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

User:   lacmarco@node028.cluster
Date:   Fri Mar 24 16:02:50 2023
Arch:   x86_64
Pid:    64959
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 223.89 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             Au              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Au     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Au          
                PAu    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     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 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 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 Au     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 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 16:06:31  -176.905188
iter:   2 16:07:48  -166.012980  -1.33  -1.21
iter:   3 16:09:02  -178.869333  -1.40  -1.27
iter:   4 16:10:16  -162.769522  -1.25  -1.23
iter:   5 16:11:55  -151.708811  -0.63  -1.33
iter:   6 16:13:17  -143.011346  -1.73  -1.72
iter:   7 16:14:28  -139.415366  -2.06  -1.80
iter:   8 16:15:42  -138.043793  -2.22  -1.85
iter:   9 16:17:00  -137.442868  -2.08  -1.96
iter:  10 16:18:22  -137.712275  -2.60  -2.12
iter:  11 16:19:45  -137.792703c -3.06  -2.18
iter:  12 16:21:06  -137.230714  -3.46  -2.17
iter:  13 16:22:28  -137.044170  -2.81  -2.29
iter:  14 16:23:47  -136.953439c -3.19  -2.51
iter:  15 16:25:07  -136.917695c -3.68  -2.54
iter:  16 16:26:27  -136.898323c -3.98  -2.68
iter:  17 16:27:48  -136.921338c -3.62  -2.76
iter:  18 16:29:12  -136.884978c -4.33  -2.76
iter:  19 16:30:49  -136.878934c -4.58  -2.91
iter:  20 16:32:06  -136.879871c -4.65  -3.01
iter:  21 16:33:19  -136.878514c -4.87  -3.06
iter:  22 16:34:33  -136.879047c -5.35  -3.17
iter:  23 16:35:40  -136.876039c -4.89  -3.22
iter:  24 16:36:41  -136.875938c -5.54  -3.41
iter:  25 16:37:43  -136.875667c -5.87  -3.51
iter:  26 16:38:50  -136.878218c -5.39  -3.58
iter:  27 16:39:56  -136.875485c -5.81  -3.53
iter:  28 16:41:03  -136.875692c -5.86  -3.73
iter:  29 16:42:14  -136.875526c -6.66  -3.98
iter:  30 16:43:12  -136.875618c -6.42  -4.06c
iter:  31 16:44:15  -136.875567c -6.69  -4.15c
iter:  32 16:45:32  -136.875695c -6.97  -4.36c
iter:  33 16:46:30  -136.875455c -7.12  -4.38c
iter:  34 16:47:22  -136.875654c -7.51c -4.25c

Converged after 34 iterations.

Dipole moment: (-155.653329, 1.917887, 0.048718) |e|*Ang

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

Kinetic:       -220.946864
Potential:      +20.867072
External:        +0.000000
XC:             +67.993907
Entropy (-ST):   -2.639465
Local:           -3.470036
--------------------------
Free energy:   -138.195387
Extrapolated:  -136.875654

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36544    1.48599
  0   358     -0.36030    1.46612
  0   359     -0.33763    1.37285
  0   360     -0.31289    1.26180

  1   357     -0.30738    1.23596
  1   358     -0.29077    1.15613
  1   359     -0.26909    1.04903
  1   360     -0.24631    0.93522


Fermi level: -0.25928

No gap

Forces in eV/Ang:
  0 Pd    0.18747   -0.05891    0.30222
  1 Pd    0.20844   -0.10553    0.37678
  2 Pd   -0.10958    0.09109   -0.13312
  3 Pd   -0.23566    0.00960   -0.05945
  4 Au    0.21064    0.26284   -0.85490
  5 Au   -0.10355   -0.31105   -0.97280
  6 Pd   -0.04230    0.02877   -0.09020
  7 Pd    0.25021    0.03020   -0.31457
  8 Au   -0.38709    0.11147    0.08169
  9 Pd    0.08022    0.03890   -0.16295
 10 Au    0.16864    0.17110    0.54086
 11 Pd   -0.21289   -0.27959    0.10822
 12 Pd    0.20661    0.29105   -0.02683
 13 Au   -0.27290   -0.06447    0.11254
 14 Pd   -0.05847    0.23064    0.09718
 15 Pd    0.00866    0.10421    0.12360
 16 Pd    0.02796    0.10927    0.36154
 17 Pd    0.10061    0.02813    0.24526
 18 Pd   -0.00606    0.13019    0.50493
 19 Pd   -0.07408   -0.13774    0.24587
 20 Pd   -0.01664    0.12390    0.09794
 21 Pd    0.08234   -0.12016   -0.07661
 22 Pd   -0.01455    0.16897   -0.31876
 23 Pd   -0.08870    0.06742   -0.50422
 24 Pd    0.01426   -0.12630    0.40830
 25 Au    0.01545   -0.06554   -0.02292
 26 Pd    0.02067    0.07719    0.03692
 27 Pd    0.04623    0.04696   -0.02479
 28 Pd   -0.23409   -0.00160   -0.18412
 29 Pd    0.11701    0.04991   -0.29996
 30 Pd   -0.16003   -0.08000   -0.10433
 31 Pd   -0.19249    0.11912    0.07472
 32 Au    0.11281   -0.22413   -0.35807
 33 Pd   -0.10472    0.22129    0.11674
 34 Pd    0.21992   -0.18206   -0.15603
 35 Pd    0.26110    0.04100    0.30208
 36 Pd    0.05011   -0.13363   -0.32582
 37 Pd   -0.19256   -0.00277   -0.17129
 38 Pd   -0.12556   -0.29637    0.18634
 39 Au    0.04470    0.12751    0.22544
 40 Pd   -0.16884   -0.33296    0.11578
 41 Au    0.18376    0.14161    0.12612
 42 Au    0.11266   -0.25218    0.69833
 43 Pd    0.24641    0.00681    0.45428
 44 Pd    0.19041   -0.05732   -0.08145
 45 Pd   -0.04118   -0.10098    0.04229
 46 Pd   -0.09401    0.05533   -0.48340
 47 Pd   -0.22887    0.04622   -0.20522

