.567045   14.101642    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604420    0.392027   14.094668    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.061629    2.184311   14.947371    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286388   -0.006649   14.916473    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.810792    1.827207   15.731193    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592422    4.024649   15.741868    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523408    1.434064   16.538851    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280034    3.662837   16.551127    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180739    1.050938   17.470617    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971246    3.291450   17.548576    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891068    0.696994   18.171386    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.682214    2.951887   18.285042    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580572    0.347324   18.912022    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.404560    2.568741   19.010637    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.903469    4.417232   10.062444    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.729940    6.532694   10.058151    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.155133    8.420204   10.843596    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388587    6.210172   10.858545    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.873304    8.056349   11.465647    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.023357    5.875216   11.536469    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550953    7.713646   12.455537    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.775280    5.507157   12.456144    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.260119    7.330174   13.284096    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.507551    5.111437   13.280773    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.952425    6.951275   14.088298    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.137034    4.775487   14.104681    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.688997    6.595062   14.938662    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.886108    4.384129   14.944502    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392581    6.240243   15.731034    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157108    8.421563   15.751294    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.094103    5.848339   16.554451    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886761    8.058776   16.549947    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.792420    5.523196   17.465104    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591918    7.685041   17.467317    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483246    5.169677   18.158465    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269484    7.324730   18.164435    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.123030    4.826989   18.945765    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.947416    6.985487   18.906782    ( 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 11:40:41  -139.128516  -1.95
iter:   2 11:41:58  -141.803525  -2.24  -2.27
iter:   3 11:43:15  -139.291610  -2.53  -2.03
iter:   4 11:44:32  -138.253071  -3.27  -2.27
iter:   5 11:45:49  -138.228835  -3.71  -2.88
iter:   6 11:47:05  -138.218344c -4.26  -2.94
iter:   7 11:48:22  -138.214115c -4.45  -3.05
iter:   8 11:49:38  -138.211311c -4.36  -3.15
iter:   9 11:50:55  -138.211890c -4.84  -3.31
iter:  10 11:52:12  -138.211316c -5.10  -3.33
iter:  11 11:53:29  -138.209164c -5.15  -3.38
iter:  12 11:54:45  -138.209190c -5.26  -3.62
iter:  13 11:56:02  -138.208993c -5.69  -3.66
iter:  14 11:57:19  -138.208864c -5.95  -3.80
iter:  15 11:58:35  -138.208871c -6.10  -3.92
iter:  16 11:59:52  -138.208907c -6.02  -3.87
iter:  17 12:01:08  -138.208592c -6.36  -3.99
iter:  18 12:02:24  -138.208540c -6.80  -4.24c
iter:  19 12:03:41  -138.208565c -6.98  -4.28c
iter:  20 12:04:57  -138.208544c -6.89  -4.34c
iter:  21 12:06:15  -138.208514c -7.17  -4.47c
iter:  22 12:07:30  -138.208566c -7.34  -4.51c
iter:  23 12:08:47  -138.208545c -7.65c -4.55c

Converged after 23 iterations.

Dipole moment: (-157.217356, 1.560175, 0.010685) |e|*Ang

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

Kinetic:       -241.668974
Potential:      +36.840551
External:        +0.000000
XC:             +71.349588
Entropy (-ST):   -2.619593
Local:           -3.419914
--------------------------
Free energy:   -139.518341
Extrapolated:  -138.208545

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42383    1.50838
  0   358     -0.40267    1.42580
  0   359     -0.38091    1.33276
  0   360     -0.35658    1.22058

  1   357     -0.35841    1.22929
  1   358     -0.34502    1.16495
  1   359     -0.32456    1.06411
  1   360     -0.30982    0.99047


