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

User:   lacmarco@node042.cluster
Date:   Wed Mar 22 21:46:32 2023
Arch:   x86_64
Pid:    62013
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: 222.86 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Au             Pd              
             Pd     Pd      Pd     Au             
              Au      Pd     Au                   
        Pd             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Au     Pd             
              Au      Au     Pd                   
        Au             Pd             Pd          
                PPd    Au       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 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 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 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 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 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:50:21  -179.019889
iter:   2 21:51:40  -167.307670  -1.27  -1.20
iter:   3 21:53:00  -161.225590  -1.64  -1.27
iter:   4 21:54:20  -204.339973  -0.70  -1.30
iter:   5 21:55:40  -152.727243  -0.86  -1.26
iter:   6 21:57:01  -143.815626  -1.74  -1.73
iter:   7 21:58:22  -140.920735  -2.24  -1.79
iter:   8 21:59:43  -139.604302  -1.76  -1.87
iter:   9 22:01:05  -138.451161  -2.72  -1.96
iter:  10 22:02:25  -138.852015  -2.62  -2.02
iter:  11 22:03:46  -138.175383  -2.71  -2.07
iter:  12 22:05:11  -138.107722  -3.10  -2.15
iter:  13 22:06:34  -138.117980c -3.12  -2.23
iter:  14 22:07:57  -137.956390c -3.42  -2.32
iter:  15 22:09:18  -137.812556c -2.97  -2.48
iter:  16 22:10:40  -137.803625c -3.72  -2.80
iter:  17 22:11:41  -137.798349c -4.28  -2.91
iter:  18 22:12:42  -137.801940c -4.08  -2.99
iter:  19 22:13:43  -137.792444c -4.52  -3.03
iter:  20 22:14:45  -137.793342c -5.20  -3.23
iter:  21 22:16:13  -137.792080c -5.25  -3.27
iter:  22 22:17:42  -137.792914c -5.19  -3.39
iter:  23 22:19:10  -137.792295c -5.68  -3.51
iter:  24 22:20:39  -137.791795c -5.75  -3.60
iter:  25 22:22:08  -137.792052c -5.97  -3.71
iter:  26 22:23:35  -137.791327c -5.83  -3.75
iter:  27 22:25:03  -137.791046c -6.25  -3.67
iter:  28 22:26:30  -137.791246c -6.35  -3.95
iter:  29 22:27:58  -137.791024c -6.40  -3.98
iter:  30 22:29:26  -137.791234c -6.67  -4.15c
iter:  31 22:30:55  -137.791359c -6.85  -4.26c
iter:  32 22:32:25  -137.791138c -7.22  -4.29c
iter:  33 22:33:55  -137.791393c -6.96  -4.24c
iter:  34 22:35:25  -137.791402c -7.24  -4.41c
iter:  35 22:36:55  -137.791333c -7.90c -4.63c

Converged after 35 iterations.

Dipole moment: (-159.299351, -2.654606, -0.098522) |e|*Ang

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

Kinetic:       -235.876776
Potential:      +36.117949
External:        +0.000000
XC:             +66.435995
Entropy (-ST):   -2.541522
Local:           -3.197740
--------------------------
Free energy:   -139.062094
Extrapolated:  -137.791333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40520    1.57129
  0   355     -0.38210    1.48839
  0   356     -0.36072    1.40285
  0   357     -0.31843    1.21233

  1   354     -0.32093    1.22423
  1   355     -0.31054    1.17434
  1   356     -0.29351    1.09078
  1   357     -0.27253    0.98612


Fermi level: -0.27531

No gap

Forces in eV/Ang:
  0 Pd   -0.02561   -0.01046    0.28041
  1 Pd    0.00056   -0.00430    0.23876
  2 Pd   -0.04511    0.02542    0.09956
  3 Au    0.18472    0.04933   -0.59668
  4 Pd   -0.15917   -0.08615   -0.22970
  5 Pd    0.02384    0.09527   -0.40425
  6 Pd   -0.08405    0.30843    0.04611
  7 Au   -0.28624    0.11088   -0.18670
  8 Pd    0.18238    0.35718    0.15668
  9 Au   -0.07278   -0.12302    0.24578
 10 Pd    0.00347    0.22577    0.16747
 11 Au    0.21077   -0.05768    0.13701
 12 Pd   -0.11903    0.07681    0.01687
 13 Pd    0.08390   -0.08417    0.12995
 14 Pd    0.00137    0.08313    0.09665
 15 Pd    0.01638   -0.09946   -0.28469
 16 Pd    0.18846    0.06474    0.03317
 17 Pd   -0.04184   -0.22130   -0.24711
 18 Pd   -0.01931   -0.19772    0.16175
 19 Au    0.03724   -0.30420    0.49731
 20 Pd   -0.11198   -0.13893   -0.14977
 21 Pd    0.08388   -0.10393   -0.01694
 22 Au   -0.00805    0.04688    0.02400
 23 Pd   -0.02382   -0.07622   -0.31522
 24 Pd    0.13758   -0.01134    0.32922
 25 Pd    0.00626   -0.05658    0.42997
 26 Pd   -0.03758   -0.00205   -0.20918
 27 Au   -0.09601   -0.06716   -0.43610
 28 Pd    0.18541   -0.13884   -0.44059
 29 Au    0.16390   -0.02498   -0.58553
 30 Pd   -0.19221   -0.06091   -0.05007
 31 Pd    0.06123    0.01764   -0.01377
 32 Pd   -0.05914   -0.15681    0.36459
 33 Pd   -0.06218   -0.12865    0.24054
 34 Pd    0.01384   -0.22505    0.26611
 35 Pd   -0.06239   -0.04301    0.25894
 36 Pd    0.09098   -0.07747   -0.24637
 37 Pd    0.00882    0.03164   -0.40700
 38 Pd    0.03673    0.13627   -0.25550
 39 Pd   -0.11326   -0.05278    0.16152
 40 Pd   -0.03920    0.20682   -0.22458
 41 Pd   -0.09206   -0.04999    0.03605
 42 Au    0.03544    0.13788    0.54615
 43 Pd    0.18874    0.11484    0.13680
 44 Au   -0.13582    0.07464    0.37906
 45 Pd    0.05854    0.24117   -0.16646
 46 Au    0.01313    0.08991    0.21210
 47 Pd   -0.12890    0.10776   -0.22971