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299633   -0.005891   10.030222    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096916    2.188092   10.037678    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577148    4.039958   10.806075    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769355    1.833164   10.813442    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.301950    3.690693   11.553283    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.475345    1.434658   11.541494    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969435    3.300844   12.449139    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.203500    1.102343   12.426702    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.651805    2.942674   13.285715    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903349    0.736772   13.261252    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.400157    2.582196   14.151020    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566818    0.338482   14.107755    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.096733    2.227750   14.913637    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.253596   -0.006447   14.927573    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787073    1.855268   15.745424    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588972    4.041270   15.748067    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488496    1.476691   16.591247    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290947    3.667221   16.579619    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177873    1.112342   17.424973    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966257    3.284194   17.399066    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893663    0.745271   18.203660    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698748    2.919510   18.186205    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586652    0.383337   18.981377    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374423    2.571828   18.962831    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872684    4.384660   10.040830    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.667989    6.589381    9.997708    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180546    8.435858   10.823079    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387916    6.234190   10.816908    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.847849    8.061539   11.620361    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.087773    5.868045   11.608777    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548034    7.687257   12.447727    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749602    5.508525   12.465632    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.292167    7.306404   13.241739    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.475227    5.152301   13.289221    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.995657    6.944170   14.081330    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.204589    4.767831   14.127141    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671455    6.582572   14.883737    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852002    4.397013   14.899190    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370737    6.199857   15.754340    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.182948    8.440890   15.758251    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.059188    5.829758   16.566671    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.889634    8.075860   16.567705    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.780118    5.471395   17.444312    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588678    7.695939   17.419908    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.504741    5.124439   18.185722    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276768    7.318718   18.198095    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.169078    4.769264   18.964912    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.950778    6.966998   18.992731    ( 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 16:49:06  -148.041721  -1.26
iter:   2 16:50:05  -178.502018  -1.17  -1.76
iter:   3 16:51:05  -142.863569  -1.61  -1.47
iter:   4 16:52:19  -138.780445  -2.24  -1.95
iter:   5 16:53:37  -138.053513  -2.67  -2.20
iter:   6 16:54:54  -137.574968  -3.47  -2.26
iter:   7 16:56:14  -137.392419  -2.91  -2.48
iter:   8 16:57:34  -137.326196c -3.84  -2.60
iter:   9 16:58:46  -137.299408c -3.47  -2.73
iter:  10 17:00:13  -137.290292c -4.11  -2.89
iter:  11 17:01:32  -137.298999c -4.57  -2.99
iter:  12 17:02:37  -137.290329c -4.74  -2.92
iter:  13 17:03:37  -137.281703c -4.51  -3.06
iter:  14 17:04:42  -137.282772c -4.77  -3.26
iter:  15 17:05:52  -137.283366c -5.08  -3.34
iter:  16 17:07:07  -137.282002c -5.45  -3.45
iter:  17 17:08:23  -137.281859c -5.24  -3.55
iter:  18 17:09:36  -137.285861c -5.37  -3.54
iter:  19 17:10:44  -137.281278c -5.73  -3.43
iter:  20 17:11:58  -137.281241c -6.18  -3.89
iter:  21 17:13:11  -137.281262c -6.35  -3.95
iter:  22 17:14:11  -137.280967c -6.37  -3.98
iter:  23 17:15:24  -137.280850c -6.63  -4.12c
iter:  24 17:16:40  -137.281210c -6.99  -4.22c
iter:  25 17:18:06  -137.280821c -7.02  -4.10c
iter:  26 17:19:32  -137.280876c -7.13  -4.29c
iter:  27 17:21:01  -137.280920c -7.26  -4.36c
iter:  28 17:22:19  -137.280887c -7.31  -4.46c
iter:  29 17:23:37  -137.280897c -7.49c -4.49c

Converged after 29 iterations.

Dipole moment: (-152.686296, 2.964679, 0.054151) |e|*Ang

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

Kinetic:       -229.491472
Potential:      +28.202619
External:        +0.000000
XC:             +68.736748
Entropy (-ST):   -2.642281
Local:           -3.407651
--------------------------
Free energy:   -138.602037
Extrapolated:  -137.280897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36864    1.47480
  0   358     -0.36105    1.44489
  0   359     -0.33738    1.34518
  0   360     -0.32102    1.27120

  1   357     -0.31294    1.23337
  1   358     -0.29235    1.13398
  1   359     -0.27705    1.05823
  1   360     -0.25021    0.92425


