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

User:   lacmarco@node025.cluster
Date:   Thu Mar 23 23:45:16 2023
Arch:   x86_64
Pid:    74256
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: 222.87 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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 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 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     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 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 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 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 23:48:28  -178.621108
iter:   2 23:49:30  -167.414749  -1.28  -1.20
iter:   3 23:50:30  -160.640210  -1.64  -1.27
iter:   4 23:51:31  -180.381786  -0.62  -1.30
iter:   5 23:52:26  -146.621845  -1.12  -1.39
iter:   6 23:53:18  -141.286623  -1.88  -1.78
iter:   7 23:54:21  -141.909059  -2.21  -1.81
iter:   8 23:55:28  -138.500124  -2.14  -1.87
iter:   9 23:56:34  -138.164933  -2.53  -2.00
iter:  10 23:57:41  -138.164639c -2.56  -2.10
iter:  11 23:58:48  -137.910279c -2.98  -2.25
iter:  12 23:59:54  -137.818909c -3.00  -2.38
iter:  13 00:00:57  -137.839216c -3.41  -2.41
iter:  14 00:01:56  -137.661235c -3.51  -2.44
iter:  15 00:02:55  -137.612584c -3.71  -2.60
iter:  16 00:03:55  -137.599048c -3.89  -2.70
iter:  17 00:04:54  -137.593293c -4.27  -2.75
iter:  18 00:05:52  -137.593076c -4.21  -2.79
iter:  19 00:06:51  -137.597160c -4.48  -2.86
iter:  20 00:07:50  -137.596802c -4.88  -2.90
iter:  21 00:08:49  -137.597149c -5.18  -2.96
iter:  22 00:09:49  -137.596087c -4.80  -2.99
iter:  23 00:10:48  -137.593896c -4.63  -3.11
iter:  24 00:11:46  -137.591923c -5.02  -3.31
iter:  25 00:12:46  -137.590497c -5.27  -3.49
iter:  26 00:13:45  -137.589306c -5.24  -3.58
iter:  27 00:14:45  -137.589314c -5.82  -3.71
iter:  28 00:15:45  -137.589725c -5.97  -3.71
iter:  29 00:16:44  -137.589107c -6.31  -3.64
iter:  30 00:17:44  -137.589272c -6.24  -3.84
iter:  31 00:18:43  -137.589392c -6.28  -3.92
iter:  32 00:19:43  -137.589350c -6.79  -4.05c
iter:  33 00:20:42  -137.589374c -6.73  -4.13c
iter:  34 00:21:41  -137.589551c -6.57  -4.28c
iter:  35 00:22:41  -137.589244c -6.91  -3.98
iter:  36 00:23:40  -137.589252c -7.65c -4.52c

Converged after 36 iterations.

Dipole moment: (-158.210642, -1.017802, 0.051472) |e|*Ang

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

Kinetic:       -235.109003
Potential:      +32.477262
External:        +0.000000
XC:             +69.777625
Entropy (-ST):   -2.608373
Local:           -3.430949
--------------------------
Free energy:   -138.893438
Extrapolated:  -137.589252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37372    1.49639
  0   358     -0.35519    1.42346
  0   359     -0.34520    1.38159
  0   360     -0.28818    1.11628

  1   357     -0.30015    1.17484
  1   358     -0.28459    1.09854
  1   359     -0.27903    1.07098
  1   360     -0.25456    0.94879


Fermi level: -0.26481

No gap

Forces in eV/Ang:
  0 Pd   -0.06421   -0.22252    0.27918
  1 Au    0.23640    0.00975   -0.35213
  2 Pd   -0.13458   -0.11324   -0.14566
  3 Pd    0.17254   -0.03978    0.14787
  4 Au   -0.10531    0.24682   -0.70839
  5 Pd   -0.37204   -0.10223   -0.26576
  6 Pd    0.17391    0.14256    0.12258
  7 Au   -0.09121   -0.28342    0.17723
  8 Pd   -0.04600   -0.34902    0.03927
  9 Pd    0.24121   -0.08371    0.09383
 10 Pd   -0.05347   -0.08512    0.25726
 11 Pd   -0.06852   -0.02828   -0.06992
 12 Pd    0.08057    0.06609    0.06919
 13 Pd    0.10283   -0.04527   -0.20357
 14 Pd   -0.14371    0.16473   -0.28609
 15 Pd   -0.22137   -0.00644   -0.09008
 16 Au    0.02776    0.12348    0.02928
 17 Pd    0.31119   -0.07627   -0.07383
 18 Pd    0.11601    0.24118    0.21150
 19 Pd   -0.00847    0.10585    0.18308
 20 Au   -0.00388    0.21046    0.39542
 21 Pd   -0.07323    0.03289   -0.00804
 22 Pd   -0.10621    0.04129   -0.18457
 23 Pd    0.00845    0.07926   -0.28274
 24 Pd    0.06591   -0.04228    0.28500
 25 Pd    0.11638    0.02857    0.33406
 26 Pd    0.15149   -0.23969    0.07780
 27 Pd    0.00627    0.20754   -0.08473
 28 Pd   -0.11185    0.19605   -0.26196
 29 Pd   -0.07871    0.22187   -0.26458
 30 Pd   -0.11254    0.20306   -0.09903
 31 Au   -0.27655    0.06876   -0.20176
 32 Pd    0.22955   -0.03222    0.06251
 33 Au    0.10339    0.06413    0.20575
 34 Pd   -0.10962    0.07172    0.19780
 35 Pd    0.21707    0.05589    0.34896
 36 Pd   -0.13907    0.07313   -0.01807
 37 Pd   -0.06496   -0.07724    0.09896
 38 Pd    0.11523    0.03418   -0.33546
 39 Pd   -0.01420    0.04492   -0.38295
 40 Pd    0.22401   -0.17257   -0.07511
 41 Pd   -0.04680   -0.24567   -0.11224
 42 Pd   -0.22302   -0.13419    0.16188
 43 Au   -0.15030   -0.02956    0.57476
 44 Au   -0.13562   -0.21255    0.46068
 45 Au    0.12247    0.04108    0.47020
 46 Pd    0.09199   -0.07057   -0.38724
 47 Pd    0.03498   -0.07951   -0.38018