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.278324   -0.001046   10.028041    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076128    2.198215   10.023876    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583595    4.033391   10.829342    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.811393    1.837137   10.759719    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264969    3.655793   11.615803    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488084    1.475291   11.598348    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965260    3.328811   12.462771    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.149855    1.110411   12.439490    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708751    2.967245   13.293214    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.888049    0.720580   13.302124    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383640    2.587663   14.113680    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.609183    0.360673   14.110634    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064169    2.206326   14.918006    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289276   -0.008417   14.929315    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793057    1.840518   15.745372    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589744    4.020903   15.707237    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504545    1.472238   16.558410    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276701    3.642278   16.530382    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176548    1.079550   17.390655    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.977389    3.267547   17.424211    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884129    0.718989   18.178890    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698902    2.921133   18.192172    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587302    0.371129   19.015653    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380911    2.557464   18.981731    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885016    4.396156   10.032922    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667070    6.590277   10.042997    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174721    8.427935   10.798469    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.373692    6.222778   10.775777    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.889799    8.047814   11.594715    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.092463    5.860555   11.580220    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544816    7.689166   12.453152    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.774974    5.498376   12.456783    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274971    7.313136   13.314005    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479482    5.117307   13.301601    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975049    6.939871   14.123544    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172240    4.759430   14.122827    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675542    6.588189   14.891682    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872140    4.400454   14.875619    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386966    6.243121   15.710156    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167153    8.422861   15.751859    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.072152    5.883735   16.532635    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.862052    8.056699   16.558698    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.772395    5.510400   17.429095    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582912    7.706742   17.388159    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.472118    5.137635   18.231773    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286740    7.352933   18.177220    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.179792    4.772722   19.034463    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.960775    6.973152   18.990282    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:39:05  -140.383502  -1.56
iter:   2 22:40:17  -138.949944  -2.19  -2.08
iter:   3 22:41:35  -139.888101  -2.57  -2.28
iter:   4 22:42:56  -138.506845  -2.89  -2.09
iter:   5 22:44:17  -138.211224  -3.33  -2.37
iter:   6 22:45:37  -138.110337  -3.48  -2.61
iter:   7 22:46:58  -138.084947c -3.62  -2.78
iter:   8 22:48:17  -138.080614c -3.90  -2.91
iter:   9 22:49:37  -138.079266c -4.53  -3.03
iter:  10 22:50:56  -138.083071c -4.51  -3.08
iter:  11 22:52:09  -138.075390c -4.64  -3.06
iter:  12 22:53:09  -138.074172c -4.96  -3.29
iter:  13 22:54:10  -138.075468c -5.35  -3.40
iter:  14 22:55:11  -138.074213c -5.20  -3.46
iter:  15 22:56:28  -138.074075c -5.36  -3.68
iter:  16 22:57:58  -138.073650c -5.84  -3.80
iter:  17 22:59:28  -138.074302c -5.93  -3.83
iter:  18 23:00:57  -138.073137c -6.13  -3.77
iter:  19 23:02:27  -138.073478c -6.33  -3.99
iter:  20 23:03:57  -138.073117c -6.61  -4.09c
iter:  21 23:05:32  -138.073123c -6.85  -4.21c
iter:  22 23:07:04  -138.073063c -6.95  -4.30c
iter:  23 23:08:41  -138.073239c -7.17  -4.34c
iter:  24 23:10:14  -138.073057c -7.16  -4.29c
iter:  25 23:11:47  -138.073191c -7.23  -4.46c
iter:  26 23:13:23  -138.073096c -7.51c -4.56c

Converged after 26 iterations.

Dipole moment: (-158.871818, -2.863200, -0.089802) |e|*Ang

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

Kinetic:       -243.061901
Potential:      +41.989372
External:        +0.000000
XC:             +67.477824
Entropy (-ST):   -2.541401
Local:           -3.207691
--------------------------
Free energy:   -139.343796
Extrapolated:  -138.073096

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40744    1.55312
  0   355     -0.38333    1.46393
  0   356     -0.36597    1.39313
  0   357     -0.32251    1.19566

  1   354     -0.32428    1.20413
  1   355     -0.31945    1.18088
  1   356     -0.30077    1.08926
  1   357     -0.27725    0.97191


