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

User:   lacmarco@node497.cluster
Date:   Thu Mar 23 00:48:41 2023
Arch:   x86_64
Pid:    20591
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.82 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Au             Pd              
             Au     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Au             Pd             Pd          
                PPd            APd                
          Pd             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Au          
                PPd    Au       Au                
          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 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 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 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 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 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:53:05  -178.689710
iter:   2 00:54:38  -167.329868  -1.29  -1.20
iter:   3 00:56:16  -175.741306  -1.46  -1.26
iter:   4 00:57:53  -163.850515  -1.27  -1.24
iter:   5 00:59:33  -152.465832  -0.68  -1.32
iter:   6 01:01:12  -145.916549  -1.64  -1.66
iter:   7 01:02:48  -140.392100  -1.93  -1.77
iter:   8 01:04:21  -138.608705  -2.01  -1.83
iter:   9 01:05:58  -138.678613  -2.30  -1.97
iter:  10 01:07:34  -139.583913  -2.60  -2.05
iter:  11 01:09:17  -138.065722  -2.94  -2.02
iter:  12 01:11:01  -137.972621  -3.07  -2.18
iter:  13 01:12:36  -137.916624c -3.09  -2.29
iter:  14 01:14:11  -137.680930c -3.20  -2.33
iter:  15 01:15:46  -137.615671c -3.28  -2.54
iter:  16 01:17:21  -137.741866c -3.74  -2.77
iter:  17 01:18:56  -137.597490c -4.00  -2.61
iter:  18 01:20:30  -137.587057c -4.29  -2.91
iter:  19 01:22:06  -137.582141c -4.43  -3.05
iter:  20 01:23:41  -137.581151c -4.59  -3.08
iter:  21 01:25:16  -137.580907c -5.18  -3.16
iter:  22 01:26:53  -137.586916c -5.11  -3.19
iter:  23 01:28:38  -137.583608c -5.11  -3.15
iter:  24 01:30:15  -137.581419c -5.09  -3.23
iter:  25 01:32:04  -137.581389c -5.84  -3.58
iter:  26 01:33:43  -137.581153c -6.15  -3.66
iter:  27 01:35:28  -137.581016c -6.01  -3.77
iter:  28 01:37:04  -137.580926c -5.94  -3.91
iter:  29 01:38:55  -137.580917c -6.18  -4.02c
iter:  30 01:40:35  -137.580658c -6.72  -3.82
iter:  31 01:42:14  -137.580582c -7.08  -4.25c
iter:  32 01:43:53  -137.580552c -6.97  -4.35c
iter:  33 01:45:36  -137.580532c -7.21  -4.39c
iter:  34 01:47:19  -137.580530c -7.81c -4.53c

Converged after 34 iterations.

Dipole moment: (-158.701462, -1.616759, 0.030770) |e|*Ang

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

Kinetic:       -228.365669
Potential:      +29.062690
External:        +0.000000
XC:             +66.213208
Entropy (-ST):   -2.536946
Local:           -3.222286
--------------------------
Free energy:   -138.849003
Extrapolated:  -137.580530

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42908    1.57035
  0   355     -0.41370    1.51620
  0   356     -0.37433    1.35773
  0   357     -0.34333    1.21584

  1   354     -0.35700    1.27994
  1   355     -0.34760    1.23609
  1   356     -0.32409    1.12246
  1   357     -0.31737    1.08927


Fermi level: -0.29947

No gap

Forces in eV/Ang:
  0 Pd    0.02424   -0.06208    0.29891
  1 Pd    0.07179   -0.01628    0.30668
  2 Pd    0.20295   -0.18279    0.19108
  3 Pd    0.06901   -0.12154    0.16803
  4 Pd   -0.13649    0.19322   -0.26890
  5 Pd   -0.22337    0.09131   -0.25873
  6 Pd    0.01899    0.10147   -0.07778
  7 Au   -0.04251    0.03175   -0.54643
  8 Pd    0.08774   -0.06225    0.01050
  9 Pd    0.28893    0.00810   -0.10382
 10 Pd   -0.32590    0.24427    0.04279
 11 Pd   -0.08121    0.14804    0.04474
 12 Au    0.20970    0.30438    0.15303
 13 Au   -0.31829   -0.05488    0.12383
 14 Pd    0.10767    0.04909   -0.31785
 15 Pd   -0.17354   -0.09239   -0.41018
 16 Pd    0.09157   -0.09964    0.01833
 17 Pd    0.09885   -0.30232   -0.06891
 18 Pd   -0.09313   -0.02869    0.43787
 19 Pd   -0.00385    0.10326    0.23916
 20 Au   -0.19627   -0.09531    0.39780
 21 Au   -0.08686    0.07816    0.39209
 22 Pd    0.07262   -0.05465   -0.38443
 23 Pd    0.04865   -0.13294   -0.31287
 24 Au   -0.09915   -0.10368   -0.08374
 25 Au    0.07135    0.12525   -0.09347
 26 Pd    0.05455   -0.02433    0.03872
 27 Pd    0.13261   -0.04187    0.18061
 28 Pd   -0.07806    0.20600   -0.25494
 29 Pd   -0.22354    0.03785   -0.26904
 30 Pd   -0.12916   -0.02706   -0.12027
 31 Pd    0.03697   -0.02819    0.13677
 32 Pd    0.11320   -0.22809   -0.25856
 33 Pd    0.03222   -0.14142   -0.12898
 34 Au    0.01774    0.00692    0.04010
 35 Pd   -0.06088   -0.02467   -0.07146
 36 Pd   -0.11708   -0.11636   -0.06305
 37 Pd    0.14708   -0.02951   -0.04619
 38 Au    0.09562   -0.05388   -0.19156
 39 Pd    0.13999   -0.00788    0.02421
 40 Pd    0.29481   -0.03646    0.08971
 41 Pd    0.21175   -0.12558    0.08279
 42 Pd   -0.12085    0.12230    0.18714
 43 Pd   -0.18352    0.13210    0.41789
 44 Au   -0.29583    0.14908    0.52300
 45 Pd    0.03498    0.19286    0.06227
 46 Au    0.18323   -0.02749    0.12032
 47 Pd    0.02207    0.00370   -0.38636