Fermi level: -0.31172

No gap

Forces in eV/Ang:
  0 Au   -0.00150   -0.00295    0.01871
  1 Pd    0.02043   -0.00802   -0.01620
  2 Pd   -0.02370   -0.03544    0.01995
  3 Au   -0.05140    0.00118    0.01158
  4 Pd    0.04615    0.01762    0.04179
  5 Pd   -0.01808   -0.05476   -0.04185
  6 Au    0.02777   -0.00688    0.06445
  7 Pd    0.00514   -0.00083    0.07323
  8 Pd   -0.04867    0.00044    0.01034
  9 Pd   -0.00654    0.06159   -0.02867
 10 Pd   -0.00973    0.00826   -0.03016
 11 Pd   -0.02406    0.00120   -0.07226
 12 Au    0.04879   -0.00669    0.04797
 13 Pd   -0.01962    0.01230    0.05534
 14 Pd    0.04219   -0.00402    0.02170
 15 Pd   -0.01285   -0.05855    0.00217
 16 Pd   -0.02952    0.01899   -0.05275
 17 Pd    0.03568   -0.00195   -0.02485
 18 Pd    0.01455    0.03608    0.00323
 19 Au   -0.01814    0.04000    0.04130
 20 Pd    0.04831    0.01805   -0.00664
 21 Au    0.01634   -0.01505    0.01290
 22 Pd   -0.02734    0.01487    0.01676
 23 Au   -0.02706    0.03222    0.02546
 24 Pd    0.00229   -0.00192    0.02406
 25 Pd    0.02119   -0.01599   -0.04688
 26 Pd   -0.01093    0.04611   -0.00593
 27 Pd    0.00234    0.03282    0.01485
 28 Au    0.00517   -0.01219   -0.04057
 29 Pd    0.05321   -0.02508    0.02808
 30 Pd   -0.00892    0.01191    0.03660
 31 Pd   -0.02612    0.00741    0.06043
 32 Pd   -0.00708    0.02984   -0.00389
 33 Pd   -0.06328    0.01350    0.01722
 34 Au   -0.00066    0.02386   -0.12044
 35 Pd    0.02817   -0.03320   -0.06288
 36 Au    0.00291   -0.01763    0.03765
 37 Pd    0.00756   -0.01137    0.06746
 38 Pd    0.02893   -0.04436    0.01094
 39 Pd    0.08230   -0.01770   -0.04721
 40 Pd    0.00360   -0.01899   -0.07060
 41 Pd   -0.01514   -0.01027   -0.11393
 42 Pd   -0.03997   -0.03153    0.00680
 43 Pd   -0.03288    0.01547   -0.04495
 44 Pd   -0.01004   -0.06269    0.04045
 45 Pd    0.03235    0.02023   -0.01164
 46 Pd   -0.02155    0.02698    0.03503
 47 Pd   -0.02127    0.00866   -0.00117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.290056   -0.021999    9.979994    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.060472    2.180469   10.082576    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601706    4.042186   10.852688    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.822583    1.833879   10.687458    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241159    3.678466   11.556498    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494463    1.505272   11.575494    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.944855    3.336301   12.471898    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133488    1.107534   12.473294    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703234    2.926515   13.287003    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914315    0.727875   13.266151    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367297    2.568160   14.097917    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602033    0.390795   14.082140    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.067809    2.184169   14.959163    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284634   -0.006058   14.924350    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.815924    1.827843   15.736445    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590528    4.016661   15.745601    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524241    1.434774   16.532488    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285394    3.660393   16.548044    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183025    1.051726   17.481375    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.969178    3.293724   17.570164    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896217    0.697525   18.167953    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.684909    2.951979   18.295377    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576944    0.348175   18.903781    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.402542    2.573524   19.012162    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.907418    4.418807   10.071091    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.741338    6.523840   10.057022    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.151464    8.426061   10.845826    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389016    6.213369   10.863461    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.873512    8.054980   11.444536    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.025127    5.874019   11.529876    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546648    7.717958   12.460073    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.770957    5.511004   12.467276    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.257618    7.334638   13.284809    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500850    5.112100   13.284436    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.953300    6.953384   14.069206    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.138227    4.771465   14.096820    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.689659    6.593276   14.945979    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.886992    4.380688   14.957725    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.396312    6.236153   15.731395    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165304    8.419491   15.746117    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097975    5.842548   16.543003    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887582    8.056177   16.530721    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.790659    5.521170   17.475027    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.590999    7.685672   17.471400    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.480997    5.164536   18.159830    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271516    7.327083   18.161085    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.112944    4.837867   18.944080    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.941574    6.988682   18.897033    ( 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 12:10:37  -138.259878  -2.71
iter:   2 12:11:54  -138.241710  -3.55  -2.95
iter:   3 12:13:11  -138.304751c -3.98  -3.13
iter:   4 12:14:28  -138.228577c -4.36  -2.77
iter:   5 12:15:44  -138.226950c -4.80  -3.34
iter:   6 12:17:01  -138.226110c -4.86  -3.43
iter:   7 12:18:17  -138.225923c -5.19  -3.59
iter:   8 12:19:34  -138.225634c -5.51  -3.71
iter:   9 12:20:52  -138.225933c -5.67  -3.79
iter:  10 12:22:09  -138.226512c -5.76  -3.72
iter:  11 12:23:27  -138.225259c -6.04  -3.70
iter:  12 12:24:44  -138.225256c -6.38  -4.07c
iter:  13 12:26:01  -138.225245c -6.62  -4.15c
iter:  14 12:27:18  -138.225185c -6.74  -4.22c
iter:  15 12:28:35  -138.225163c -6.85  -4.31c
iter:  16 12:29:52  -138.225267c -6.99  -4.31c
iter:  17 12:31:09  -138.225132c -7.24  -4.29c
iter:  18 12:32:26  -138.225140c -7.41c -4.54c

Converged after 18 iterations.