Fermi level: -0.28287

No gap

Forces in eV/Ang:
  0 Pd   -0.04219   -0.04013    0.10305
  1 Pd    0.04822    0.02991    0.14945
  2 Pd    0.01761    0.00843    0.06443
  3 Au    0.06034   -0.09102   -0.12365
  4 Pd   -0.11120    0.10089   -0.11139
  5 Pd   -0.13360    0.06401   -0.17610
  6 Pd   -0.02646   -0.03381    0.02213
  7 Au   -0.03188   -0.00851    0.13511
  8 Pd   -0.00839   -0.10801   -0.09913
  9 Au    0.07011    0.01299   -0.12032
 10 Pd    0.02095   -0.03080   -0.07441
 11 Au    0.00448    0.06329   -0.08089
 12 Pd   -0.00090   -0.00305    0.02372
 13 Pd    0.04019    0.03751   -0.00045
 14 Pd   -0.00784    0.05143    0.00974
 15 Pd   -0.05983    0.08492    0.16444
 16 Pd    0.04428   -0.05519   -0.00791
 17 Pd    0.03784    0.04957    0.10226
 18 Pd   -0.00726   -0.05519    0.12110
 19 Au   -0.02503    0.03597    0.22581
 20 Pd   -0.00466   -0.07890   -0.03485
 21 Pd    0.05856   -0.02633   -0.04737
 22 Au   -0.03169   -0.00491   -0.01357
 23 Pd    0.03442   -0.00589   -0.19935
 24 Pd    0.13347   -0.03185    0.12828
 25 Pd   -0.00508   -0.06009    0.17642
 26 Pd    0.01349    0.00127    0.02878
 27 Au    0.06606   -0.05525   -0.10152
 28 Pd   -0.04765    0.08250   -0.15543
 29 Au   -0.12978    0.11942   -0.24577
 30 Pd    0.02981   -0.01665    0.03600
 31 Pd   -0.01532    0.06536    0.02893
 32 Pd   -0.00183   -0.09909   -0.11042
 33 Pd    0.09748    0.04844   -0.07940
 34 Pd    0.02031   -0.04270   -0.09381
 35 Pd   -0.01246    0.01058   -0.07692
 36 Pd    0.00937   -0.07327    0.07306
 37 Pd   -0.00401   -0.00762    0.11231
 38 Pd   -0.08536   -0.07074    0.10330
 39 Pd   -0.03024    0.08293    0.03548
 40 Pd    0.02720   -0.15453    0.03178
 41 Pd    0.09256    0.00972   -0.01162
 42 Au    0.00155   -0.03913    0.16137
 43 Pd    0.04672    0.01196    0.06949
 44 Au    0.04212    0.04944    0.09574
 45 Pd   -0.01860   -0.00351   -0.05563
 46 Au   -0.04956    0.08978   -0.04826
 47 Pd   -0.13033    0.08973   -0.10063

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.273112   -0.005727   10.045106    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081514    2.201463   10.045284    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584661    4.034836   10.838505    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.821793    1.827972   10.734067    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249408    3.665325   11.598818    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473666    1.484321   11.570676    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960639    3.331178   12.466156    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.140608    1.111668   12.450836    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711444    2.962310   13.285281    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.894416    0.719581   13.293601    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386044    2.588720   14.108716    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.613875    0.366580   14.104343    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061701    2.207514   14.920986    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295424   -0.005910   14.931850    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792211    1.847904   15.748380    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583401    4.028390   15.719904    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513230    1.467374   16.558188    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280087    3.643401   16.536864    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175355    1.069465   17.407371    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.975340    3.265506   17.459274    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881382    0.707430   18.172026    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707098    2.916131   18.186554    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.583609    0.371514   19.014618    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384274    2.555291   18.953240    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.902630    4.392380   10.053770    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666628    6.582454   10.071215    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175477    8.428036   10.797516    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.379146    6.215284   10.755786    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.888175    8.054248   11.568625    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.081257    5.873370   11.541177    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544316    7.686099   12.456169    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.774485    5.506012   12.459734    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.273591    7.298971   13.308950    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489111    5.120147   13.297535    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977589    6.930634   14.118381    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169610    4.759754   14.119404    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678396    6.578480   14.894925    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871869    4.400235   14.880043    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378182    6.237947   15.716588    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161529    8.431055   15.759026    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.074404    5.870625   16.531710    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.870538    8.056788   16.558121    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.773273    5.508781   17.457947    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591874    7.710360   17.398626    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.474111    5.144631   18.249985    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285831    7.357340   18.167708    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.174529    4.784518   19.033302    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.943683    6.985297   18.974495    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:15:42  -139.182885  -2.15
iter:   2 23:17:12  -139.097265  -2.35  -2.22
iter:   3 23:18:43  -138.802212  -2.92  -2.34
iter:   4 23:20:13  -138.221265  -3.44  -2.34
iter:   5 23:21:44  -138.167882  -4.21  -2.76
iter:   6 23:23:00  -138.160215c -4.01  -3.02
iter:   7 23:24:16  -138.156532c -4.51  -3.10
iter:   8 23:25:41  -138.153027c -4.64  -3.21
iter:   9 23:27:05  -138.152868c -5.10  -3.37
iter:  10 23:28:30  -138.156334c -5.06  -3.51
iter:  11 23:29:53  -138.153156c -5.49  -3.50
iter:  12 23:31:19  -138.153124c -5.81  -3.62
iter:  13 23:32:45  -138.153015c -6.04  -3.82
iter:  14 23:34:12  -138.152605c -5.93  -3.91
iter:  15 23:35:43  -138.152448c -6.14  -4.12c
iter:  16 23:36:48  -138.152392c -6.65  -4.23c
iter:  17 23:37:53  -138.153120c -6.64  -4.27c
iter:  18 23:38:56  -138.152520c -6.87  -4.02c
iter:  19 23:40:07  -138.152553c -7.12  -4.37c
iter:  20 23:41:37  -138.152602c -7.26  -4.52c
iter:  21 23:43:07  -138.152585c -7.56c -4.64c

Converged after 21 iterations.