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283310   -0.006208   10.029891    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083251    2.197017   10.030668    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.608401    4.012570   10.838495    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799822    1.820051   10.836190    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267237    3.683731   11.611883    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463362    1.474895   11.612900    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975564    3.308115   12.450381    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.174228    1.102498   12.403517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699287    2.925301   13.278597    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.924220    0.733691   13.267164    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.350703    2.589513   14.101212    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579986    0.381245   14.101407    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.097042    2.229083   14.931623    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.249057   -0.005488   14.928702    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803687    1.837114   15.703922    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570753    4.021610   15.694688    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494857    1.455799   16.556926    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290771    3.634177   16.548202    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169166    1.096453   17.418267    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973280    3.308294   17.398395    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.875700    0.723351   18.233646    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.681828    2.939342   18.233075    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595369    0.360975   18.974810    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388158    2.551792   18.981966    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861343    4.386922    9.991626    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.673579    6.608460    9.990653    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183934    8.425707   10.823259    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396554    6.225308   10.837447    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863452    8.082298   11.613279    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053718    5.866838   11.611870    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551121    7.692551   12.446133    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.772548    5.493793   12.471837    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292206    7.306008   13.251691    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488922    5.116029   13.264648    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.975439    6.963068   14.100943    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172391    4.761264   14.089787    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654737    6.584300   14.910015    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.885966    4.394339   14.911700    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.392855    6.224106   15.716550    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.192478    8.427352   15.738127    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.105553    5.859408   16.564064    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892434    8.049141   16.563372    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.756766    5.508843   17.393193    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.545686    7.708468   17.416269    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.456116    5.145080   18.246166    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284384    7.348103   18.200093    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.196802    4.760982   19.025284    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.975872    6.962745   18.974617    ( 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 01:49:44  -144.415844  -1.52
iter:   2 01:51:22  -178.300540  -1.29  -1.85
iter:   3 01:53:01  -141.542613  -1.89  -1.47
iter:   4 01:54:40  -138.226935  -2.32  -2.05
iter:   5 01:56:16  -137.988230  -3.03  -2.43
iter:   6 01:57:54  -137.924053c -3.11  -2.57
iter:   7 01:59:31  -137.956070c -3.58  -2.65
iter:   8 02:01:09  -137.864864c -3.75  -2.64
iter:   9 02:02:48  -137.843733c -4.13  -2.84
iter:  10 02:04:28  -137.842825c -4.60  -3.02
iter:  11 02:06:07  -137.837884c -4.79  -3.07
iter:  12 02:07:47  -137.836093c -4.58  -3.18
iter:  13 02:09:28  -137.837586c -4.96  -3.36
iter:  14 02:11:08  -137.838911c -5.15  -3.40
iter:  15 02:12:48  -137.837297c -5.50  -3.46
iter:  16 02:14:25  -137.836359c -5.33  -3.53
iter:  17 02:16:10  -137.836147c -5.65  -3.77
iter:  18 02:18:02  -137.835883c -5.91  -3.80
iter:  19 02:19:40  -137.835730c -6.24  -3.88
iter:  20 02:21:17  -137.835700c -6.17  -4.01c
iter:  21 02:22:54  -137.835464c -6.40  -4.03c
iter:  22 02:24:29  -137.835513c -6.76  -4.12c
iter:  23 02:26:07  -137.835472c -7.05  -4.24c
iter:  24 02:27:45  -137.835480c -7.03  -4.41c
iter:  25 02:29:27  -137.835508c -7.07  -4.43c
iter:  26 02:31:09  -137.835522c -7.55c -4.63c

Converged after 26 iterations.

Dipole moment: (-160.013964, -0.983895, 0.019813) |e|*Ang

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

Kinetic:       -238.647179
Potential:      +37.976420
External:        +0.000000
XC:             +67.337783
Entropy (-ST):   -2.534167
Local:           -3.235462
--------------------------
Free energy:   -139.102606
Extrapolated:  -137.835522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43209    1.55131
  0   355     -0.42019    1.50851
  0   356     -0.37985    1.34436
  0   357     -0.34700    1.19238

  1   354     -0.36583    1.28115
  1   355     -0.35440    1.22773
  1   356     -0.33075    1.11303
  1   357     -0.32402    1.07973