Fermi level: -0.26539

No gap

Forces in eV/Ang:
  0 Pd    0.18556   -0.12868    0.06212
  1 Pd    0.15884   -0.08451    0.05659
  2 Pd   -0.01103   -0.01010    0.03502
  3 Pd   -0.03023    0.00045   -0.05611
  4 Au   -0.13133    0.05025   -0.25931
  5 Au   -0.08985    0.13188   -0.25167
  6 Pd   -0.14619    0.08241    0.03156
  7 Pd   -0.12678    0.09374    0.13013
  8 Au    0.23759   -0.06614   -0.07205
  9 Pd   -0.00905   -0.07758    0.04963
 10 Au   -0.05336    0.02453   -0.26879
 11 Pd   -0.04625    0.10728   -0.09928
 12 Pd    0.05130   -0.04357    0.01460
 13 Au    0.08304   -0.03806    0.02877
 14 Pd   -0.00254    0.10006    0.05325
 15 Pd   -0.11068    0.05759    0.04426
 16 Pd    0.03866    0.00300    0.01412
 17 Pd    0.09295   -0.07362    0.04302
 18 Pd    0.05469   -0.00046    0.25279
 19 Pd    0.02769   -0.08363    0.19177
 20 Pd   -0.03720    0.07058    0.10893
 21 Pd   -0.01606   -0.03823    0.02815
 22 Pd   -0.01804    0.08259   -0.06818
 23 Pd   -0.04278    0.06926   -0.14780
 24 Pd    0.02130   -0.05477    0.19956
 25 Au   -0.01390   -0.02653   -0.03313
 26 Pd    0.07292   -0.03123   -0.09646
 27 Pd   -0.01375    0.00709   -0.11791
 28 Pd   -0.12023    0.00109   -0.19031
 29 Pd    0.04940    0.03650   -0.23453
 30 Pd   -0.08289    0.06812   -0.02803
 31 Pd   -0.05868    0.05753   -0.05505
 32 Au    0.05382    0.00177    0.13488
 33 Pd    0.05406   -0.12675   -0.05421
 34 Pd   -0.04318   -0.00405    0.06878
 35 Pd   -0.00096    0.02844   -0.05970
 36 Pd   -0.05516   -0.11884    0.13023
 37 Pd    0.00390    0.11474    0.15864
 38 Pd   -0.01095    0.02948   -0.01692
 39 Au   -0.07608   -0.02721   -0.07171
 40 Pd    0.13167    0.00431   -0.02856
 41 Au    0.10760   -0.20029   -0.02928
 42 Au    0.00403   -0.02341    0.30564
 43 Pd    0.10313   -0.05316    0.25823
 44 Pd    0.03501   -0.01166    0.04494
 45 Pd   -0.02011    0.02382    0.03757
 46 Pd   -0.03480    0.01577   -0.15852
 47 Pd   -0.16715    0.06165   -0.15961

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.325793   -0.022355   10.044632    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120442    2.175702   10.053199    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573270    4.040925   10.807034    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.760251    1.833443   10.805466    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.291538    3.702782   11.502731    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.462376    1.442764   11.489054    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951312    3.311176   12.450707    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.194556    1.114036   12.434520    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.670498    2.937558   13.279204    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904183    0.728603   13.263220    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.397887    2.589108   14.132301    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.556375    0.344449   14.098681    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.107618    2.229517   14.914713    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.256882   -0.012426   14.933599    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785395    1.872432   15.753955    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576213    4.050476   15.756168    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493685    1.479622   16.601434    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304208    3.659263   16.590447    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184136    1.115360   17.466501    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.967751    3.271147   17.427332    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888913    0.756464   18.218731    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698810    2.912196   18.187694    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584195    0.396999   18.965867    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367318    2.581533   18.933618    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875515    4.375264   10.073842    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666726    6.584727    9.993286    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.189575    8.434022   10.812651    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387396    6.236129   10.802512    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.828240    8.061629   11.593724    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.096321    5.873499   11.574226    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534548    7.693347   12.441980    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.738186    5.518075   12.460948    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.301133    7.301320   13.249087    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479088    5.142677   13.285627    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.995790    6.939398   14.085704    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.210639    4.772130   14.127278    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666176    6.565498   14.891302    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.847913    4.410387   14.913730    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366490    6.196315   15.756757    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.175092    8.440713   15.755172    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.070625    5.822404   16.566057    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.906575    8.055742   16.567252    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.783249    5.462700   17.496595    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.606574    7.689873   17.460877    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.513336    5.121721   18.189063    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273440    7.319125   18.203494    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.162783    4.772417   18.934935    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.925797    6.975310   18.969192    ( 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 17:25:31  -141.699333  -1.79
iter:   2 17:26:44  -165.012527  -1.47  -1.94
iter:   3 17:28:02  -140.002099  -1.96  -1.58
iter:   4 17:29:21  -137.779192  -2.54  -2.14
iter:   5 17:30:38  -137.530057  -3.18  -2.51
iter:   6 17:31:55  -137.479512c -3.95  -2.65
iter:   7 17:33:13  -137.424408c -3.80  -2.77
iter:   8 17:34:32  -137.420193c -4.45  -2.97
iter:   9 17:35:49  -137.411802c -4.20  -3.03
iter:  10 17:37:07  -137.410331c -4.69  -3.23
iter:  11 17:38:24  -137.409966c -5.11  -3.33
iter:  12 17:39:41  -137.410868c -4.92  -3.43
iter:  13 17:40:59  -137.409293c -5.43  -3.35
iter:  14 17:42:16  -137.408604c -5.81  -3.69
iter:  15 17:43:32  -137.408487c -5.68  -3.70
iter:  16 17:44:50  -137.408142c -6.01  -3.89
iter:  17 17:46:07  -137.408290c -6.14  -3.97
iter:  18 17:47:25  -137.408068c -6.59  -4.10c
iter:  19 17:48:43  -137.408489c -6.55  -4.09c
iter:  20 17:50:01  -137.408120c -6.90  -4.10c
iter:  21 17:51:18  -137.408207c -6.99  -4.34c
iter:  22 17:52:35  -137.408141c -7.03  -4.44c
iter:  23 17:53:52  -137.408197c -7.50c -4.53c

Converged after 23 iterations.