Dipole moment: (-159.675298, -3.032000, -0.085664) |e|*Ang

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

Kinetic:       -244.259819
Potential:      +42.869041
External:        +0.000000
XC:             +67.709032
Entropy (-ST):   -2.536936
Local:           -3.202372
--------------------------
Free energy:   -139.421053
Extrapolated:  -138.152585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41317    1.54986
  0   355     -0.38822    1.45691
  0   356     -0.37127    1.38736
  0   357     -0.32786    1.18929

  1   354     -0.32959    1.19763
  1   355     -0.32398    1.17056
  1   356     -0.30796    1.09186
  1   357     -0.28189    0.96181


Fermi level: -0.28953

No gap

Forces in eV/Ang:
  0 Pd   -0.01441   -0.02452    0.05562
  1 Pd    0.02942    0.01559    0.10425
  2 Pd    0.00746    0.00349    0.00946
  3 Au   -0.01794   -0.05951   -0.07613
  4 Pd   -0.00031    0.02080   -0.04677
  5 Pd   -0.01754   -0.00431   -0.07402
  6 Pd   -0.01681   -0.00925    0.02832
  7 Au   -0.00342   -0.00193    0.08639
  8 Pd   -0.04107   -0.05601   -0.03735
  9 Au    0.02104   -0.00463   -0.06874
 10 Pd   -0.02841    0.00359   -0.04270
 11 Au   -0.01607   -0.00786   -0.07745
 12 Pd    0.04941    0.01564    0.06826
 13 Pd   -0.00151   -0.01210   -0.00438
 14 Pd   -0.01644    0.01794   -0.03268
 15 Pd   -0.00576    0.02662    0.08444
 16 Pd   -0.00669   -0.04863   -0.09555
 17 Pd    0.03796    0.04324    0.02302
 18 Pd    0.02381    0.03165    0.05816
 19 Au   -0.00430    0.00410    0.11657
 20 Pd    0.02356    0.02425    0.00034
 21 Pd    0.01796   -0.00700   -0.01344
 22 Au   -0.02038   -0.01465    0.00189
 23 Pd    0.03295    0.01027   -0.05138
 24 Pd    0.07867   -0.03587    0.05629
 25 Pd    0.01628   -0.03819    0.03124
 26 Pd   -0.03383    0.05181    0.02322
 27 Au    0.01728    0.01323   -0.08832
 28 Pd   -0.04761    0.05976   -0.04779
 29 Au   -0.01520    0.01256   -0.10559
 30 Pd    0.03945    0.02484    0.07896
 31 Pd   -0.08304    0.01728    0.10230
 32 Pd    0.03553    0.00107   -0.07815
 33 Pd    0.02001    0.02118   -0.03277
 34 Pd   -0.00618    0.03683   -0.10279
 35 Pd    0.02087    0.00512   -0.09642
 36 Pd   -0.02460    0.01009    0.09811
 37 Pd   -0.00348   -0.03334    0.13505
 38 Pd   -0.02205   -0.05290    0.06997
 39 Pd    0.04379    0.00047   -0.10186
 40 Pd    0.04126   -0.08617   -0.01362
 41 Pd    0.07724   -0.02111   -0.09144
 42 Au   -0.00530   -0.01579    0.08707
 43 Pd   -0.02905   -0.02922    0.03740
 44 Au    0.00920    0.03547    0.06976
 45 Pd   -0.03757   -0.05638    0.00037
 46 Au   -0.04545    0.07065    0.00056
 47 Pd   -0.07940    0.04758   -0.02598