Dipole moment: (-157.001422, 1.826015, 0.009986) |e|*Ang

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

Kinetic:       -242.280134
Potential:      +37.335067
External:        +0.000000
XC:             +71.442034
Entropy (-ST):   -2.614876
Local:           -3.414670
--------------------------
Free energy:   -139.532578
Extrapolated:  -138.225140

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42821    1.50877
  0   358     -0.40591    1.42156
  0   359     -0.38529    1.33324
  0   360     -0.36106    1.22162

  1   357     -0.36238    1.22787
  1   358     -0.34862    1.16171
  1   359     -0.32809    1.06040
  1   360     -0.31314    0.98575


Fermi level: -0.31599

No gap

Forces in eV/Ang:
  0 Au    0.00084    0.01428    0.02831
  1 Pd    0.00818    0.01065   -0.01192
  2 Pd   -0.01031   -0.02614    0.02724
  3 Au   -0.03654    0.00090    0.03101
  4 Pd    0.02670    0.00384    0.05396
  5 Pd   -0.00951   -0.03511   -0.01975
  6 Au    0.02217   -0.01790    0.00495
  7 Pd    0.00521    0.00608    0.04543
  8 Pd   -0.00743    0.00177    0.01050
  9 Pd   -0.01054    0.03540   -0.01155
 10 Pd   -0.01318    0.00275   -0.03238
 11 Pd   -0.01289    0.01877   -0.05475
 12 Au    0.02486   -0.03193    0.03171
 13 Pd    0.00382    0.00786    0.04799
 14 Pd    0.03057   -0.00967    0.01380
 15 Pd    0.00686   -0.02811   -0.00164
 16 Pd   -0.02649    0.01169   -0.02188
 17 Pd    0.00809    0.00704   -0.00511
 18 Pd    0.00343    0.03443   -0.01863
 19 Au   -0.00441    0.03430    0.01446
 20 Pd    0.03814    0.02401   -0.01057
 21 Au   -0.01337   -0.01558   -0.00873
 22 Pd   -0.02217   -0.00318    0.01386
 23 Au   -0.01441    0.00885    0.01142
 24 Pd   -0.00863   -0.00788    0.01522
 25 Pd   -0.00965   -0.00388   -0.02943
 26 Pd   -0.00178    0.01514   -0.00780
 27 Pd    0.01067    0.01659    0.02330
 28 Au    0.01134   -0.01394   -0.02116
 29 Pd    0.03604   -0.01121    0.02297
 30 Pd   -0.00218   -0.01365    0.01937
 31 Pd    0.01798   -0.00583    0.00574
 32 Pd   -0.00754    0.00978    0.00662
 33 Pd   -0.03894    0.01134    0.01306
 34 Au   -0.02197    0.01235   -0.06014
 35 Pd    0.00116    0.00111   -0.03867
 36 Au    0.01505   -0.02928    0.02277
 37 Pd    0.01261    0.01322    0.04934
 38 Pd    0.01721   -0.03920    0.00822
 39 Pd    0.05427   -0.01747   -0.04225
 40 Pd   -0.00704    0.00838   -0.05150
 41 Pd   -0.02039   -0.00664   -0.04448
 42 Pd   -0.03724   -0.01769   -0.00430
 43 Pd   -0.02848    0.00582   -0.05223
 44 Pd   -0.01265   -0.02293    0.01727
 45 Pd    0.01456    0.02331   -0.02998
 46 Pd    0.00688    0.01318    0.03664
 47 Pd    0.00103    0.00619    0.00234