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.274465   -0.022252   10.027918    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.099712    2.199620    9.964787    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574649    4.019526   10.804821    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810175    1.828226   10.834173    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270355    3.689090   11.567934    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448496    1.455540   11.612197    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.991056    3.312224   12.470418    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.169358    1.070981   12.475883    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685913    2.896625   13.281474    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919449    0.724511   13.286930    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377946    2.556574   14.122659    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581255    0.363613   14.089941    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084130    2.205254   14.923239    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291169   -0.004527   14.895963    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778549    1.848677   15.707097    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565969    4.030205   15.726698    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.488475    1.478112   16.558021    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312005    3.656781   16.547710    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190080    1.123441   17.395630    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972818    3.308553   17.392787    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.894940    0.753928   18.233408    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683191    2.934816   18.193062    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577485    0.370570   18.994796    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384138    2.573012   18.984979    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877849    4.393062   10.028500    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678082    6.598792   10.033406    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.193628    8.404170   10.827167    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383920    6.250248   10.810913    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860073    8.081303   11.612577    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068201    5.885240   11.612315    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.552783    7.715563   12.448257    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.741196    5.503489   12.437984    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.303841    7.325595   13.283798    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.496039    5.136584   13.298121    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.962703    6.969548   14.116713    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.200186    4.769320   14.131829    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.652537    6.603248   14.914513    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864762    4.389566   14.926216    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.394816    6.232913   15.702161    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177059    8.432631   15.697411    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.098473    5.845796   16.547582    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.866578    8.037132   16.543869    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.746549    5.483193   17.390668    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.549008    7.692302   17.431955    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.472138    5.108917   18.239935    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.293133    7.332925   18.240886    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.187678    4.756674   18.974529    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.977163    6.954425   18.975235    ( 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 00:25:24  -140.794394  -1.52
iter:   2 00:26:27  -138.473931  -2.15  -2.05
iter:   3 00:27:29  -139.440941  -2.67  -2.36
iter:   4 00:28:31  -138.160348  -3.02  -2.11
iter:   5 00:29:33  -138.052081  -3.19  -2.47
iter:   6 00:30:36  -137.932198c -3.45  -2.57
iter:   7 00:31:39  -137.914750c -3.78  -2.79
iter:   8 00:32:41  -137.908139c -4.04  -2.89
iter:   9 00:33:44  -137.906737c -4.49  -3.00
iter:  10 00:34:47  -137.918047c -4.51  -3.05
iter:  11 00:35:50  -137.899586c -4.51  -3.00
iter:  12 00:36:53  -137.899403c -4.87  -3.26
iter:  13 00:37:56  -137.900062c -5.33  -3.39
iter:  14 00:38:59  -137.899346c -5.08  -3.41
iter:  15 00:40:01  -137.898765c -5.31  -3.63
iter:  16 00:41:04  -137.899028c -5.76  -3.77
iter:  17 00:42:07  -137.898816c -5.87  -3.73
iter:  18 00:43:09  -137.898390c -6.12  -3.75
iter:  19 00:44:06  -137.898286c -6.04  -3.95
iter:  20 00:45:01  -137.898230c -6.70  -4.09c
iter:  21 00:45:55  -137.898148c -6.68  -4.15c
iter:  22 00:46:49  -137.898160c -6.85  -4.27c
iter:  23 00:47:38  -137.898173c -6.98  -4.33c
iter:  24 00:48:30  -137.898134c -7.16  -4.23c
iter:  25 00:49:34  -137.898172c -7.21  -4.46c
iter:  26 00:50:39  -137.898199c -7.24  -4.60c
iter:  27 00:51:38  -137.898198c -7.83c -4.71c

Converged after 27 iterations.

Dipole moment: (-157.861946, 0.539805, 0.047189) |e|*Ang

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

Kinetic:       -240.517119
Potential:      +36.681930
External:        +0.000000
XC:             +70.685677
Entropy (-ST):   -2.600361
Local:           -3.448506
--------------------------
Free energy:   -139.198378
Extrapolated:  -137.898198

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37678    1.47301
  0   358     -0.36047    1.40729
  0   359     -0.35070    1.36578
  0   360     -0.29204    1.08997

  1   357     -0.30892    1.17290
  1   358     -0.28914    1.07560
  1   359     -0.28544    1.05718
  1   360     -0.26191    0.93965