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.268338   -0.011752   10.064853    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088487    2.205248   10.074185    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585684    4.036329   10.845031    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.825455    1.815244   10.703191    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241067    3.671292   11.581267    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465462    1.488460   11.542026    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954890    3.334852   12.472796    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.132459    1.113378   12.466955    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708241    2.956082   13.278182    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899372    0.716719   13.282323    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382339    2.592857   14.102045    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.615977    0.366791   14.090990    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067247    2.211627   14.933660    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298741   -0.008096   14.933919    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789184    1.854909   15.745498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580197    4.034336   15.734857    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518132    1.458337   16.542778    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287101    3.647914   16.539775    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178553    1.068009   17.425757    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.974344    3.261168   17.499132    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882648    0.704992   18.167322    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.714433    2.911578   18.181903    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.578688    0.369895   19.014857    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.390701    2.555081   18.929244    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.924418    4.384822   10.075783    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669232    6.572303   10.093367    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169664    8.436605   10.798078    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.382800    6.213609   10.727335    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.882247    8.064710   11.544423    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.076637    5.880107   11.500355    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547972    7.688159   12.469698    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761426    5.512096   12.477595    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278099    7.291435   13.299119    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495318    5.122971   13.293867    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977753    6.929987   14.103073    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171164    4.760130   14.105730    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676710    6.575279   14.908984    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871311    4.395081   14.898437    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371615    6.229074   15.727119    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164995    8.433605   15.747241    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.081556    5.854133   16.525984    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885337    8.052643   16.543289    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.773232    5.507451   17.491181    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.593195    7.708539   17.410792    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.474527    5.154260   18.273884    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280081    7.353092   18.161743    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.165147    4.802046   19.035882    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.922097    6.999400   18.960848    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:45:21  -138.807689  -2.15
iter:   2 23:46:51  -140.142284  -2.42  -2.33
iter:   3 23:48:19  -138.876812  -2.74  -2.17
iter:   4 23:49:50  -138.233253  -3.47  -2.37
iter:   5 23:51:19  -138.216069  -3.96  -2.96
iter:   6 23:52:47  -138.205406c -4.31  -3.02
iter:   7 23:54:16  -138.203939c -4.38  -3.18
iter:   8 23:55:47  -138.202912c -4.86  -3.32
iter:   9 23:57:17  -138.203031c -5.12  -3.43
iter:  10 23:58:45  -138.202214c -5.19  -3.55
iter:  11 00:00:14  -138.203779c -5.45  -3.62
iter:  12 00:01:41  -138.202180c -5.78  -3.65
iter:  13 00:03:11  -138.202039c -6.04  -3.79
iter:  14 00:04:41  -138.201831c -6.17  -3.93
iter:  15 00:06:10  -138.201779c -6.24  -4.05c
iter:  16 00:07:38  -138.201611c -6.47  -4.20c
iter:  17 00:09:05  -138.202086c -6.72  -4.28c
iter:  18 00:10:20  -138.201647c -6.90  -4.13c
iter:  19 00:11:39  -138.201705c -7.04  -4.31c
iter:  20 00:13:03  -138.201716c -7.22  -4.44c
iter:  21 00:14:26  -138.201743c -7.53c -4.57c

Converged after 21 iterations.

Dipole moment: (-159.620791, -2.686222, -0.080193) |e|*Ang

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

Kinetic:       -245.297970
Potential:      +43.577290
External:        +0.000000
XC:             +67.969921
Entropy (-ST):   -2.529384
Local:           -3.186292
--------------------------
Free energy:   -139.466435
Extrapolated:  -138.201743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42006    1.54155
  0   355     -0.39537    1.44855
  0   356     -0.37874    1.37973
  0   357     -0.33630    1.18539

  1   354     -0.33835    1.19526
  1   355     -0.32986    1.15409
  1   356     -0.31615    1.08656
  1   357     -0.28957    0.95391