Dipole moment: (-151.887948, 3.864205, 0.053921) |e|*Ang

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

Kinetic:       -232.409599
Potential:      +30.476212
External:        +0.000000
XC:             +69.301274
Entropy (-ST):   -2.632437
Local:           -3.459865
--------------------------
Free energy:   -138.724415
Extrapolated:  -137.408197

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37878    1.47600
  0   358     -0.36731    1.43046
  0   359     -0.34049    1.31524
  0   360     -0.33227    1.27775

  1   357     -0.31919    1.21638
  1   358     -0.29750    1.11094
  1   359     -0.28591    1.05344
  1   360     -0.25665    0.90745


Fermi level: -0.27522

No gap

Forces in eV/Ang:
  0 Pd    0.12128   -0.07042    0.01179
  1 Pd    0.05280   -0.06624   -0.01956
  2 Pd   -0.01904    0.01819   -0.00197
  3 Pd    0.03235   -0.01055    0.01774
  4 Au   -0.05018   -0.01172   -0.13503
  5 Au   -0.00989    0.03458   -0.14491
  6 Pd   -0.02994    0.03562    0.15583
  7 Pd   -0.12722    0.02991    0.12809
  8 Au   -0.00744   -0.00128   -0.04295
  9 Pd   -0.02172    0.01616    0.01584
 10 Au    0.01599   -0.03597   -0.12963
 11 Pd    0.05943    0.05487   -0.05907
 12 Pd   -0.04593   -0.04475    0.06270
 13 Au   -0.04231    0.02597    0.07177
 14 Pd    0.01817   -0.05367    0.02175
 15 Pd   -0.00660   -0.02138    0.01826
 16 Pd    0.05265   -0.05951   -0.22576
 17 Pd    0.02421   -0.07762   -0.22066
 18 Pd    0.04794   -0.06993    0.09784
 19 Pd    0.04307   -0.01953    0.12294
 20 Pd    0.00254   -0.02825    0.00513
 21 Pd   -0.03207    0.01303    0.07218
 22 Pd   -0.03491    0.01375    0.01717
 23 Pd   -0.02701    0.05402    0.07662
 24 Pd    0.02859   -0.03240    0.02606
 25 Au   -0.01159   -0.00286   -0.02784
 26 Pd    0.00895   -0.05705   -0.01527
 27 Pd   -0.00017    0.02843   -0.02861
 28 Pd   -0.00498    0.02522   -0.11058
 29 Pd   -0.07951    0.04610   -0.11793
 30 Pd   -0.03694    0.05358    0.05206
 31 Pd    0.02061    0.00726    0.04771
 32 Au   -0.04469    0.01089   -0.02948
 33 Pd    0.04350   -0.01133   -0.07241
 34 Pd   -0.04150    0.05024    0.01046
 35 Pd   -0.06445   -0.02907   -0.10482
 36 Pd    0.00726    0.01273    0.11865
 37 Pd    0.07798   -0.00736    0.09984
 38 Pd    0.02747    0.01580   -0.01340
 39 Au    0.04409    0.00474    0.07631
 40 Pd    0.07747    0.05693   -0.08342
 41 Au    0.03120   -0.03789   -0.07976
 42 Au    0.00465    0.00045    0.20894
 43 Pd    0.02311   -0.00994    0.11623
 44 Pd   -0.02684    0.00032    0.04575
 45 Pd    0.00855    0.05554    0.00019
 46 Pd    0.00703    0.01667    0.02986
 47 Pd   -0.11250    0.07525   -0.03997