Fermi level: -0.27399

No gap

Forces in eV/Ang:
  0 Pd    0.02321   -0.05189    0.14133
  1 Au    0.16285   -0.12426   -0.01251
  2 Pd   -0.05100   -0.01868    0.02361
  3 Pd   -0.02864   -0.03261    0.02750
  4 Au    0.01080   -0.02715   -0.27393
  5 Pd   -0.04773    0.03969   -0.14988
  6 Pd   -0.15969   -0.04603    0.01834
  7 Au    0.03666    0.23267   -0.11628
  8 Pd    0.06455    0.02386   -0.02878
  9 Pd    0.00891   -0.02542   -0.05452
 10 Pd    0.04926    0.03756   -0.10503
 11 Pd    0.03257   -0.06445    0.02801
 12 Pd    0.02209   -0.01191   -0.02285
 13 Pd   -0.05430   -0.08353    0.16206
 14 Pd   -0.05706   -0.02347    0.05150
 15 Pd   -0.06572    0.09021    0.05052
 16 Au   -0.02296   -0.09548   -0.05220
 17 Pd    0.01681    0.05765   -0.05100
 18 Pd    0.10679   -0.02874    0.10073
 19 Pd    0.08736   -0.02475    0.16605
 20 Au   -0.02318    0.09390    0.09095
 21 Pd   -0.08742    0.00660   -0.02739
 22 Pd   -0.11452    0.06178   -0.10413
 23 Pd    0.01849    0.02465   -0.13297
 24 Pd    0.01569   -0.05757    0.09396
 25 Pd    0.07498    0.00925    0.15723
 26 Pd    0.05166    0.00635    0.01569
 27 Pd   -0.03622    0.09193    0.00698
 28 Pd   -0.07388    0.04726   -0.17378
 29 Pd   -0.07061    0.06858   -0.12605
 30 Pd   -0.13156   -0.03495    0.06777
 31 Au   -0.00899    0.09000    0.14154
 32 Pd    0.10698   -0.07806   -0.08009
 33 Au   -0.03062   -0.06652   -0.12732
 34 Pd    0.03483   -0.03530   -0.02405
 35 Pd    0.07768   -0.07827   -0.07963
 36 Pd   -0.03276    0.03732    0.02380
 37 Pd    0.05812    0.02390   -0.01014
 38 Pd   -0.01684    0.06827    0.22767
 39 Pd   -0.02674    0.05346    0.11648
 40 Pd   -0.01314    0.02900   -0.01269
 41 Pd   -0.04229    0.05227   -0.04852
 42 Pd    0.00662   -0.10960    0.12132
 43 Au    0.10707   -0.09759    0.24396
 44 Au   -0.04676    0.02041    0.09597
 45 Au   -0.03316    0.03150    0.07193
 46 Pd    0.05870   -0.04888   -0.22772
 47 Pd    0.04627   -0.03580   -0.21992

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.275633   -0.033650   10.051115    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.124395    2.185349    9.954877    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565465    4.014628   10.804082    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810971    1.823465   10.840932    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.269088    3.691844   11.518959    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.433997    1.457720   11.588324    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.976588    3.310272   12.475500    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.171449    1.091341   12.466562    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692345    2.891035   13.279056    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.926277    0.719535   13.282817    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382413    2.558916   14.116571    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583413    0.355410   14.091533    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088641    2.205450   14.922231    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287298   -0.015364   14.909997    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768440    1.849890   15.706244    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.552986    4.040581   15.730434    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.486461    1.469928   16.552630    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321434    3.661681   16.539986    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205329    1.125873   17.412464    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982814    3.308204   17.416564    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.892141    0.769939   18.253514    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671228    2.936376   18.189671    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561568    0.378773   18.978212    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386499    2.577791   18.962673    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881262    4.385327   10.046307    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689627    6.600558   10.059776    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.203294    8.399160   10.830866    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379842    6.265959   10.809694    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848765    8.091524   11.586005    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058070    5.898569   11.591252    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534724    7.716356   12.453792    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.733510    5.515645   12.449665    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.321837    7.315710   13.275948    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.494946    5.130358   13.288196    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964139    6.967148   14.118651    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.214463    4.761524   14.130907    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.645376    6.609360   14.916857    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869988    4.390503   14.927407    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.395615    6.241703   15.720688    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173596    8.439950   15.701820    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.102313    5.845040   16.544299    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.860518    8.037339   16.535512    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.741971    5.467178   17.408715    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.557900    7.680200   17.474227    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.463426    5.106200   18.262192    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.292201    7.337588   18.260565    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.196738    4.749274   18.938654    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.983404    6.948338   18.940439    ( 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 00:53:20  -139.321788  -1.99
iter:   2 00:54:33  -139.275931  -2.26  -2.21
iter:   3 00:55:44  -139.315895c -2.70  -2.28
iter:   4 00:56:56  -138.106526  -3.17  -2.19
iter:   5 00:58:07  -138.016616  -4.02  -2.68
iter:   6 00:59:18  -138.011553c -4.05  -2.96
iter:   7 01:00:30  -138.007602c -4.36  -3.00
iter:   8 01:01:39  -137.999609c -4.31  -3.08
iter:   9 01:02:40  -137.998829c -4.85  -3.29
iter:  10 01:03:44  -137.998066c -5.06  -3.40
iter:  11 01:04:46  -138.002048c -5.19  -3.54
iter:  12 01:05:48  -137.998311c -5.38  -3.36
iter:  13 01:06:51  -137.998002c -5.66  -3.62
iter:  14 01:07:53  -137.997866c -5.79  -3.80
iter:  15 01:08:56  -137.997765c -6.18  -3.93
iter:  16 01:09:59  -137.997557c -6.00  -4.01c
iter:  17 01:11:02  -137.997482c -6.37  -4.16c
iter:  18 01:12:06  -137.997516c -6.75  -4.20c
iter:  19 01:13:08  -137.997451c -6.97  -4.10c
iter:  20 01:14:11  -137.997417c -7.10  -4.28c
iter:  21 01:15:14  -137.997421c -6.86  -4.41c
iter:  22 01:16:16  -137.997427c -7.52c -4.57c

Converged after 22 iterations.