Fermi level: -0.29879

No gap

Forces in eV/Ang:
  0 Pd   -0.00511    0.00606    0.00485
  1 Pd   -0.01402    0.01157    0.01954
  2 Pd    0.00248   -0.00760    0.00927
  3 Au   -0.01181   -0.00633   -0.01466
  4 Pd    0.03578   -0.01633    0.00047
  5 Pd    0.03355   -0.02277    0.00852
  6 Pd    0.01628   -0.01168    0.05001
  7 Au    0.01235    0.03275    0.05897
  8 Pd   -0.04036    0.00608   -0.01298
  9 Au   -0.01845    0.04740   -0.04550
 10 Pd   -0.02247    0.02139   -0.01772
 11 Au   -0.02379   -0.00611   -0.07961
 12 Pd    0.01351    0.00121    0.04843
 13 Pd    0.00928   -0.02506    0.04272
 14 Pd    0.01136   -0.03177   -0.01951
 15 Pd    0.02786   -0.01225    0.01225
 16 Pd   -0.01500   -0.01148   -0.04735
 17 Pd    0.00806    0.01587   -0.03037
 18 Pd    0.02554    0.00429   -0.02770
 19 Au    0.00375    0.01692    0.05389
 20 Pd    0.02902    0.02533   -0.02939
 21 Pd    0.01664   -0.00665    0.00847
 22 Au    0.00367   -0.00928   -0.04177
 23 Pd   -0.00276    0.00581    0.02494
 24 Pd    0.02517   -0.02171   -0.00709
 25 Pd    0.00466   -0.00331   -0.00668
 26 Pd   -0.04466    0.02123   -0.00284
 27 Au    0.00159    0.02142   -0.02074
 28 Pd    0.00181   -0.00888   -0.00543
 29 Au    0.02574   -0.01990   -0.02694
 30 Pd    0.00760   -0.03035    0.03344
 31 Pd   -0.02579    0.00093    0.08593
 32 Pd    0.01119    0.01475   -0.05071
 33 Pd   -0.05222    0.01975   -0.00454
 34 Pd   -0.02014    0.01865   -0.05836
 35 Pd    0.01463    0.00488   -0.05127
 36 Pd   -0.01605    0.00854    0.05562
 37 Pd    0.00572   -0.00355    0.08780
 38 Pd    0.04415   -0.01001   -0.00399
 39 Pd    0.04123   -0.06247   -0.03863
 40 Pd    0.02396    0.01265   -0.02296
 41 Pd   -0.00956   -0.01508   -0.03199
 42 Au   -0.01814   -0.00515    0.04624
 43 Pd   -0.03735    0.00127    0.02346
 44 Au   -0.03557   -0.01513    0.03883
 45 Pd   -0.01780    0.00479   -0.02676
 46 Au   -0.01582    0.02244    0.02471
 47 Pd   -0.01245    0.02002   -0.00571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.265621   -0.013118   10.073360    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089090    2.208238   10.087462    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586370    4.035920   10.849502    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.826742    1.809981   10.688867    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241133    3.671935   11.574075    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465725    1.487993   11.531308    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954880    3.334963   12.481772    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.130272    1.118612   12.480332    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702746    2.955175   13.273667    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898972    0.722171   13.272456    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378851    2.597232   14.097508    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.614333    0.366935   14.076225    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069750    2.213047   14.943683    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301941   -0.011702   14.940840    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789899    1.853568   15.742844    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582198    4.035160   15.741685    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518976    1.453976   16.532827    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290317    3.650969   16.537046    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182528    1.066235   17.429282    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.974332    3.261682   17.522315    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886252    0.705696   18.160844    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.719903    2.908621   18.181009    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.577421    0.368397   19.009078    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392331    2.555337   18.921814    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.936040    4.379477   10.083901    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670393    6.568112   10.102989    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.162329    8.441464   10.797343    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.384643    6.214759   10.713947    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.881140    8.066781   11.533035    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.077411    5.881094   11.479810    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549468    7.683875   12.477779    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754944    5.514946   12.493859    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280326    7.289062   13.289644    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491178    5.126602   13.292073    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975503    6.930461   14.091144    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172967    4.760873   14.095427    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674764    6.573930   14.919955    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871930    4.393433   14.914744    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374682    6.225004   15.729698    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170268    8.427002   15.740764    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086778    5.850156   16.521059    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888726    8.049585   16.535507    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.770954    5.506374   17.510819    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.590227    7.709090   17.418761    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.469915    5.155705   18.288309    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276277    7.353893   18.154856    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.159969    4.811255   19.039953    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.912358    7.007586   18.953909    ( 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 00:16:28  -138.273116  -2.67
iter:   2 00:17:52  -138.284444  -3.38  -2.85
iter:   3 00:19:19  -138.298057c -3.83  -2.87
iter:   4 00:20:44  -138.220660c -4.25  -2.79
iter:   5 00:22:09  -138.218499c -4.76  -3.26
iter:   6 00:23:34  -138.217411c -4.90  -3.39
iter:   7 00:25:00  -138.216981c -5.07  -3.51
iter:   8 00:26:26  -138.216833c -5.36  -3.65
iter:   9 00:27:51  -138.217026c -5.64  -3.78
iter:  10 00:29:17  -138.216542c -5.71  -3.86
iter:  11 00:30:46  -138.217167c -6.04  -3.87
iter:  12 00:32:14  -138.216553c -6.30  -3.95
iter:  13 00:33:41  -138.216551c -6.57  -4.13c
iter:  14 00:35:09  -138.216464c -6.65  -4.24c
iter:  15 00:36:38  -138.216434c -6.66  -4.40c
iter:  16 00:38:07  -138.216364c -7.14  -4.54c
iter:  17 00:39:34  -138.216506c -7.33  -4.47c
iter:  18 00:41:00  -138.216384c -7.60c -4.55c

Converged after 18 iterations.

Dipole moment: (-159.324296, -2.341522, -0.077463) |e|*Ang

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

Kinetic:       -246.069870
Potential:      +44.186582
External:        +0.000000
XC:             +68.115295
Entropy (-ST):   -2.524807
Local:           -3.185986
--------------------------
Free energy:   -139.478787
Extrapolated:  -138.216384

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42440    1.53925
  0   355     -0.39988    1.44664
  0   356     -0.38268    1.37523
  0   357     -0.34101    1.18399

  1   354     -0.34375    1.19720
  1   355     -0.33317    1.14586
  1   356     -0.31971    1.07947
  1   357     -0.29410    0.95159


Fermi level: -0.30379

No gap

Forces in eV/Ang:
  0 Pd    0.00198    0.01726   -0.00065
  1 Pd   -0.01620    0.00542   -0.01130
  2 Pd    0.00838   -0.00430    0.00869
  3 Au   -0.00094    0.00337    0.00443
  4 Pd    0.02908    0.00245    0.02217
  5 Pd    0.03005   -0.01835    0.03361
  6 Pd    0.02871    0.02029    0.02371
  7 Au   -0.00335    0.00030    0.01714
  8 Pd   -0.02001    0.02607    0.01085
  9 Au   -0.02429    0.02245   -0.00389
 10 Pd   -0.02164    0.01961    0.00386
 11 Au   -0.00886   -0.01156   -0.02407
 12 Pd    0.01213   -0.00605    0.04191
 13 Pd   -0.00457   -0.02475    0.01991
 14 Pd    0.00812   -0.02967   -0.01351
 15 Pd    0.01934   -0.01178   -0.01106
 16 Pd   -0.00836    0.00736   -0.02649
 17 Pd   -0.00118    0.00653   -0.01208
 18 Pd    0.01129    0.01418   -0.04672
 19 Au    0.00154    0.01482    0.00967
 20 Pd    0.01405    0.02154   -0.02946
 21 Pd    0.00057   -0.00189    0.00822
 22 Au    0.00923   -0.00249   -0.03407
 23 Pd   -0.00315    0.00335    0.03021
 24 Pd   -0.00508   -0.01036   -0.01162
 25 Pd    0.00175    0.00230   -0.01798
 26 Pd   -0.02446    0.00896   -0.01370
 27 Au   -0.00574   -0.00140    0.00902
 28 Pd    0.00349   -0.02654    0.00419
 29 Au    0.03397   -0.03146    0.00638
 30 Pd    0.01415   -0.01926    0.00607
 31 Pd   -0.00978   -0.01847    0.02141
 32 Pd   -0.00140    0.01840   -0.02176
 33 Pd   -0.03342    0.00716    0.01154
 34 Pd   -0.02381    0.01849   -0.01900
 35 Pd    0.00415    0.00864   -0.01921
 36 Pd   -0.00958    0.01449    0.04150
 37 Pd    0.00825    0.00216    0.05008
 38 Pd    0.03212   -0.00283   -0.02666
 39 Pd    0.03290   -0.03856   -0.04368
 40 Pd    0.00597    0.02444   -0.00503
 41 Pd   -0.02471   -0.01186   -0.02982
 42 Au   -0.01071    0.00169    0.01769
 43 Pd   -0.01917   -0.01251    0.00593
 44 Au   -0.02172   -0.01421    0.00844
 45 Pd   -0.00739    0.00523   -0.01657
 46 Au   -0.01362    0.00838    0.01331
 47 Pd    0.00767    0.00055    0.01395