Fermi level: -0.30804

No gap

Forces in eV/Ang:
  0 Pd   -0.00613   -0.09877    0.04870
  1 Pd    0.10015    0.02620    0.05809
  2 Pd   -0.01578   -0.01697    0.03907
  3 Pd    0.01554    0.00836    0.03943
  4 Pd   -0.02304    0.04679   -0.16783
  5 Pd   -0.06964    0.01499   -0.13862
  6 Pd   -0.01878    0.07470    0.02094
  7 Au   -0.08570    0.08152    0.29412
  8 Pd   -0.03209   -0.00063   -0.10709
  9 Pd   -0.04722    0.00832   -0.01709
 10 Pd    0.06385   -0.04352   -0.09025
 11 Pd    0.00096    0.00062   -0.03676
 12 Au   -0.05101   -0.14647   -0.08565
 13 Au    0.09224    0.08857   -0.07738
 14 Pd    0.05531   -0.02591    0.12504
 15 Pd   -0.03572    0.03093    0.10627
 16 Pd   -0.06688    0.05751   -0.00273
 17 Pd   -0.06786    0.03694    0.06648
 18 Pd    0.03044   -0.07337    0.18647
 19 Pd    0.10300   -0.03147    0.18069
 20 Au   -0.03388    0.09792    0.13812
 21 Au   -0.08764    0.01971    0.10048
 22 Pd   -0.00062    0.00450   -0.18773
 23 Pd    0.01453   -0.02317   -0.19178
 24 Au    0.05825   -0.01476    0.00306
 25 Au    0.01754   -0.05425   -0.01317
 26 Pd    0.08529   -0.04038   -0.03628
 27 Pd   -0.00925   -0.01596    0.01508
 28 Pd   -0.01261   -0.00938   -0.15878
 29 Pd    0.02293    0.00593   -0.18682
 30 Pd   -0.09970    0.01900    0.04919
 31 Pd   -0.03827    0.01584   -0.09552
 32 Pd   -0.01029    0.06255   -0.03419
 33 Pd   -0.01880    0.01948   -0.06750
 34 Au    0.00080   -0.01641   -0.08644
 35 Pd    0.03772   -0.02990   -0.06024
 36 Pd    0.01874   -0.03612    0.02664
 37 Pd    0.04145    0.02616   -0.00317
 38 Au   -0.01502   -0.07669    0.13761
 39 Pd    0.00024    0.08281   -0.01056
 40 Pd    0.02573   -0.08105   -0.02579
 41 Pd    0.04970    0.04904   -0.05332
 42 Pd    0.07663   -0.04467    0.11243
 43 Pd    0.05351   -0.06711    0.23257
 44 Au   -0.04191    0.09044    0.13164
 45 Pd   -0.07311   -0.03844   -0.02288
 46 Au   -0.02261    0.00494   -0.00121
 47 Pd    0.01816    0.01212   -0.17556

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283154   -0.018320   10.041555    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095719    2.199535   10.043523    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610982    4.006837   10.846819    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802985    1.818387   10.844064    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261823    3.692943   11.587836    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451012    1.478470   11.592260    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973914    3.318431   12.451020    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.163960    1.112081   12.424071    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697641    2.923912   13.267115    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.925189    0.734772   13.263094    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.350767    2.589938   14.092256    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578368    0.384454   14.098339    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.095916    2.219532   14.925508    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.252387    0.003028   14.922872    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.812016    1.835324   15.710845    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.563167    4.023030   15.697602    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489490    1.459971   16.557016    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285452    3.631800   16.554007    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170517    1.087825   17.447936    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984457    3.307045   17.423218    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.867833    0.732031   18.257181    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.670406    2.943155   18.252375    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596842    0.360308   18.946136    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.390778    2.546440   18.954368    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.865605    4.383109    9.990184    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.677010    6.605188    9.987230    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.194413    8.420778   10.820116    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398356    6.222675   10.842927    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860419    8.085644   11.590516    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051482    5.868290   11.585744    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537485    7.694053   12.448957    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769150    5.494927   12.464299    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293483    7.308006   13.242469    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487551    5.115159   13.254535    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.975903    6.961421   14.092346    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175222    4.757473   14.081687    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654301    6.577883   14.911590    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.893617    4.396572   14.910374    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.393241    6.214581   15.727527    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.195474    8.436235   15.737487    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.114619    5.849775   16.563148    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.902358    8.051837   16.559300    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.762578    5.506555   17.409452    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.547641    7.703936   17.450553    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.445260    5.158126   18.271648    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.277136    7.347992   18.198913    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.198218    4.760939   19.027705    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.978326    6.964149   18.947233    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:33:34  -139.132518  -2.11
iter:   2 02:35:15  -140.985439  -2.22  -2.20
iter:   3 02:36:58  -139.308672  -2.53  -2.06
iter:   4 02:38:41  -137.951245  -3.34  -2.20
iter:   5 02:40:24  -137.929440  -3.74  -2.89
iter:   6 02:42:01  -137.913740c -4.24  -2.93
iter:   7 02:43:40  -137.907979c -4.44  -3.09
iter:   8 02:45:23  -137.907357c -4.61  -3.21
iter:   9 02:47:03  -137.908745c -4.96  -3.29
iter:  10 02:48:44  -137.906941c -5.32  -3.32
iter:  11 02:50:25  -137.905934c -5.38  -3.39
iter:  12 02:52:08  -137.905514c -5.35  -3.59
iter:  13 02:53:50  -137.905374c -5.76  -3.66
iter:  14 02:55:31  -137.905333c -6.19  -3.78
iter:  15 02:57:14  -137.905662c -6.11  -3.87
iter:  16 02:58:54  -137.905106c -6.09  -3.72
iter:  17 03:00:37  -137.905103c -6.30  -4.08c
iter:  18 03:02:17  -137.905009c -6.81  -4.18c
iter:  19 03:03:57  -137.905016c -6.96  -4.25c
iter:  20 03:05:40  -137.905028c -6.94  -4.38c
iter:  21 03:07:20  -137.905004c -7.42c -4.54c

Converged after 21 iterations.