Dipole moment: (-155.175064, 2.100358, 0.045478) |e|*Ang

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

Kinetic:       -241.675522
Potential:      +37.517930
External:        +0.000000
XC:             +70.894516
Entropy (-ST):   -2.587716
Local:           -3.440492
--------------------------
Free energy:   -139.291285
Extrapolated:  -137.997427

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37950    1.45829
  0   358     -0.36561    1.40174
  0   359     -0.35475    1.35523
  0   360     -0.29745    1.08472

  1   357     -0.31520    1.17193
  1   358     -0.29507    1.07289
  1   359     -0.29006    1.04792
  1   360     -0.26699    0.93274


Fermi level: -0.28047

No gap

Forces in eV/Ang:
  0 Pd    0.03866    0.03214    0.05169
  1 Au    0.10283   -0.11610   -0.01370
  2 Pd   -0.01825    0.02566    0.03228
  3 Pd   -0.05811    0.01243   -0.02069
  4 Au   -0.00140   -0.00774   -0.16301
  5 Pd    0.06504    0.02413   -0.05145
  6 Pd   -0.06597    0.00685   -0.01880
  7 Au   -0.03832    0.04576    0.01179
  8 Pd    0.01892    0.06334    0.00643
  9 Pd   -0.04284   -0.00641   -0.00582
 10 Pd    0.03309    0.02360   -0.10192
 11 Pd    0.01534    0.01206   -0.01968
 12 Pd   -0.02138   -0.04783    0.01216
 13 Pd    0.00726   -0.01790    0.05218
 14 Pd    0.01173   -0.03694    0.05710
 15 Pd    0.06051    0.03835    0.03095
 16 Au    0.02897   -0.04523   -0.07138
 17 Pd   -0.08300   -0.00358   -0.08916
 18 Pd    0.00211   -0.03099    0.02475
 19 Pd    0.03351   -0.03105    0.04064
 20 Au   -0.03849   -0.02586    0.05180
 21 Pd    0.02018   -0.00242   -0.00489
 22 Pd   -0.06067    0.04511   -0.05124
 23 Pd   -0.00533   -0.00678   -0.08389
 24 Pd    0.00215   -0.02209    0.06521
 25 Pd    0.01113   -0.02486    0.04379
 26 Pd   -0.02600    0.07090   -0.03957
 27 Pd   -0.01732   -0.01433    0.02853
 28 Pd   -0.00172   -0.02618   -0.08235
 29 Pd    0.01011   -0.05414   -0.06467
 30 Pd    0.02441    0.04449    0.15470
 31 Au   -0.04662   -0.01189    0.10480
 32 Pd   -0.07309    0.00660    0.01994
 33 Au    0.05416   -0.00939   -0.02443
 34 Pd   -0.00070   -0.00876   -0.05489
 35 Pd   -0.06171   -0.01813   -0.13647
 36 Pd    0.06164   -0.00417    0.11554
 37 Pd    0.03673   -0.00057    0.00793
 38 Pd   -0.02977   -0.01885    0.09563
 39 Pd   -0.01720    0.00928    0.11654
 40 Pd   -0.04248    0.04865   -0.08433
 41 Pd    0.02631    0.06542   -0.01001
 42 Pd    0.05703   -0.00159    0.04432
 43 Au   -0.00704   -0.01764    0.11231
 44 Au    0.00121    0.00992    0.04322
 45 Au    0.01103    0.01709    0.04451
 46 Pd    0.00724   -0.00281   -0.07873
 47 Pd    0.01502    0.01692   -0.08088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.280735   -0.035244   10.068906    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.149379    2.164555    9.945887    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.558468    4.015415   10.806777    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804961    1.823245   10.841824    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267323    3.694361   11.472512    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.434382    1.460684   11.570497    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964587    3.312179   12.475840    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.165728    1.101186   12.467181    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696562    2.894296   13.279617    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.925106    0.716113   13.281713    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387908    2.562047   14.103127    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585507    0.354161   14.088506    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087973    2.199519   14.924380    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288209   -0.021858   14.919593    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765258    1.846904   15.710843    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.554883    4.049231   15.734992    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.490191    1.462305   16.541188    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316226    3.661909   16.524158    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211801    1.124957   17.423679    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990640    3.304894   17.431929    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.885788    0.773765   18.271609    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669418    2.936900   18.187807    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.546759    0.388203   18.963651    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386600    2.579246   18.940603    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883387    4.379273   10.064332    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696182    6.597944   10.078080    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.204411    8.404874   10.827348    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376167    6.271277   10.812379    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843660    8.093287   11.563010    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055371    5.897685   11.572482    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.531118    7.725102   12.476223    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.721439    5.518634   12.465923    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.319871    7.313109   13.276921    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.503348    5.127746   13.283845    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.963293    6.965936   14.113739    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.212764    4.757089   14.115274    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.650208    6.611542   14.933653    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876112    4.389871   14.929995    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392957    6.242251   15.736379    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169910    8.444099   15.715394    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.100045    5.849734   16.530562    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.861755    8.043893   16.530185    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.746058    5.460334   17.422524    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.558108    7.673509   17.509921    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.459303    5.104378   18.280492    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.294802    7.341939   18.278323    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.201678    4.745725   18.911800    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.987904    6.947886   18.913708    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:17:48  -138.395408  -2.28
iter:   2 01:18:50  -138.889696  -2.68  -2.46
iter:   3 01:19:51  -138.577493  -3.03  -2.35
iter:   4 01:20:54  -138.066466  -3.59  -2.40
iter:   5 01:21:56  -138.053862  -4.17  -3.01
iter:   6 01:22:57  -138.049348c -4.52  -3.13
iter:   7 01:24:00  -138.047320c -4.53  -3.24
iter:   8 01:25:01  -138.047008c -4.97  -3.38
iter:   9 01:26:03  -138.046439c -5.19  -3.50
iter:  10 01:27:05  -138.046185c -5.24  -3.63
iter:  11 01:28:05  -138.046123c -5.74  -3.83
iter:  12 01:28:59  -138.046807c -5.93  -3.86
iter:  13 01:29:54  -138.045947c -6.12  -3.71
iter:  14 01:30:47  -138.045863c -6.15  -4.02c
iter:  15 01:31:42  -138.045806c -6.36  -4.19c
iter:  16 01:32:36  -138.045799c -6.75  -4.27c
iter:  17 01:33:31  -138.045778c -6.97  -4.34c
iter:  18 01:34:25  -138.045796c -7.09  -4.40c
iter:  19 01:35:20  -138.045841c -7.34  -4.46c
iter:  20 01:36:14  -138.045815c -7.23  -4.37c
iter:  21 01:37:08  -138.045824c -7.63c -4.66c