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.264866   -0.011435   10.076223    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087463    2.209972   10.090424    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587868    4.035312   10.852340    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.827444    1.808326   10.685004    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244150    3.673400   11.574429    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468681    1.485929   11.531820    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958605    3.337463   12.487348    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.129020    1.119758   12.487139    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698581    2.957493   13.273164    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.896193    0.726657   13.268446    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375216    2.600655   14.096254    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.612740    0.365952   14.068662    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072057    2.212514   14.952086    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302407   -0.015618   14.945168    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791098    1.849638   15.740412    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584770    4.034545   15.743359    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518405    1.453428   16.526698    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291285    3.653098   16.535748    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184962    1.067327   17.424788    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.974301    3.264218   17.531167    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889014    0.708140   18.154955    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.721795    2.907434   18.181487    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.578095    0.367646   19.002900    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392626    2.555821   18.922404    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.939317    4.376481   10.085387    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670870    6.566872   10.104353    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.157351    8.443884   10.795579    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.384911    6.214325   10.711122    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.880862    8.064414   11.529531    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.081060    5.878087   11.473618    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.552109    7.680096   12.480891    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751870    5.513663   12.500923    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280663    7.290155   13.283316    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486535    5.128911   13.292471    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971865    6.932788   14.084776    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173863    4.762350   14.089566    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673046    6.574962   14.929030    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873174    4.393249   14.926646    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379013    6.222951   15.727644    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175810    8.420924   15.733433    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089101    5.851086   16.519534    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887025    8.047311   16.529380    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.768954    5.505970   17.519336    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587284    7.707551   17.422089    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.466261    5.154559   18.293726    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274164    7.354695   18.150469    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.156380    4.815435   19.042263    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.909898    7.010419   18.953303    ( 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 00:43:09  -138.254422  -3.12
iter:   2 00:44:37  -138.360373  -3.68  -3.03
iter:   3 00:46:06  -138.260589c -3.97  -2.66
iter:   4 00:47:33  -138.224876c -4.69  -2.97
iter:   5 00:49:02  -138.223453c -5.27  -3.47
iter:   6 00:50:31  -138.222800c -5.40  -3.58
iter:   7 00:52:06  -138.222506c -5.49  -3.72
iter:   8 00:53:30  -138.222365c -5.81  -3.89
iter:   9 00:54:57  -138.223604c -5.94  -3.99
iter:  10 00:56:21  -138.222299c -6.31  -3.81
iter:  11 00:57:47  -138.222427c -6.34  -4.11c
iter:  12 00:59:14  -138.222406c -6.60  -4.32c
iter:  13 01:00:39  -138.222413c -6.96  -4.42c
iter:  14 01:01:55  -138.222328c -7.19  -4.52c
iter:  15 01:02:57  -138.222391c -7.28  -4.64c
iter:  16 01:04:00  -138.222244c -7.35  -4.66c
iter:  17 01:05:03  -138.222323c -7.81c -4.62c

Converged after 17 iterations.

Dipole moment: (-159.145546, -2.185201, -0.076215) |e|*Ang

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

Kinetic:       -246.299944
Potential:      +44.383652
External:        +0.000000
XC:             +68.148215
Entropy (-ST):   -2.522553
Local:           -3.192970
--------------------------
Free energy:   -139.483600
Extrapolated:  -138.222323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42596    1.54064
  0   355     -0.40090    1.44607
  0   356     -0.38347    1.37362
  0   357     -0.34269    1.18652

  1   354     -0.34550    1.20005
  1   355     -0.33363    1.14245
  1   356     -0.32029    1.07656
  1   357     -0.29574    0.95400