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356834   -0.040365   10.056071    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.140704    2.159542   10.061456    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.567583    4.045007   10.805653    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.758249    1.832154   10.803860    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.282160    3.709371   11.451445    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.454104    1.447742   11.434176    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938598    3.321151   12.472814    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175170    1.123799   12.452805    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.673182    2.936409   13.271101    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902332    0.727806   13.264504    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.401121    2.588895   14.111610    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.557949    0.351775   14.087439    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.108111    2.227159   14.923911    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.249112   -0.012032   14.947855    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786613    1.874828   15.761924    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569785    4.052605   15.763747    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503856    1.473573   16.577480    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314637    3.644923   16.566182    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193710    1.108088   17.504496    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973764    3.261063   17.460197    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887014    0.758696   18.227171    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695155    2.909507   18.197870    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577926    0.406875   18.957930    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359311    2.594324   18.926146    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881033    4.365051   10.096674    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664680    6.581534    9.987082    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.195045    8.425880   10.806315    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387671    6.241608   10.791817    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.816287    8.065283   11.564055    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.089934    5.883093   11.538720    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.521510    7.702816   12.445780    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.733974    5.524651   12.466627    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.299898    7.298114   13.243969    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485849    5.139361   13.274955    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.992375    6.942476   14.087343    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.206973    4.770287   14.115679    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665488    6.558349   14.907988    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855166    4.415140   14.932515    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367161    6.193666   15.758006    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178521    8.442772   15.767392    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.084859    5.823597   16.555090    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.920567    8.043107   16.557000    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.786571    5.456093   17.557501    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.620531    7.685868   17.500702    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.515395    5.119926   18.196186    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272748    7.326154   18.206362    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.159974    4.776826   18.920629    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.896065    6.990310   18.950809    ( 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 17:55:48  -138.825041  -1.94
iter:   2 17:57:04  -138.636212  -2.21  -2.17
iter:   3 17:58:18  -138.614777c -2.81  -2.30
iter:   4 17:59:31  -137.558402  -3.28  -2.21
iter:   5 18:01:18  -137.498812  -4.00  -2.72
iter:   6 18:02:28  -137.491385c -4.21  -2.97
iter:   7 18:03:40  -137.485181c -4.42  -3.04
iter:   8 18:04:57  -137.482750c -4.46  -3.18
iter:   9 18:06:20  -137.481460c -4.82  -3.32
iter:  10 18:07:46  -137.487913c -4.83  -3.40
iter:  11 18:09:04  -137.481249c -5.25  -3.34
iter:  12 18:10:26  -137.481039c -5.51  -3.54
iter:  13 18:11:38  -137.480952c -5.69  -3.77
iter:  14 18:13:02  -137.480525c -5.92  -3.87
iter:  15 18:14:25  -137.480478c -5.98  -4.01c
iter:  16 18:15:35  -137.480321c -6.33  -4.11c
iter:  17 18:16:56  -137.480876c -6.63  -4.21c
iter:  18 18:18:06  -137.480378c -6.86  -4.03c
iter:  19 18:19:33  -137.480420c -7.02  -4.34c
iter:  20 18:20:57  -137.480426c -6.85  -4.43c
iter:  21 18:22:08  -137.480462c -7.40c -4.54c

Converged after 21 iterations.

Dipole moment: (-151.104012, 4.659061, 0.054583) |e|*Ang

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

Kinetic:       -236.390288
Potential:      +33.661440
External:        +0.000000
XC:             +70.012431
Entropy (-ST):   -2.617076
Local:           -3.455507
--------------------------
Free energy:   -138.789000
Extrapolated:  -137.480462

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39089    1.47784
  0   358     -0.37751    1.42461
  0   359     -0.34854    1.29899
  0   360     -0.34433    1.27972

  1   357     -0.32915    1.20841
  1   358     -0.30624    1.09664
  1   359     -0.29587    1.04505
  1   360     -0.26427    0.88756


Fermi level: -0.28685

No gap

Forces in eV/Ang:
  0 Pd    0.01746    0.00817   -0.01129
  1 Pd   -0.02841   -0.02916    0.01542
  2 Pd   -0.00971    0.03904   -0.03047
  3 Pd    0.03326   -0.00878    0.04584
  4 Au    0.04702   -0.07161   -0.03827
  5 Au    0.05908   -0.02977   -0.04581
  6 Pd   -0.01414   -0.00489    0.07076
  7 Pd   -0.03669   -0.01198    0.01566
  8 Au   -0.04759    0.02064    0.01814
  9 Pd   -0.04343    0.02882    0.01073
 10 Au   -0.04613   -0.00194   -0.13027
 11 Pd    0.02935    0.00795   -0.08344
 12 Pd   -0.01666   -0.04394    0.08244
 13 Au    0.04436   -0.04775    0.05923
 14 Pd    0.03271   -0.08154   -0.01644
 15 Pd    0.04857   -0.04760   -0.00880
 16 Pd   -0.00735   -0.01457   -0.05935
 17 Pd   -0.00159   -0.00374   -0.08919
 18 Pd   -0.03105   -0.01671    0.00291
 19 Pd   -0.00121    0.04511    0.02441
 20 Pd    0.05202   -0.03847   -0.00822
 21 Pd    0.02522   -0.01457    0.03938
 22 Pd   -0.01792   -0.01436   -0.01522
 23 Pd   -0.01025    0.00759    0.02645
 24 Pd   -0.00237   -0.01840   -0.03634
 25 Au    0.00368    0.02452    0.01350
 26 Pd   -0.01649   -0.00241    0.03017
 27 Pd   -0.03707   -0.01044   -0.00415
 28 Pd    0.07805    0.00597   -0.00780
 29 Pd   -0.05511   -0.01860    0.00012
 30 Pd   -0.01495    0.01509    0.03808
 31 Pd    0.01905    0.02559    0.07399
 32 Au   -0.07152    0.07427    0.00710
 33 Pd   -0.01694    0.03108   -0.02615
 34 Pd   -0.02210    0.03932   -0.08107
 35 Pd   -0.02249    0.00049   -0.09996
 36 Pd    0.04704    0.03530    0.06135
 37 Pd    0.04612   -0.04711    0.06907
 38 Pd    0.04120    0.01507   -0.01731
 39 Au    0.01302   -0.00033   -0.00076
 40 Pd    0.00094   -0.00856   -0.05448
 41 Au    0.03908    0.03571   -0.01097
 42 Au   -0.02509    0.05780    0.07836
 43 Pd   -0.06333    0.01663    0.01189
 44 Pd    0.00532   -0.00489   -0.00192
 45 Pd   -0.00773   -0.00374    0.00170
 46 Pd   -0.00136    0.00528    0.01579
 47 Pd   -0.01700    0.05840    0.03576