Converged after 21 iterations.

Dipole moment: (-153.614495, 2.711294, 0.045151) |e|*Ang

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

Kinetic:       -242.480113
Potential:      +38.112237
External:        +0.000000
XC:             +71.029272
Entropy (-ST):   -2.577659
Local:           -3.418390
--------------------------
Free energy:   -139.334654
Extrapolated:  -138.045824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38539    1.45087
  0   358     -0.37210    1.39636
  0   359     -0.36106    1.34886
  0   360     -0.30632    1.09016

  1   357     -0.32153    1.16496
  1   358     -0.30232    1.07033
  1   359     -0.29569    1.03724
  1   360     -0.27388    0.92834


Fermi level: -0.28823

No gap

Forces in eV/Ang:
  0 Pd    0.01102    0.03080   -0.00962
  1 Au    0.00523   -0.04836   -0.02442
  2 Pd   -0.00683    0.03116    0.03422
  3 Pd    0.02629    0.01249    0.00383
  4 Au    0.02271   -0.04043   -0.10539
  5 Pd    0.02917    0.01468   -0.00535
  6 Pd   -0.02642   -0.02361   -0.00181
  7 Au   -0.00001    0.01212    0.02971
  8 Pd   -0.01536    0.02898    0.01479
  9 Pd   -0.03527    0.00829    0.01816
 10 Pd   -0.00855    0.00093   -0.07784
 11 Pd   -0.02804    0.03694   -0.05038
 12 Pd   -0.00487   -0.00498    0.01754
 13 Pd    0.02319    0.01634    0.05395
 14 Pd    0.03354   -0.01276    0.02414
 15 Pd    0.06742   -0.02754    0.00725
 16 Au    0.03498   -0.00622   -0.06832
 17 Pd   -0.03641   -0.01318   -0.07046
 18 Pd   -0.04855   -0.01504   -0.00596
 19 Pd   -0.01769   -0.00291   -0.04865
 20 Au   -0.03260   -0.03093    0.02769
 21 Pd    0.04569   -0.01517   -0.00320
 22 Pd   -0.00930    0.03538    0.00753
 23 Pd   -0.00390   -0.02401   -0.02671
 24 Pd   -0.00328    0.00626   -0.00104
 25 Pd   -0.01254   -0.01642    0.03574
 26 Pd   -0.03551   -0.00024   -0.00676
 27 Pd   -0.00259   -0.02170    0.02323
 28 Pd    0.03905   -0.03249   -0.00698
 29 Pd   -0.00289   -0.02069   -0.02310
 30 Pd    0.01508   -0.01951    0.07689
 31 Au    0.04635    0.00678    0.06417
 32 Pd   -0.04697    0.04360    0.03781
 33 Au   -0.00189    0.01836    0.00475
 34 Pd   -0.02236    0.03197   -0.03583
 35 Pd   -0.03802    0.00671   -0.08972
 36 Pd    0.04334   -0.01675    0.07983
 37 Pd   -0.01951   -0.02651    0.03890
 38 Pd   -0.00987   -0.02017    0.04630
 39 Pd    0.00873   -0.02650    0.05305
 40 Pd   -0.01743   -0.00154   -0.09206
 41 Pd    0.02244    0.02986   -0.02729
 42 Pd    0.01890    0.02668   -0.00921
 43 Au   -0.01356    0.03222    0.03938
 44 Au    0.03891    0.02165    0.02268
 45 Au   -0.01499   -0.01864    0.02360
 46 Pd   -0.01591    0.01525   -0.01342
 47 Pd    0.00192    0.01602    0.01380