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.290495   -0.021786    9.983817    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.061550    2.180663   10.085798    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599862    4.036046   10.859935    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.816306    1.834263   10.685747    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245269    3.680033   11.561561    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491983    1.499430   11.565861    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.948349    3.333936   12.477999    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131844    1.109880   12.484968    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698630    2.926040   13.287215    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914591    0.736611   13.259738    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365477    2.569329   14.090987    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599028    0.391919   14.066372    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074435    2.179667   14.971346    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284942   -0.005235   14.935729    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.822386    1.827292   15.742123    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590989    4.008641   15.748509    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521750    1.436809   16.527388    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289097    3.659603   16.546028    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184627    1.056840   17.485591    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.967838    3.299057   17.585594    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904131    0.701545   18.163832    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.683939    2.949988   18.300309    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571908    0.347639   18.899454    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.399694    2.576870   19.013742    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.908615    4.418688   10.078463    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.746842    6.517614   10.053091    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.149196    8.430748   10.846474    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391161    6.217013   10.870332    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.875209    8.052319   11.428301    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.030212    5.872707   11.527838    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543309    7.718108   12.465304    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.772129    5.512777   12.473838    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.254493    7.338197   13.286502    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492376    5.114086   13.288425    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.951424    6.956118   14.050276    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.137958    4.769743   14.087512    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.691976    6.588361   14.952985    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.889116    4.380746   14.972678    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.400630    6.228633   15.732575    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176493    8.415943   15.737614    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.099466    5.840542   16.529290    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885534    8.053364   16.514387    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784826    5.518107   17.480984    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586890    7.686407   17.467307    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477494    5.159686   18.161879    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273904    7.331967   18.154002    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.107944    4.846714   18.947728    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.938613    6.991540   18.890583    ( 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 12:34:17  -138.315149  -2.70
iter:   2 12:35:33  -138.737321  -3.25  -2.78
iter:   3 12:36:50  -138.339746  -3.49  -2.40
iter:   4 12:38:07  -138.239318  -4.24  -2.71
iter:   5 12:39:24  -138.235028c -4.81  -3.18
iter:   6 12:40:41  -138.233130c -4.82  -3.30
iter:   7 12:41:58  -138.232656c -5.03  -3.46
iter:   8 12:43:14  -138.232759c -5.32  -3.61
iter:   9 12:44:31  -138.232905c -5.60  -3.71
iter:  10 12:45:48  -138.233071c -5.82  -3.68
iter:  11 12:47:05  -138.232158c -5.71  -3.73
iter:  12 12:48:21  -138.232094c -6.13  -4.08c
iter:  13 12:49:38  -138.231998c -6.52  -4.19c
iter:  14 12:50:55  -138.231951c -6.70  -4.27c
iter:  15 12:52:13  -138.231906c -6.69  -4.39c
iter:  16 12:53:29  -138.231943c -7.10  -4.51c
iter:  17 12:54:46  -138.231897c -7.33  -4.52c
iter:  18 12:56:02  -138.231931c -7.64c -4.47c

Converged after 18 iterations.

Dipole moment: (-156.929350, 1.986943, 0.008605) |e|*Ang

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

Kinetic:       -242.088042
Potential:      +37.165742
External:        +0.000000
XC:             +71.399368
Entropy (-ST):   -2.612146
Local:           -3.402926
--------------------------
Free energy:   -139.538005
Extrapolated:  -138.231931

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43076    1.51191
  0   358     -0.40660    1.41737
  0   359     -0.38764    1.33615
  0   360     -0.36344    1.22483

  1   357     -0.36473    1.23094
  1   358     -0.34954    1.15788
  1   359     -0.32968    1.05984
  1   360     -0.31441    0.98359