Dipole moment: (-158.776701, -0.545714, 0.011552) |e|*Ang

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

Kinetic:       -241.821794
Potential:      +40.570668
External:        +0.000000
XC:             +67.833656
Entropy (-ST):   -2.526632
Local:           -3.224218
--------------------------
Free energy:   -139.168320
Extrapolated:  -137.905004

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43779    1.54634
  0   355     -0.42674    1.50642
  0   356     -0.38442    1.33309
  0   357     -0.35366    1.19018

  1   354     -0.37225    1.27792
  1   355     -0.36100    1.22529
  1   356     -0.33660    1.10681
  1   357     -0.33068    1.07743


Fermi level: -0.31516

No gap

Forces in eV/Ang:
  0 Pd    0.04315   -0.03823    0.07331
  1 Pd    0.04969   -0.03503    0.06521
  2 Pd   -0.04815    0.02772   -0.05047
  3 Pd   -0.02541    0.02375   -0.03044
  4 Pd    0.02680   -0.02185   -0.11059
  5 Pd    0.02663   -0.02979   -0.08558
  6 Pd   -0.02940    0.04084    0.03152
  7 Au   -0.04494    0.03618    0.05055
  8 Pd   -0.02959    0.01210    0.00432
  9 Pd   -0.04615    0.00067    0.00153
 10 Pd    0.01187    0.00974   -0.05704
 11 Pd    0.01242   -0.01776   -0.05615
 12 Au    0.00853    0.00046    0.10434
 13 Au    0.02762   -0.06334    0.11117
 14 Pd   -0.02085    0.00436    0.10524
 15 Pd    0.02388    0.01169    0.10892
 16 Pd    0.00722    0.02641   -0.09136
 17 Pd    0.01131    0.02883   -0.00962
 18 Pd    0.02473   -0.04374    0.03651
 19 Pd    0.00046   -0.04179    0.04610
 20 Au   -0.01329    0.02619    0.07748
 21 Au    0.00304    0.03071    0.09014
 22 Pd   -0.02704    0.02547   -0.03353
 23 Pd   -0.02973    0.02022   -0.04823
 24 Au    0.07625   -0.00856   -0.02112
 25 Au    0.01816   -0.07203   -0.01669
 26 Pd   -0.01212    0.02641   -0.01685
 27 Pd   -0.03897    0.01736   -0.03807
 28 Pd    0.00327   -0.04407   -0.09332
 29 Pd    0.04610    0.00503   -0.11700
 30 Pd   -0.06085    0.02715    0.05251
 31 Pd   -0.03811    0.03135   -0.07884
 32 Pd   -0.02436    0.03742    0.04764
 33 Pd   -0.00357    0.03962    0.04410
 34 Au   -0.01316    0.00068   -0.08135
 35 Pd    0.00535   -0.00604   -0.03473
 36 Pd    0.06425    0.03701    0.05513
 37 Pd   -0.02135   -0.03747    0.02778
 38 Au   -0.02131    0.01379    0.04250
 39 Pd    0.00269   -0.00168    0.03265
 40 Pd   -0.01584   -0.05256   -0.08303
 41 Pd   -0.01140    0.00867   -0.11618
 42 Pd    0.05952   -0.02789    0.06001
 43 Pd    0.07723   -0.02188    0.05921
 44 Au    0.01141   -0.00946    0.11184
 45 Pd   -0.00400   -0.04789   -0.00374
 46 Au   -0.04835    0.01637   -0.00896
 47 Pd   -0.00276    0.02493   -0.07443