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.368516   -0.044976   10.058981    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.144252    2.151104   10.067285    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564675    4.050878   10.801579    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.760647    1.830852   10.808210    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.285089    3.703484   11.429540    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.458139    1.445723   11.410283    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932048    3.323807   12.486064    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165928    1.125700   12.459010    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.669745    2.938223   13.271044    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896735    0.730259   13.266186    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.395874    2.589637   14.089493    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.560411    0.354680   14.073806    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.107684    2.221714   14.936097    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.253283   -0.018717   14.958882    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790665    1.867489   15.762587    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573000    4.048334   15.765258    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505599    1.471045   16.567017    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318227    3.640689   16.551908    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192483    1.105084   17.517940    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974904    3.262960   17.473420    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892521    0.755850   18.229769    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697671    2.906138   18.204881    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574147    0.408878   18.952245    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355498    2.599043   18.923861    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882183    4.359470   10.101109    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664597    6.583324    9.986980    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.195205    8.423833   10.807571    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383080    6.241661   10.787389    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.821016    8.066750   11.553788    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.082993    5.883375   11.527204    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.515264    7.707231   12.450454    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.733920    5.530432   12.476447    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.291965    7.305904   13.244438    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485441    5.141594   13.269272    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.989176    6.947213   14.077954    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.204454    4.770565   14.101250    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670606    6.559096   14.919535    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861642    4.411862   14.946452    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371781    6.194307   15.756567    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.179873    8.443230   15.769509    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089026    5.821531   16.546188    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.930462    8.042711   16.553692    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.784588    5.460688   17.586352    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.617826    7.686408   17.515505    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.517714    5.118573   18.197678    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271194    7.327016   18.207849    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.158382    4.778791   18.915604    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.884804    7.001602   18.948546    ( 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 18:24:03  -137.706432  -2.57
iter:   2 18:25:23  -137.748803  -2.99  -2.59
iter:   3 18:26:38  -137.859861c -3.44  -2.64
iter:   4 18:27:53  -137.520997c -3.87  -2.45
iter:   5 18:29:05  -137.508700c -4.71  -3.08
iter:   6 18:30:17  -137.505952c -4.70  -3.26
iter:   7 18:31:29  -137.504571c -5.06  -3.40
iter:   8 18:32:44  -137.503925c -5.12  -3.53
iter:   9 18:33:56  -137.503672c -5.65  -3.66
iter:  10 18:35:09  -137.503722c -5.56  -3.75
iter:  11 18:36:21  -137.503476c -5.86  -3.89
iter:  12 18:37:39  -137.504680c -6.10  -3.99
iter:  13 18:38:53  -137.503463c -6.46  -3.83
iter:  14 18:40:05  -137.503512c -6.50  -4.16c
iter:  15 18:41:17  -137.503445c -6.57  -4.30c
iter:  16 18:42:30  -137.503460c -7.06  -4.43c
iter:  17 18:43:43  -137.503420c -7.30  -4.49c
iter:  18 18:44:52  -137.503526c -7.40c -4.54c

Converged after 18 iterations.

Dipole moment: (-150.630557, 5.268450, 0.051422) |e|*Ang

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

Kinetic:       -238.259127
Potential:      +35.187637
External:        +0.000000
XC:             +70.317771
Entropy (-ST):   -2.609869
Local:           -3.444873
--------------------------
Free energy:   -138.808461
Extrapolated:  -137.503526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39758    1.47893
  0   358     -0.38528    1.43016
  0   359     -0.35468    1.29776
  0   360     -0.35181    1.28465

  1   357     -0.33560    1.20860
  1   358     -0.31182    1.09253
  1   359     -0.30233    1.04529
  1   360     -0.26826    0.87565


Fermi level: -0.29326

No gap

Forces in eV/Ang:
  0 Pd   -0.01392    0.01816   -0.03257
  1 Pd   -0.00968   -0.01422    0.00312
  2 Pd    0.00508    0.00074   -0.00627
  3 Pd    0.01943    0.00185    0.04084
  4 Au    0.01304   -0.02706   -0.01290
  5 Au    0.03087    0.00135   -0.01811
  6 Pd    0.02200   -0.01687    0.01055
  7 Pd    0.01187   -0.02222    0.00255
  8 Au   -0.04274    0.02406    0.00093
  9 Pd   -0.02081    0.02351   -0.00135
 10 Au   -0.01042   -0.02048   -0.04091
 11 Pd    0.01935   -0.00948   -0.03212
 12 Pd   -0.03447   -0.00325    0.04266
 13 Au   -0.00297    0.02151    0.03013
 14 Pd    0.02233   -0.04698   -0.00119
 15 Pd    0.03615   -0.01612    0.00910
 16 Pd    0.01109    0.02150   -0.02744
 17 Pd   -0.02171    0.00683   -0.03393
 18 Pd   -0.02311    0.00709   -0.01035
 19 Pd    0.00790    0.02035    0.00197
 20 Pd    0.00758    0.00210   -0.02229
 21 Pd    0.00454    0.02360    0.00090
 22 Pd    0.00893   -0.01784    0.02250
 23 Pd    0.01204   -0.01175    0.00845
 24 Pd   -0.01773   -0.00424   -0.00960
 25 Au   -0.00588    0.02255    0.01745
 26 Pd    0.00862   -0.00190    0.03835
 27 Pd   -0.01281   -0.03162    0.02116
 28 Pd    0.02886   -0.00296    0.01202
 29 Pd   -0.01884   -0.01552    0.03060
 30 Pd    0.01711   -0.00572    0.01806
 31 Pd   -0.00320   -0.00744    0.03241
 32 Au   -0.04052    0.03036   -0.01559
 33 Pd   -0.01999    0.02840   -0.00662
 34 Pd   -0.00208    0.01330   -0.03671
 35 Pd   -0.00530    0.00743   -0.04189
 36 Pd    0.01618    0.00540    0.03320
 37 Pd    0.00942   -0.01629    0.03905
 38 Pd    0.03012   -0.02043    0.00480
 39 Au    0.04382   -0.02266    0.02101
 40 Pd   -0.00870    0.00797   -0.02004
 41 Au   -0.01971    0.01043   -0.03424
 42 Au   -0.00644    0.02220    0.02584
 43 Pd   -0.03463    0.00384   -0.00242
 44 Pd   -0.00635    0.00512   -0.02348
 45 Pd   -0.02088   -0.01109   -0.00527
 46 Pd    0.00240    0.00178    0.01123
 47 Pd    0.01512    0.01603    0.04652