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283949   -0.033455   10.077134    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.162122    2.148896    9.937200    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.553597    4.019239   10.812203    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807534    1.824195   10.844049    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.269703    3.690149   11.433596    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.435708    1.463857   11.559973    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955192    3.309298   12.476744    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.164100    1.108474   12.470721    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696467    2.897901   13.281688    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.921152    0.715333   13.283638    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388888    2.563303   14.087186    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582179    0.357901   14.080230    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087934    2.197161   14.927627    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291549   -0.023203   14.932187    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767347    1.844677   15.715018    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562899    4.049388   15.737822    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.496245    1.458082   16.526846    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311438    3.660616   16.507568    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209228    1.123388   17.429304    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991937    3.303646   17.433523    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.878597    0.773324   18.285229    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673594    2.935136   18.186223    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.538170    0.397663   18.957338    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386440    2.577065   18.925836    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884228    4.377061   10.073078    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698380    6.595063   10.093782    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.201352    8.405252   10.826032    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374050    6.272600   10.816244    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.845867    8.091057   11.550263    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052373    5.896933   11.559487    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.529192    7.725471   12.495036    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.722786    5.522585   12.481695    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.315650    7.317153   13.281729    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.505695    5.128846   13.282158    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959703    6.970083   14.107707    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.209341    4.755651   14.097923    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.656652    6.610847   14.950877    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875755    4.385731   14.936941    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391079    6.240879   15.750092    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169508    8.442684   15.727164    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097890    5.850421   16.512103    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.864399    8.049767   16.522980    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.748872    5.459403   17.428533    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.557200    7.674289   17.534469    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.462134    5.106111   18.293918    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.293517    7.341328   18.291342    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.202446    4.745588   18.895200    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.990605    6.948990   18.901348    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:38:29  -138.142641  -2.54
iter:   2 01:39:23  -138.459704  -3.21  -2.80
iter:   3 01:40:35  -138.116723c -3.60  -2.46
iter:   4 01:41:48  -138.072805  -4.22  -2.89
iter:   5 01:43:01  -138.069789c -4.64  -3.22
iter:   6 01:44:13  -138.068399c -4.73  -3.30
iter:   7 01:45:26  -138.067688c -4.96  -3.42
iter:   8 01:46:39  -138.067530c -5.28  -3.54
iter:   9 01:47:49  -138.067619c -5.30  -3.70
iter:  10 01:48:54  -138.067722c -5.75  -3.75
iter:  11 01:49:58  -138.067097c -5.97  -3.75
iter:  12 01:51:02  -138.067009c -6.24  -3.99
iter:  13 01:52:06  -138.066923c -6.30  -4.09c
iter:  14 01:53:11  -138.066847c -6.45  -4.25c
iter:  15 01:54:14  -138.066859c -6.89  -4.34c
iter:  16 01:55:07  -138.066846c -7.19  -4.38c
iter:  17 01:56:02  -138.066863c -7.33  -4.36c
iter:  18 01:56:56  -138.066874c -7.38  -4.39c
iter:  19 01:57:50  -138.066899c -7.42c -4.52c

Converged after 19 iterations.

Dipole moment: (-153.300493, 2.787846, 0.043815) |e|*Ang

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

Kinetic:       -242.980494
Potential:      +38.479876
External:        +0.000000
XC:             +71.124807
Entropy (-ST):   -2.573234
Local:           -3.404472
--------------------------
Free energy:   -139.353516
Extrapolated:  -138.066899

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38990    1.44696
  0   358     -0.37652    1.39187
  0   359     -0.36511    1.34254
  0   360     -0.31382    1.10017

  1   357     -0.32577    1.15890
  1   358     -0.30674    1.06503
  1   359     -0.30018    1.03232
  1   360     -0.27937    0.92839


Fermi level: -0.29372

No gap

Forces in eV/Ang:
  0 Pd   -0.01488    0.00607   -0.00943
  1 Au   -0.01038   -0.00489   -0.02465
  2 Pd    0.00952    0.01709    0.02295
  3 Pd    0.02263   -0.00006    0.01714
  4 Au    0.01014   -0.02054   -0.04604
  5 Pd    0.01920   -0.00859    0.01804
  6 Pd    0.03781    0.00932   -0.01807
  7 Au   -0.00296   -0.04192    0.01288
  8 Pd   -0.03917    0.01356    0.01346
  9 Pd   -0.01592    0.01578    0.00843
 10 Pd   -0.01786    0.00012   -0.05177
 11 Pd   -0.01590    0.01202   -0.03991
 12 Pd    0.00118    0.00234    0.01630
 13 Pd    0.01870    0.01590    0.00200
 14 Pd    0.01796   -0.00690    0.01773
 15 Pd    0.02418   -0.03146    0.00216
 16 Au    0.00064    0.00797   -0.02043
 17 Pd    0.00582   -0.00564   -0.02059
 18 Pd   -0.02133   -0.00121   -0.00840
 19 Pd   -0.02174   -0.00457   -0.05101
 20 Au   -0.02110   -0.00613   -0.00437
 21 Pd    0.02093   -0.00296   -0.01472
 22 Pd    0.01055    0.01728    0.01892
 23 Pd    0.00001   -0.01338    0.00553
 24 Pd   -0.00731    0.01667    0.00502
 25 Pd   -0.01415   -0.00080    0.00426
 26 Pd   -0.00702   -0.02223    0.02567
 27 Pd    0.00517   -0.01582    0.02002
 28 Pd    0.01375   -0.01473    0.03232
 29 Pd    0.01938   -0.00986    0.02207
 30 Pd    0.03884    0.01400    0.00752
 31 Au   -0.01016   -0.02940    0.02737
 32 Pd   -0.02716    0.03025    0.03279
 33 Au    0.01790    0.00753    0.02400
 34 Pd    0.00007    0.01583   -0.02559
 35 Pd   -0.02416    0.02006   -0.05149
 36 Pd    0.00018   -0.00606    0.03826
 37 Pd   -0.01299   -0.00838    0.00447
 38 Pd    0.00037   -0.01145   -0.00574
 39 Pd    0.01838   -0.01413    0.02258
 40 Pd    0.00489   -0.00775   -0.01313
 41 Pd    0.00433    0.00004    0.00391
 42 Pd    0.00369    0.01892   -0.02457
 43 Au   -0.02625    0.03547    0.00424
 44 Au    0.01151    0.00235   -0.00107
 45 Au    0.00039   -0.01203    0.00668
 46 Pd   -0.00152    0.00684    0.00733
 47 Pd   -0.01009    0.00680    0.02326