Fermi level: -0.31769

No gap

Forces in eV/Ang:
  0 Au   -0.00122    0.01094    0.03685
  1 Pd   -0.02032    0.01718   -0.00548
  2 Pd    0.01584    0.00997    0.01107
  3 Au    0.00405   -0.01712    0.02413
  4 Pd   -0.00987   -0.00653    0.03367
  5 Pd    0.00647    0.00105    0.00412
  6 Au    0.00269    0.01123    0.01420
  7 Pd    0.00287   -0.00841   -0.01321
  8 Pd    0.02091    0.01438    0.03097
  9 Pd   -0.01177   -0.02152    0.02709
 10 Pd   -0.00269   -0.00611    0.00646
 11 Pd    0.01195    0.00501    0.02476
 12 Au    0.00448    0.00915   -0.00777
 13 Pd   -0.00052   -0.01120   -0.00001
 14 Pd   -0.00145   -0.01283   -0.04100
 15 Pd    0.01801    0.01802   -0.00883
 16 Pd   -0.00955   -0.01124    0.00718
 17 Pd   -0.00926    0.01034    0.01080
 18 Pd    0.00296    0.00823   -0.02616
 19 Au   -0.01445    0.02141    0.00212
 20 Pd   -0.01870    0.00483   -0.01772
 21 Au   -0.01260    0.00804   -0.00032
 22 Pd    0.00548   -0.01449   -0.00265
 23 Au   -0.00349   -0.00066   -0.00136
 24 Pd   -0.00818   -0.00058   -0.00703
 25 Pd   -0.01435    0.00810    0.00443
 26 Pd    0.00924   -0.02107   -0.00009
 27 Pd   -0.00225   -0.00920    0.01364
 28 Au    0.00299   -0.00994   -0.01540
 29 Pd    0.00280    0.00523    0.01365
 30 Pd    0.01953   -0.01570   -0.00690
 31 Pd    0.01921   -0.02386   -0.03168
 32 Pd   -0.00548   -0.00407    0.00320
 33 Pd    0.01473   -0.00198   -0.00081
 34 Au    0.00445   -0.00542   -0.00893
 35 Pd    0.00293    0.00047    0.00511
 36 Au   -0.00484   -0.00266   -0.00147
 37 Pd    0.00001    0.00398   -0.04248
 38 Pd   -0.00428   -0.00791    0.00198
 39 Pd   -0.00519    0.00172   -0.00038
 40 Pd   -0.02348    0.02224    0.02723
 41 Pd    0.00298    0.00119    0.03132
 42 Pd   -0.00196    0.00495   -0.01321
 43 Pd   -0.00726   -0.00744   -0.02763
 44 Pd   -0.00482    0.02174    0.00093
 45 Pd   -0.00544    0.00771   -0.03628
 46 Pd    0.01964   -0.00325   -0.00252
 47 Pd    0.00580   -0.00244   -0.01751

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    29.374    29.373   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    124.273   124.273   1.1% |
Hamiltonian:                                19.791     0.087   0.0% |
 Atomic:                                     4.428     2.693   0.0% |
  XC Correction:                             1.735     1.735   0.0% |
 Calculate atomic Hamiltonians:             10.193    10.193   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 5.020     5.020   0.0% |
LCAO initialization:                       119.323     0.480   0.0% |
 LCAO eigensolver:                           8.127     0.002   0.0% |
  Calculate projections:                     0.055     0.055   0.0% |
  DenseAtomicCorrection:                     0.052     0.052   0.0% |
  Distribute overlap matrix:                 0.054     0.054   0.0% |
  Orbital Layouts:                           0.607     0.607   0.0% |
  Potential matrix:                          7.320     7.320   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                             108.936   108.936   1.0% |
 Set positions (LCAO WFS):                   1.779     0.507   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.867     0.867   0.0% |
  ST tci:                                    0.322     0.322   0.0% |
  mktci:                                     0.080     0.080   0.0% |
PWDescriptor:                                0.696     0.696   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                               10757.169   633.398   5.7% |-|
 Davidson:                                8909.793  1783.884  16.1% |-----|
  Apply H:                                 865.232   853.428   7.7% |--|
   HMM T:                                   11.805    11.805   0.1% |
  Subspace diag:                          1508.707     0.034   0.0% |
   calc_h_matrix:                         1081.521   248.676   2.2% ||
    Apply H:                               832.845   821.125   7.4% |--|
     HMM T:                                 11.720    11.720   0.1% |
   diagonalize:                             33.454    33.454   0.3% |
   rotate_psi:                             393.699   393.699   3.5% ||
  calc. matrices:                         3284.793  1578.301  14.2% |-----|
   Apply H:                               1706.492  1683.208  15.2% |-----|
    HMM T:                                  23.284    23.284   0.2% |
  diagonalize:                             695.313   695.313   6.3% |--|
  rotate_psi:                              771.863   771.863   7.0% |--|
 Density:                                  746.831     0.007   0.0% |
  Atomic density matrices:                   2.208     2.208   0.0% |
  Mix:                                     271.651   271.651   2.4% ||
  Multipole moments:                         0.160     0.160   0.0% |
  Pseudo density:                          472.805   472.798   4.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              434.145     1.894   0.0% |
  Atomic:                                   89.506    49.065   0.4% |
   XC Correction:                           40.441    40.441   0.4% |
  Calculate atomic Hamiltonians:           224.426   224.426   2.0% ||
  Communicate:                               0.241     0.241   0.0% |
  Poisson:                                   0.922     0.922   0.0% |
  XC 3D grid:                              117.156   117.156   1.1% |
 Orthonormalize:                            33.002     0.002   0.0% |
  calc_s_matrix:                             5.423     5.423   0.0% |
  inverse-cholesky:                          0.455     0.455   0.0% |
  projections:                              18.383    18.383   0.2% |
  rotate_psi_s:                              8.739     8.739   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      55.215    55.215   0.5% |
-------------------------------------------------------------------
Total:                                             11105.878 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 12:56:23 2023