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289564   -0.029942   10.060336    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109255    2.195449   10.061746    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.607139    4.006489   10.845128    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801405    1.819899   10.844847    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261934    3.695818   11.558335    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447117    1.476658   11.568023    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969093    3.329997   12.455121    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.152391    1.121967   12.435433    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693457    2.924434   13.262639    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.921733    0.735437   13.260470    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.349373    2.593896   14.080352    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578649    0.384764   14.089252    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.098663    2.218205   14.939318    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.254825   -0.002811   14.937518    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813810    1.835618   15.726153    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561513    4.024475   15.710734    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488986    1.464724   16.544007    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285632    3.631982   16.554579    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173812    1.077307   17.470889    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989551    3.301425   17.443446    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.860453    0.738837   18.282899    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.664833    2.950082   18.277950    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594296    0.363165   18.924582    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388130    2.545660   18.931862    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.877620    4.379141    9.985665    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.681881    6.594486    9.982361    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.197934    8.422133   10.816626    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.394810    6.223591   10.841640    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858765    8.082767   11.564233    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054987    5.870041   11.554374    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.521250    7.698403   12.456679    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762449    5.499706   12.450788    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291627    7.312129   13.242694    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486723    5.119136   13.255092    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.974380    6.960840   14.077061    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176692    4.754643   14.072301    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.662276    6.579212   14.919676    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.895412    4.391874   14.913349    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.391254    6.211742   15.736806    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.198571    8.439942   15.742157    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.119278    5.837450   16.551578    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907247    8.053103   16.541435    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772664    5.502661   17.427311    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.557937    7.699988   17.478689    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.439140    5.164107   18.304429    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273610    7.342869   18.198438    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.193627    4.763024   19.028665    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.979252    6.968430   18.920324    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:09:41  -139.595207  -2.10
iter:   2 03:11:29  -148.266184  -1.89  -2.13
iter:   3 03:13:07  -138.734868  -2.32  -1.80
iter:   4 03:14:48  -138.024609  -3.09  -2.38
iter:   5 03:16:31  -137.971827  -3.66  -2.83
iter:   6 03:18:10  -137.958031c -4.07  -2.95
iter:   7 03:19:46  -137.948795c -4.49  -3.09
iter:   8 03:21:27  -137.947118c -4.62  -3.22
iter:   9 03:23:06  -137.946774c -5.10  -3.33
iter:  10 03:24:52  -137.948123c -5.23  -3.41
iter:  11 03:26:32  -137.947175c -5.36  -3.43
iter:  12 03:28:13  -137.945467c -5.32  -3.54
iter:  13 03:29:59  -137.945420c -6.02  -3.78
iter:  14 03:31:45  -137.945283c -6.12  -3.87
iter:  15 03:33:26  -137.945074c -5.99  -3.87
iter:  16 03:35:09  -137.945081c -6.28  -4.18c
iter:  17 03:36:46  -137.945091c -6.82  -4.31c
iter:  18 03:38:27  -137.945119c -7.09  -4.36c
iter:  19 03:40:09  -137.945150c -7.22  -4.36c
iter:  20 03:41:53  -137.945134c -7.07  -4.38c
iter:  21 03:43:32  -137.945184c -7.49c -4.53c

Converged after 21 iterations.

Dipole moment: (-156.515731, 0.398845, 0.009085) |e|*Ang

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

Kinetic:       -244.410098
Potential:      +42.629409
External:        +0.000000
XC:             +68.304911
Entropy (-ST):   -2.518175
Local:           -3.210319
--------------------------
Free energy:   -139.204271
Extrapolated:  -137.945184

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44662    1.54470
  0   355     -0.43623    1.50712
  0   356     -0.39187    1.32482
  0   357     -0.36310    1.19082

  1   354     -0.38083    1.27462
  1   355     -0.36934    1.22073
  1   356     -0.34549    1.10479
  1   357     -0.33886    1.07191


Fermi level: -0.32446

No gap

Forces in eV/Ang:
  0 Pd    0.03783   -0.00823    0.01784
  1 Pd    0.01205   -0.03775   -0.00239
  2 Pd   -0.00849    0.02412   -0.04335
  3 Pd   -0.01561    0.01217   -0.03535
  4 Pd    0.01048   -0.01449   -0.02029
  5 Pd    0.03240   -0.01376   -0.01450
  6 Pd   -0.01349   -0.00945    0.03094
  7 Au    0.00203   -0.00998    0.04947
  8 Pd   -0.00881    0.02544    0.06071
  9 Pd   -0.03617    0.01921    0.02289
 10 Pd   -0.00109    0.01240   -0.01791
 11 Pd   -0.00872    0.00902   -0.05700
 12 Au   -0.01245    0.01038    0.07901
 13 Au    0.01881   -0.01495    0.07584
 14 Pd   -0.01843   -0.00015    0.04796
 15 Pd    0.04817   -0.00664    0.05998
 16 Pd    0.01986    0.00084   -0.06502
 17 Pd    0.02715    0.03190   -0.04318
 18 Pd    0.00625    0.00693   -0.05095
 19 Pd   -0.04972   -0.00154   -0.00284
 20 Au    0.01698   -0.02168    0.01195
 21 Au    0.03185   -0.00300    0.04480
 22 Pd   -0.04323    0.03636    0.00854
 23 Pd   -0.04014    0.03440    0.04109
 24 Au    0.03022   -0.02685   -0.04871
 25 Au    0.03107   -0.02055   -0.02942
 26 Pd   -0.05173    0.02431    0.01433
 27 Pd   -0.02339    0.01629   -0.01072
 28 Pd    0.00100   -0.01820   -0.02766
 29 Pd   -0.00253    0.00878   -0.02792
 30 Pd    0.01567   -0.00070    0.02872
 31 Pd    0.00066    0.01438    0.02765
 32 Pd   -0.03202    0.01324    0.02807
 33 Pd   -0.01530    0.02547    0.04274
 34 Au    0.00684   -0.01381   -0.06161
 35 Pd   -0.03330    0.02602   -0.03210
 36 Pd   -0.02177   -0.00657    0.01730
 37 Pd    0.00261    0.01348    0.01977
 38 Au    0.02379   -0.01555    0.01118
 39 Pd    0.02920   -0.05287    0.04090
 40 Pd   -0.01862   -0.01161   -0.06955
 41 Pd   -0.02874   -0.01964   -0.07295
 42 Pd    0.00255    0.00523   -0.02564
 43 Pd    0.01091    0.01118   -0.03735
 44 Au    0.05313   -0.04634    0.05755
 45 Pd    0.06592   -0.04182    0.01453
 46 Au   -0.02938    0.01815   -0.02814
 47 Pd   -0.02725    0.01645   -0.02251