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.370267   -0.044314   10.055511    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.144670    2.146866   10.069191    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564698    4.052130   10.800125    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.763656    1.830827   10.814324    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.286568    3.698852   11.421679    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.462611    1.446395   11.401366    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932742    3.322606   12.490565    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164691    1.123685   12.461606    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.664793    2.941426   13.270661    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892664    0.733474   13.266704    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.393016    2.587111   14.077477    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.563335    0.354759   14.065935    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.103173    2.219784   14.944551    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.254290   -0.017397   14.965468    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794542    1.860143   15.762895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577870    4.045589   15.767074    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507738    1.473396   16.560992    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316609    3.640217   16.544419    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189471    1.105348   17.520889    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976429    3.265601   17.477675    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894464    0.755946   18.227956    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698671    2.908431   18.206698    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574439    0.407371   18.953758    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356069    2.598888   18.923749    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880167    4.357394   10.101924    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.663683    6.586598    9.989103    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.196868    8.422902   10.812412    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380295    6.237438   10.788585    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.825196    8.066678   11.552051    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.079231    5.881579   11.527466    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.515772    7.707851   12.453753    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.733155    5.530966   12.482555    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.285109    7.311699   13.243314    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483033    5.145066   13.266783    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.987890    6.950041   14.071493    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.203115    4.771782   14.092071    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673512    6.559270   14.927394    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864376    4.409689   14.955738    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376799    6.191919   15.756771    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.185641    8.440060   15.772357    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089621    5.822310   16.541364    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.930507    8.042734   16.548101    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.783310    5.464552   17.597779    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.613186    7.686700   17.519867    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.517502    5.118924   18.195131    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267926    7.325896   18.207670    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.158180    4.779540   18.915198    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.883433    7.006551   18.953394    ( 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 18:46:14  -137.830832  -3.07
iter:   2 18:47:07  -144.485147  -2.39  -2.46
iter:   3 18:47:56  -137.754151  -2.85  -1.87
iter:   4 18:49:24  -137.526284  -3.64  -2.62
iter:   5 18:50:49  -137.512662c -4.40  -3.22
iter:   6 18:51:59  -137.511556c -5.13  -3.53
iter:   7 18:53:12  -137.511249c -5.28  -3.60
iter:   8 18:54:30  -137.510625c -5.63  -3.77
iter:   9 18:55:50  -137.511511c -6.03  -3.85
iter:  10 18:56:58  -137.510625c -6.13  -3.87
iter:  11 18:58:10  -137.510743c -6.20  -4.09c
iter:  12 18:59:24  -137.510666c -6.58  -4.26c
iter:  13 19:00:30  -137.510606c -6.95  -4.38c
iter:  14 19:01:35  -137.510621c -7.08  -4.52c
iter:  15 19:02:50  -137.510530c -7.21  -4.68c
iter:  16 19:04:07  -137.510658c -7.74c -4.67c

Converged after 16 iterations.

Dipole moment: (-150.746447, 5.280599, 0.051029) |e|*Ang

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

Kinetic:       -238.969463
Potential:      +35.780272
External:        +0.000000
XC:             +70.424592
Entropy (-ST):   -2.607887
Local:           -3.442115
--------------------------
Free energy:   -138.814601
Extrapolated:  -137.510658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39914    1.47927
  0   358     -0.38731    1.43243
  0   359     -0.35662    1.29992
  0   360     -0.35414    1.28858

  1   357     -0.33727    1.20954
  1   358     -0.31334    1.09278
  1   359     -0.30379    1.04525
  1   360     -0.26864    0.87028