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282942   -0.032543   10.078420    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.164411    2.144298    9.932570    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.553591    4.022065   10.816375    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810383    1.824185   10.846667    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.271507    3.686515   11.418827    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.438397    1.463716   11.559314    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956950    3.309629   12.474633    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.163598    1.106304   12.472138    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692023    2.900752   13.283559    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918277    0.717027   13.284608    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387272    2.563908   14.076702    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579893    0.359678   14.073897    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088125    2.196777   14.930111    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294106   -0.022047   14.935999    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769681    1.843068   15.718641    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567185    4.046193   15.739074    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.497309    1.457497   16.521156    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311059    3.660092   16.501452    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206785    1.122569   17.429921    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990135    3.302535   17.428566    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.874389    0.772953   18.287701    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676460    2.934480   18.183884    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.537054    0.402057   18.957809    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386520    2.575112   18.922869    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883541    4.378327   10.075998    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697485    6.594429   10.098160    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.200143    8.402880   10.828994    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374024    6.271339   10.819625    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.847515    8.088971   11.550751    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053879    5.895762   11.559027    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532987    7.727142   12.500289    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.721615    5.520108   12.489305    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.311885    7.321178   13.286204    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.508303    5.129474   13.283862    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959368    6.972504   14.102996    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.205935    4.757316   14.087252    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657831    6.610177   14.959274    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874601    4.384143   14.938634    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390538    6.239587   15.753770    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171524    8.441036   15.733409    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097815    5.849991   16.506887    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.865222    8.051467   16.521895    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.750151    5.460921   17.427399    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.554493    7.678188   17.541125    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.463812    5.106962   18.296754    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.293108    7.339961   18.294924    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.202783    4.746109   18.891545    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.990155    6.949882   18.900489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:59:11  -138.094862  -3.24
iter:   2 02:00:06  -138.295740  -3.70  -3.06
iter:   3 02:01:05  -138.088097c -3.99  -2.57
iter:   4 02:02:18  -138.073182c -4.84  -3.12
iter:   5 02:03:29  -138.072319c -5.38  -3.49
iter:   6 02:04:42  -138.072110c -5.50  -3.63
iter:   7 02:05:55  -138.072154c -5.62  -3.77
iter:   8 02:07:06  -138.072355c -5.88  -3.93
iter:   9 02:08:21  -138.072425c -6.04  -4.03c
iter:  10 02:09:34  -138.072263c -6.44  -3.92
iter:  11 02:10:47  -138.072109c -6.47  -4.11c
iter:  12 02:12:00  -138.072010c -6.70  -4.30c
iter:  13 02:13:14  -138.071978c -7.12  -4.44c
iter:  14 02:14:27  -138.071961c -7.17  -4.54c
iter:  15 02:15:38  -138.071948c -7.24  -4.69c
iter:  16 02:16:38  -138.071991c -7.56c -4.75c

Converged after 16 iterations.

Dipole moment: (-153.468407, 2.733675, 0.042678) |e|*Ang

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

Kinetic:       -242.580419
Potential:      +38.110363
External:        +0.000000
XC:             +71.099292
Entropy (-ST):   -2.574137
Local:           -3.414157
--------------------------
Free energy:   -139.359060
Extrapolated:  -138.071991

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39126    1.44917
  0   358     -0.37697    1.39034
  0   359     -0.36584    1.34218
  0   360     -0.31576    1.10579

  1   357     -0.32608    1.15648
  1   358     -0.30722    1.06340
  1   359     -0.30108    1.03274
  1   360     -0.28031    0.92906