Fermi level: -0.30494

No gap

Forces in eV/Ang:
  0 Pd    0.00343    0.01084    0.00036
  1 Pd   -0.01034    0.00426   -0.00129
  2 Pd    0.00580   -0.00598    0.00481
  3 Au    0.00700    0.00123    0.01342
  4 Pd    0.01581   -0.00154    0.02518
  5 Pd    0.00926   -0.00162    0.03000
  6 Pd    0.00548    0.00728    0.01168
  7 Au   -0.00231    0.00969    0.00294
  8 Pd   -0.00052    0.01364    0.02395
  9 Au   -0.01205    0.00516   -0.00057
 10 Pd   -0.00137    0.00737    0.00942
 11 Au    0.00214   -0.00905   -0.00013
 12 Pd    0.00146    0.00354    0.00773
 13 Pd   -0.00925   -0.01233    0.00032
 14 Pd    0.00967   -0.00434   -0.00800
 15 Pd    0.00215   -0.00291   -0.00697
 16 Pd    0.00076    0.00883   -0.00741
 17 Pd   -0.00316    0.00325    0.00022
 18 Pd   -0.00145    0.00813   -0.03724
 19 Au   -0.00188    0.00890   -0.00474
 20 Pd    0.00033    0.00420   -0.02545
 21 Pd   -0.00485   -0.00061   -0.00303
 22 Au    0.00648    0.00120   -0.02280
 23 Pd    0.00185   -0.00290    0.00650
 24 Pd   -0.00026   -0.00735   -0.00971
 25 Pd    0.00107   -0.00500   -0.00554
 26 Pd   -0.00190   -0.00820   -0.00929
 27 Au    0.00136   -0.00392    0.01615
 28 Pd   -0.00140   -0.01969    0.00664
 29 Au    0.00716   -0.00459    0.00873
 30 Pd   -0.00309   -0.01323   -0.00092
 31 Pd    0.00751    0.00033    0.00154
 32 Pd   -0.00342    0.00500   -0.01125
 33 Pd   -0.01163    0.00308    0.01933
 34 Pd   -0.00571   -0.00381   -0.00765
 35 Pd    0.00454    0.00158    0.00972
 36 Pd   -0.00510    0.00152    0.00829
 37 Pd    0.00200    0.00816    0.01657
 38 Pd    0.00910   -0.00288   -0.02282
 39 Pd    0.00290   -0.01114   -0.02534
 40 Pd   -0.00693    0.00771    0.00150
 41 Pd   -0.01065   -0.00430   -0.01214
 42 Au   -0.00044    0.00157    0.00560
 43 Pd    0.00074   -0.01003   -0.00701
 44 Au   -0.00324   -0.00602   -0.01153
 45 Pd    0.00013    0.00634   -0.01739
 46 Au   -0.01255    0.00425    0.00075
 47 Pd    0.00355    0.00447    0.00953

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.380    36.379   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    158.541   158.541   1.3% ||
Hamiltonian:                                21.865     0.143   0.0% |
 Atomic:                                     2.547     1.143   0.0% |
  XC Correction:                             1.404     1.404   0.0% |
 Calculate atomic Hamiltonians:             13.429    13.429   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 5.670     5.670   0.0% |
LCAO initialization:                       136.857     0.413   0.0% |
 LCAO eigensolver:                           7.699     0.004   0.0% |
  Calculate projections:                     0.089     0.089   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.020     0.020   0.0% |
  Orbital Layouts:                           0.789     0.789   0.0% |
  Potential matrix:                          6.684     6.684   0.1% |
  Sum over cells:                            0.061     0.061   0.0% |
 LCAO to grid:                             127.255   127.255   1.1% |
 Set positions (LCAO WFS):                   1.491     0.301   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.839     0.839   0.0% |
  ST tci:                                    0.282     0.282   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.712     0.712   0.0% |
Redistribute:                                0.061     0.061   0.0% |
SCF-cycle:                               11524.470   523.508   4.4% |-|
 Davidson:                                9578.479  1812.730  15.2% |-----|
  Apply H:                                 997.010   976.354   8.2% |--|
   HMM T:                                   20.656    20.656   0.2% |
  Subspace diag:                          1637.726     0.048   0.0% |
   calc_h_matrix:                         1219.352   258.770   2.2% ||
    Apply H:                               960.582   939.200   7.9% |--|
     HMM T:                                 21.382    21.382   0.2% |
   diagonalize:                             32.771    32.771   0.3% |
   rotate_psi:                             385.556   385.556   3.2% ||
  calc. matrices:                         3525.086  1561.549  13.1% |----|
   Apply H:                               1963.536  1921.903  16.1% |-----|
    HMM T:                                  41.634    41.634   0.3% |
  diagonalize:                             937.346   937.346   7.9% |--|
  rotate_psi:                              668.581   668.581   5.6% |-|
 Density:                                  901.829     0.010   0.0% |
  Atomic density matrices:                   2.669     2.669   0.0% |
  Mix:                                     369.171   369.171   3.1% ||
  Multipole moments:                         0.129     0.129   0.0% |
  Pseudo density:                          529.850   529.841   4.4% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              484.912     2.866   0.0% |
  Atomic:                                   73.033    43.612   0.4% |
   XC Correction:                           29.421    29.421   0.2% |
  Calculate atomic Hamiltonians:           290.730   290.730   2.4% ||
  Communicate:                               0.180     0.180   0.0% |
  Poisson:                                   1.435     1.435   0.0% |
  XC 3D grid:                              116.668   116.668   1.0% |
 Orthonormalize:                            35.741     0.004   0.0% |
  calc_s_matrix:                             6.170     6.170   0.1% |
  inverse-cholesky:                          0.474     0.474   0.0% |
  projections:                              20.495    20.495   0.2% |
  rotate_psi_s:                              8.597     8.597   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      50.240    50.240   0.4% |
-------------------------------------------------------------------
Total:                                             11929.126 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 01:05:21 2023