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295475   -0.035175   10.067943    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115374    2.190375   10.066892    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605802    4.008510   10.840758    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799689    1.821439   10.841856    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262353    3.696081   11.546327    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448399    1.475204   11.558283    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966230    3.332651   12.459905    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.148792    1.124138   12.447447    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691292    2.927523   13.267531    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916649    0.738184   13.262211    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.349052    2.596208   14.074378    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577319    0.386507   14.079851    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.097336    2.217554   14.950701    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.258287   -0.004235   14.948701    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813238    1.835327   15.736234    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566029    4.024154   15.721263    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490457    1.466426   16.533453    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288158    3.635696   16.550231    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175443    1.074804   17.473649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986111    3.299996   17.451012    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.859944    0.738837   18.293065    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.665889    2.951589   18.291518    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588601    0.368183   18.916849    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383016    2.548969   18.928273    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.884358    4.374371    9.978435    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.687286    6.589381    9.977172    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.193826    8.424596   10.817266    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391507    6.225365   10.840988    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858077    8.080502   11.552084    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054929    5.871717   11.540699    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.517976    7.699354   12.462215    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760738    5.502585   12.450553    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287437    7.314932   13.244715    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484386    5.122946   13.258857    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.975058    6.958690   14.065000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173232    4.756782   14.065140    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660867    6.577500   14.923596    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.897387    4.393152   14.916162    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.393976    6.207592   15.741839    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.203335    8.435452   15.748064    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.119290    5.832096   16.540514    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.906180    8.051328   16.528268    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775822    5.502211   17.430059    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.561524    7.699887   17.484914    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.442937    5.161559   18.321964    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280074    7.336598   18.199981    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.189300    4.765696   19.025668    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.976384    6.971525   18.907924    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:46:00  -138.143347  -2.79
iter:   2 03:47:38  -139.950490  -2.81  -2.62
iter:   3 03:49:19  -138.013047  -3.19  -2.13
iter:   4 03:51:02  -137.965162  -4.03  -2.91
iter:   5 03:52:40  -137.962863c -4.58  -3.28
iter:   6 03:54:21  -137.960731c -4.91  -3.36
iter:   7 03:56:05  -137.960184c -5.11  -3.49
iter:   8 03:57:46  -137.959643c -5.56  -3.63
iter:   9 03:59:32  -137.959736c -5.62  -3.72
iter:  10 04:01:12  -137.959310c -5.83  -3.84
iter:  11 04:02:50  -137.959357c -6.23  -3.91
iter:  12 04:04:31  -137.959315c -6.44  -4.07c
iter:  13 04:06:02  -137.959338c -6.62  -4.09c
iter:  14 04:08:01  -137.959233c -6.66  -4.22c
iter:  15 04:09:50  -137.959278c -6.85  -4.43c
iter:  16 04:11:23  -137.959206c -7.17  -4.53c
iter:  17 04:13:08  -137.959226c -7.46c -4.56c

Converged after 17 iterations.

Dipole moment: (-156.261199, 0.698735, 0.008701) |e|*Ang

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

Kinetic:       -245.565725
Potential:      +43.579420
External:        +0.000000
XC:             +68.490579
Entropy (-ST):   -2.515787
Local:           -3.205607
--------------------------
Free energy:   -139.217120
Extrapolated:  -137.959226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45180    1.54569
  0   355     -0.44114    1.50717
  0   356     -0.39600    1.32144
  0   357     -0.36870    1.19422

  1   354     -0.38564    1.27425
  1   355     -0.37437    1.22134
  1   356     -0.35039    1.10477
  1   357     -0.34321    1.06916


Fermi level: -0.32935

No gap

Forces in eV/Ang:
  0 Pd    0.02567    0.01444    0.00783
  1 Pd   -0.01399   -0.03018    0.00022
  2 Pd    0.00966    0.00152   -0.00662
  3 Pd    0.00973   -0.00319   -0.00152
  4 Pd    0.00068   -0.01022   -0.00219
  5 Pd    0.01341    0.00508   -0.00241
  6 Pd   -0.00285   -0.00407    0.00741
  7 Au    0.01019   -0.00743    0.00115
  8 Pd    0.00146    0.01806    0.03166
  9 Pd   -0.00940    0.01164    0.02063
 10 Pd   -0.00983    0.01534   -0.00747
 11 Pd   -0.00240    0.01046   -0.03744
 12 Au    0.01146    0.02561    0.03466
 13 Au   -0.00696   -0.03188    0.03053
 14 Pd   -0.01433    0.00901    0.03043
 15 Pd    0.02504   -0.00687    0.04429
 16 Pd    0.00868    0.00045   -0.00931
 17 Pd    0.00511   -0.00121   -0.01189
 18 Pd   -0.00485    0.01231   -0.02075
 19 Pd   -0.01549    0.00646    0.00502
 20 Au    0.00185   -0.00367   -0.01402
 21 Au   -0.00429    0.00851    0.00658
 22 Pd   -0.01547    0.00844   -0.00213
 23 Pd   -0.01026    0.00066    0.02744
 24 Au    0.00118   -0.01733   -0.02118
 25 Au    0.01839    0.00299   -0.01576
 26 Pd   -0.03200    0.01263    0.02768
 27 Pd   -0.00009   -0.00416    0.00499
 28 Pd   -0.00231    0.00209   -0.02128
 29 Pd   -0.00788   -0.00330   -0.01905
 30 Pd    0.01583   -0.00228    0.01087
 31 Pd    0.01287   -0.01304   -0.00885
 32 Pd   -0.01187    0.00228    0.01958
 33 Pd   -0.01660    0.00148    0.01667
 34 Au   -0.01892    0.01018   -0.04380
 35 Pd   -0.01687    0.00728   -0.03932
 36 Pd    0.00320    0.00381    0.00992
 37 Pd   -0.00354   -0.01033    0.01914
 38 Au   -0.00834    0.00782    0.00871
 39 Pd    0.02412   -0.03936    0.01920
 40 Pd    0.01056   -0.00352   -0.03876
 41 Pd   -0.00735   -0.01138   -0.02700
 42 Pd    0.00369    0.00234   -0.01412
 43 Pd   -0.00386   -0.00296   -0.02624
 44 Au    0.00830   -0.00477    0.01255
 45 Pd    0.02715   -0.00359    0.01021
 46 Au    0.00458    0.00380   -0.01853
 47 Pd   -0.00003   -0.00256   -0.00895