Fermi level: -0.29473

No gap

Forces in eV/Ang:
  0 Pd   -0.00108   -0.00246   -0.01823
  1 Pd    0.01212   -0.01350    0.00086
  2 Pd   -0.00892    0.00149   -0.00786
  3 Pd    0.00568    0.00246    0.00867
  4 Au    0.00949   -0.00513   -0.00212
  5 Au    0.00798   -0.00247   -0.00884
  6 Pd   -0.00293   -0.00952    0.00109
  7 Pd    0.01566   -0.00846   -0.01250
  8 Au   -0.00577    0.01122    0.01943
  9 Pd   -0.00216    0.00493    0.01662
 10 Au   -0.00298    0.00831   -0.01433
 11 Pd    0.00186   -0.00694   -0.01716
 12 Pd   -0.00359    0.00749    0.01142
 13 Au    0.00487    0.00328    0.01784
 14 Pd    0.00731   -0.00009   -0.00916
 15 Pd    0.00475   -0.00180   -0.00853
 16 Pd   -0.01166    0.00822    0.01098
 17 Pd   -0.00198    0.01188   -0.00179
 18 Pd    0.00188    0.00434   -0.00693
 19 Pd   -0.00065    0.00753   -0.00417
 20 Pd   -0.00140    0.00816   -0.00721
 21 Pd    0.00821    0.00551   -0.00588
 22 Pd    0.00408   -0.00129   -0.00542
 23 Pd    0.00715   -0.00287   -0.00455
 24 Pd   -0.00890    0.00306    0.00525
 25 Au   -0.00810    0.00334    0.01579
 26 Pd    0.00288   -0.00619    0.01443
 27 Pd   -0.00491   -0.00603    0.00517
 28 Pd    0.00595    0.00129    0.01024
 29 Pd   -0.00345   -0.00962    0.02544
 30 Pd    0.00754   -0.00194   -0.00156
 31 Pd   -0.00647   -0.00373    0.00442
 32 Au   -0.00348   -0.00121    0.01005
 33 Pd   -0.01010    0.00180    0.01154
 34 Pd    0.00009   -0.00392   -0.01948
 35 Pd    0.00218    0.00048   -0.01510
 36 Pd    0.00615   -0.00604    0.00962
 37 Pd   -0.00801   -0.00390    0.01782
 38 Pd    0.00914    0.00117   -0.01174
 39 Au   -0.00493   -0.01012   -0.00327
 40 Pd   -0.00308   -0.00645    0.01216
 41 Au   -0.00186    0.00522    0.00577
 42 Au   -0.00785    0.00953    0.00080
 43 Pd   -0.01462    0.00503   -0.00744
 44 Pd    0.00336   -0.00354   -0.00814
 45 Pd   -0.00486   -0.00400    0.00109
 46 Pd   -0.00221    0.00251   -0.00966
 47 Pd    0.00240    0.00910    0.01312

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.196    34.196   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    118.885   118.885   1.1% |
Hamiltonian:                                24.526     0.135   0.0% |
 Atomic:                                     3.491     2.424   0.0% |
  XC Correction:                             1.067     1.067   0.0% |
 Calculate atomic Hamiltonians:             12.462    12.462   0.1% |
 Communicate:                                0.067     0.067   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 8.306     8.306   0.1% |
LCAO initialization:                       126.015     0.462   0.0% |
 LCAO eigensolver:                           8.929     0.003   0.0% |
  Calculate projections:                     0.051     0.051   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 2.139     2.139   0.0% |
  Orbital Layouts:                           0.496     0.496   0.0% |
  Potential matrix:                          6.133     6.133   0.1% |
  Sum over cells:                            0.065     0.065   0.0% |
 LCAO to grid:                             113.848   113.848   1.0% |
 Set positions (LCAO WFS):                   2.776     1.404   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.938     0.938   0.0% |
  ST tci:                                    0.343     0.343   0.0% |
  mktci:                                     0.088     0.088   0.0% |
PWDescriptor:                                0.878     0.878   0.0% |
Redistribute:                                0.047     0.047   0.0% |
SCF-cycle:                               10519.485   212.256   1.9% ||
 Davidson:                                9031.012  1679.844  15.4% |-----|
  Apply H:                                 864.585   849.058   7.8% |--|
   HMM T:                                   15.527    15.527   0.1% |
  Subspace diag:                          1541.078     0.040   0.0% |
   calc_h_matrix:                         1148.852   265.050   2.4% ||
    Apply H:                               883.802   866.282   7.9% |--|
     HMM T:                                 17.520    17.520   0.2% |
   diagonalize:                             33.227    33.227   0.3% |
   rotate_psi:                             358.958   358.958   3.3% ||
  calc. matrices:                         3370.573  1603.298  14.7% |-----|
   Apply H:                               1767.275  1736.083  15.9% |-----|
    HMM T:                                  31.192    31.192   0.3% |
  diagonalize:                             866.165   866.165   7.9% |--|
  rotate_psi:                              708.768   708.768   6.5% |--|
 Density:                                  798.678     0.008   0.0% |
  Atomic density matrices:                   1.743     1.743   0.0% |
  Mix:                                     302.727   302.727   2.8% ||
  Multipole moments:                         0.150     0.150   0.0% |
  Pseudo density:                          494.050   494.044   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              448.700     2.411   0.0% |
  Atomic:                                   78.901    51.645   0.5% |
   XC Correction:                           27.256    27.256   0.3% |
  Calculate atomic Hamiltonians:           239.987   239.987   2.2% ||
  Communicate:                               0.629     0.629   0.0% |
  Poisson:                                   1.179     1.179   0.0% |
  XC 3D grid:                              125.593   125.593   1.2% |
 Orthonormalize:                            28.839     0.003   0.0% |
  calc_s_matrix:                             5.179     5.179   0.0% |
  inverse-cholesky:                          0.616     0.616   0.0% |
  projections:                              14.878    14.878   0.1% |
  rotate_psi_s:                              8.163     8.163   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      74.476    74.476   0.7% |
-------------------------------------------------------------------
Total:                                             10898.511 100.0%

Memory usage: 1.30 GiB
Date: Fri Mar 24 19:04:29 2023