Fermi level: -0.29453

No gap

Forces in eV/Ang:
  0 Pd   -0.00637   -0.00044   -0.00575
  1 Au    0.00094   -0.00323   -0.01199
  2 Pd    0.00527    0.00451    0.02099
  3 Pd    0.00628   -0.00344    0.00912
  4 Au    0.01458   -0.01351   -0.02634
  5 Pd    0.00140   -0.00083    0.00971
  6 Pd   -0.00090   -0.01698   -0.01225
  7 Au    0.01792   -0.00557   -0.00059
  8 Pd   -0.01265   -0.00200    0.01834
  9 Pd   -0.00950    0.01192    0.01858
 10 Pd   -0.00861   -0.00689   -0.01598
 11 Pd   -0.00209    0.00520   -0.00610
 12 Pd   -0.00311    0.00222   -0.01056
 13 Pd    0.00233    0.01135    0.00738
 14 Pd    0.00601   -0.00651    0.00126
 15 Pd    0.00776   -0.01514   -0.00529
 16 Au    0.00198    0.00871   -0.01160
 17 Pd    0.00261   -0.00601   -0.01703
 18 Pd   -0.01626   -0.00409   -0.00180
 19 Pd   -0.00785   -0.00229   -0.02938
 20 Au   -0.00104    0.00277   -0.00374
 21 Pd    0.00162    0.00072   -0.01413
 22 Pd   -0.00185    0.01419    0.00567
 23 Pd    0.00188   -0.00566   -0.00616
 24 Pd   -0.00436    0.00321    0.00350
 25 Pd   -0.00983    0.00145    0.02303
 26 Pd   -0.00146   -0.00878    0.02120
 27 Pd    0.00554   -0.00538    0.01652
 28 Pd    0.00868   -0.00526    0.02719
 29 Pd   -0.00124   -0.00388    0.01797
 30 Pd    0.00480   -0.01478    0.00858
 31 Au    0.02163    0.00332    0.00581
 32 Pd   -0.00048    0.01194    0.03034
 33 Au   -0.00587    0.00713    0.01909
 34 Pd   -0.00811    0.01420    0.00706
 35 Pd    0.00270    0.00480   -0.01581
 36 Pd    0.00444    0.00373    0.00646
 37 Pd   -0.01160   -0.00619    0.00839
 38 Pd    0.00090    0.00107    0.00079
 39 Pd    0.00985   -0.00741    0.00599
 40 Pd    0.00278   -0.00343   -0.01034
 41 Pd   -0.00267    0.00137    0.00838
 42 Pd    0.00132    0.00651   -0.01263
 43 Au   -0.00428    0.01608    0.00069
 44 Au    0.00049    0.00280   -0.01116
 45 Au   -0.00924   -0.00325    0.00025
 46 Pd   -0.00048   -0.00284   -0.00357
 47 Pd   -0.00599    0.00975    0.00726

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.756    28.756   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    107.824   107.824   1.2% |
Hamiltonian:                                18.712     0.080   0.0% |
 Atomic:                                     4.187     3.092   0.0% |
  XC Correction:                             1.095     1.095   0.0% |
 Calculate atomic Hamiltonians:              9.673     9.673   0.1% |
 Communicate:                                0.154     0.154   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 4.562     4.562   0.1% |
LCAO initialization:                       114.069     0.324   0.0% |
 LCAO eigensolver:                           6.692     0.003   0.0% |
  Calculate projections:                     0.057     0.057   0.0% |
  DenseAtomicCorrection:                     0.048     0.048   0.0% |
  Distribute overlap matrix:                 0.031     0.031   0.0% |
  Orbital Layouts:                           0.582     0.582   0.0% |
  Potential matrix:                          5.903     5.903   0.1% |
  Sum over cells:                            0.068     0.068   0.0% |
 LCAO to grid:                             105.715   105.715   1.2% |
 Set positions (LCAO WFS):                   1.337     0.281   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.754     0.754   0.0% |
  ST tci:                                    0.240     0.240   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.540     0.540   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                8789.606   335.556   3.7% ||
 Davidson:                                7344.142  1364.954  15.0% |-----|
  Apply H:                                 756.026   743.536   8.2% |--|
   HMM T:                                   12.490    12.490   0.1% |
  Subspace diag:                          1280.108     0.034   0.0% |
   calc_h_matrix:                          963.886   211.157   2.3% ||
    Apply H:                               752.729   740.060   8.1% |--|
     HMM T:                                 12.669    12.669   0.1% |
   diagonalize:                             30.553    30.553   0.3% |
   rotate_psi:                             285.636   285.636   3.1% ||
  calc. matrices:                         2810.985  1299.575  14.3% |-----|
   Apply H:                               1511.410  1486.352  16.3% |------|
    HMM T:                                  25.058    25.058   0.3% |
  diagonalize:                             604.948   604.948   6.6% |--|
  rotate_psi:                              527.121   527.121   5.8% |-|
 Density:                                  698.764     0.007   0.0% |
  Atomic density matrices:                   1.466     1.466   0.0% |
  Mix:                                     279.598   279.598   3.1% ||
  Multipole moments:                         0.094     0.094   0.0% |
  Pseudo density:                          417.599   417.593   4.6% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              386.365     1.797   0.0% |
  Atomic:                                   58.795    33.961   0.4% |
   XC Correction:                           24.834    24.834   0.3% |
  Calculate atomic Hamiltonians:           221.442   221.442   2.4% ||
  Communicate:                               0.133     0.133   0.0% |
  Poisson:                                   1.124     1.124   0.0% |
  XC 3D grid:                              103.074   103.074   1.1% |
 Orthonormalize:                            24.779     0.002   0.0% |
  calc_s_matrix:                             4.260     4.260   0.0% |
  inverse-cholesky:                          0.732     0.732   0.0% |
  projections:                              13.558    13.558   0.1% |
  rotate_psi_s:                              6.227     6.227   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      42.124    42.124   0.5% |
-------------------------------------------------------------------
Total:                                              9101.660 100.0%

Memory usage: 1.33 GiB
Date: Fri Mar 24 02:16:57 2023