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301632   -0.036416   10.073519    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.117097    2.184148   10.070608    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606736    4.008935   10.838959    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800846    1.821454   10.841397    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262168    3.695502   11.538324    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449593    1.475724   11.551598    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964431    3.334486   12.462919    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.147567    1.125196   12.454694    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690347    2.931238   13.272501    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913223    0.740988   13.265491    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.347677    2.599340   14.069698    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576466    0.388878   14.070221    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.098545    2.219962   14.959623    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.259081   -0.009042   14.957025    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.811694    1.836422   15.746026    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570610    4.023312   15.732902    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491579    1.467836   16.527984    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289085    3.636720   16.547749    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175617    1.074465   17.475262    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984108    3.300000   17.457660    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.859022    0.739667   18.297567    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.664112    2.954105   18.299834    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584368    0.371196   18.910268    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379911    2.549620   18.927565    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.887864    4.369675    9.972578    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.692389    6.587180    9.972569    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188817    8.426913   10.821207    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390322    6.225082   10.841879    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857170    8.080103   11.541367    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053881    5.871933   11.529226    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.517194    7.699731   12.466484    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761434    5.501864   12.447382    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284206    7.316832   13.247704    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480853    5.124635   13.261722    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.972257    6.959403   14.052623    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169980    4.758039   14.055480    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661473    6.577093   14.927052    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.898198    4.391921   14.920096    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.393339    6.206429   15.746631    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.208915    8.429085   15.753059    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.121862    5.828208   16.530200    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.905813    8.049491   16.518449    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778690    5.501846   17.431257    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.563020    7.698554   17.487544    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.444208    5.161594   18.333367    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285298    7.333601   18.201834    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.188375    4.767257   19.022041    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.975785    6.972472   18.898668    ( 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 04:15:19  -138.052508  -2.97
iter:   2 04:16:45  -138.863768  -3.16  -2.78
iter:   3 04:18:10  -137.986776  -3.52  -2.29
iter:   4 04:19:35  -137.967146  -4.36  -3.07
iter:   5 04:21:01  -137.965766c -4.91  -3.40
iter:   6 04:22:26  -137.964574c -5.13  -3.50
iter:   7 04:23:51  -137.964341c -5.29  -3.64
iter:   8 04:25:16  -137.964096c -5.72  -3.78
iter:   9 04:26:56  -137.964189c -5.84  -3.90
iter:  10 04:28:42  -137.963925c -6.13  -3.97
iter:  11 04:30:11  -137.964027c -6.40  -4.09c
iter:  12 04:31:41  -137.963913c -6.62  -4.20c
iter:  13 04:33:21  -137.963958c -6.77  -4.28c
iter:  14 04:34:51  -137.963923c -6.87  -4.44c
iter:  15 04:36:17  -137.963920c -7.15  -4.55c
iter:  16 04:37:57  -137.963924c -7.53c -4.62c

Converged after 16 iterations.

Dipole moment: (-155.783864, 1.036944, 0.009183) |e|*Ang

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

Kinetic:       -246.177712
Potential:      +44.078154
External:        +0.000000
XC:             +68.603857
Entropy (-ST):   -2.514151
Local:           -3.211148
--------------------------
Free energy:   -139.220999
Extrapolated:  -137.963924

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45524    1.54740
  0   355     -0.44391    1.50646
  0   356     -0.39828    1.31836
  0   357     -0.37203    1.19602

  1   354     -0.38826    1.27264
  1   355     -0.37772    1.22323
  1   356     -0.35332    1.10467
  1   357     -0.34538    1.06524


Fermi level: -0.33231

No gap

Forces in eV/Ang:
  0 Pd   -0.00208    0.01614   -0.00372
  1 Pd   -0.01491   -0.00313   -0.00219
  2 Pd    0.00518   -0.00569    0.00707
  3 Pd    0.00749    0.00044    0.02235
  4 Pd   -0.00171   -0.00998    0.01626
  5 Pd    0.00584    0.00774    0.01477
  6 Pd    0.01195   -0.00779   -0.01752
  7 Au    0.00239    0.00389    0.00544
  8 Pd   -0.00029    0.00135    0.01684
  9 Pd    0.01307    0.01574    0.01539
 10 Pd   -0.00096   -0.00376    0.01107
 11 Pd   -0.00369    0.00842    0.00271
 12 Au    0.00076   -0.00118   -0.00504
 13 Au   -0.00678    0.00982   -0.00965
 14 Pd    0.00737    0.00115   -0.01159
 15 Pd   -0.00378   -0.00200   -0.00480
 16 Pd   -0.00459   -0.01289    0.01174
 17 Pd   -0.00224   -0.00390    0.00056
 18 Pd   -0.00656    0.00467   -0.01107
 19 Pd    0.00084    0.01378    0.00266
 20 Au   -0.00448    0.00172   -0.01984
 21 Au   -0.00927    0.00858   -0.00103
 22 Pd    0.00220   -0.00715   -0.00841
 23 Pd    0.00374   -0.01015    0.01543
 24 Au   -0.00976   -0.01248    0.00181
 25 Au    0.00722    0.01135    0.00197
 26 Pd    0.00272   -0.00356    0.02996
 27 Pd    0.00434   -0.00986    0.01527
 28 Pd    0.00300    0.00531    0.00035
 29 Pd   -0.00198   -0.00785    0.00081
 30 Pd    0.00808   -0.00632   -0.01763
 31 Pd    0.00231   -0.00801   -0.00523
 32 Pd   -0.00619   -0.01114    0.00713
 33 Pd   -0.00686   -0.00605    0.00884
 34 Au    0.01214   -0.00309   -0.02496
 35 Pd   -0.01021    0.00287   -0.00903
 36 Pd   -0.01999   -0.01003   -0.01688
 37 Pd    0.01051    0.00802   -0.00657
 38 Au    0.00202   -0.00473   -0.00401
 39 Pd   -0.00492   -0.00133   -0.00641
 40 Pd    0.00700    0.00216   -0.00836
 41 Pd    0.01306   -0.00035   -0.00121
 42 Pd   -0.00562    0.00513   -0.01197
 43 Pd   -0.01684    0.00272   -0.01561
 44 Au   -0.00652    0.00886   -0.00525
 45 Pd   -0.00473    0.01627    0.00256
 46 Au    0.01721   -0.00401   -0.00940
 47 Pd    0.01493   -0.01131   -0.00092

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.908    34.908   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    170.616   170.616   1.2% |
Hamiltonian:                                22.899     0.110   0.0% |
 Atomic:                                     3.495     1.916   0.0% |
  XC Correction:                             1.579     1.579   0.0% |
 Calculate atomic Hamiltonians:             13.394    13.394   0.1% |
 Communicate:                                0.044     0.044   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.086     0.086   0.0% |
 XC 3D grid:                                 5.768     5.768   0.0% |
LCAO initialization:                       149.135     0.404   0.0% |
 LCAO eigensolver:                           8.162     0.002   0.0% |
  Calculate projections:                     0.078     0.078   0.0% |
  DenseAtomicCorrection:                     0.070     0.070   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.529     0.529   0.0% |
  Potential matrix:                          7.430     7.430   0.1% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                             138.623   138.623   1.0% |
 Set positions (LCAO WFS):                   1.946     0.547   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.936     0.936   0.0% |
  ST tci:                                    0.371     0.371   0.0% |
  mktci:                                     0.089     0.089   0.0% |
PWDescriptor:                                1.056     1.056   0.0% |
Redistribute:                                0.044     0.044   0.0% |
SCF-cycle:                               13351.088   735.424   5.3% |-|
 Davidson:                               11121.545  2285.849  16.6% |------|
  Apply H:                                 957.885   940.807   6.8% |--|
   HMM T:                                   17.077    17.077   0.1% |
  Subspace diag:                          1872.049     0.039   0.0% |
   calc_h_matrix:                         1324.072   320.358   2.3% ||
    Apply H:                              1003.714   985.276   7.1% |--|
     HMM T:                                 18.438    18.438   0.1% |
   diagonalize:                             35.962    35.962   0.3% |
   rotate_psi:                             511.976   511.976   3.7% ||
  calc. matrices:                         4029.122  2097.079  15.2% |-----|
   Apply H:                               1932.043  1897.269  13.8% |-----|
    HMM T:                                  34.775    34.775   0.3% |
  diagonalize:                             896.476   896.476   6.5% |--|
  rotate_psi:                             1080.164  1080.164   7.8% |--|
 Density:                                  908.109     0.008   0.0% |
  Atomic density matrices:                   2.650     2.650   0.0% |
  Mix:                                     332.940   332.940   2.4% ||
  Multipole moments:                         0.164     0.164   0.0% |
  Pseudo density:                          572.348   572.341   4.2% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              542.929     2.340   0.0% |
  Atomic:                                  104.012    70.872   0.5% |
   XC Correction:                           33.140    33.140   0.2% |
  Calculate atomic Hamiltonians:           306.179   306.179   2.2% ||
  Communicate:                               1.435     1.435   0.0% |
  Poisson:                                   1.455     1.455   0.0% |
  XC 3D grid:                              127.509   127.509   0.9% |
 Orthonormalize:                            43.081     0.003   0.0% |
  calc_s_matrix:                             7.093     7.093   0.1% |
  inverse-cholesky:                          0.712     0.712   0.0% |
  projections:                              23.741    23.741   0.2% |
  rotate_psi_s:                             11.532    11.532   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      59.175    59.175   0.4% |
-------------------------------------------------------------------
Total:                                             13788.923 100.0%

Memory usage: 1.34 GiB
Date: Thu Mar 23 04:38:30 2023
