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

User:   lacmarco@node438.cluster
Date:   Wed Mar 22 17:15:10 2023
Arch:   x86_64
Pid:    22112
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: -10243855.690308

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: 224.31 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        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 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 17:19:23  -174.413865
iter:   2 17:20:58  -163.272417  -1.30  -1.20
iter:   3 17:22:33  -169.823494  -1.49  -1.26
iter:   4 17:24:08  -163.326943  -1.21  -1.25
iter:   5 17:25:43  -149.801389  -0.68  -1.31
iter:   6 17:27:18  -142.977134  -1.60  -1.66
iter:   7 17:28:54  -136.970902  -1.87  -1.78
iter:   8 17:30:30  -135.517248  -2.18  -1.83
iter:   9 17:32:06  -135.721384  -2.20  -1.93
iter:  10 17:33:43  -136.050883  -2.59  -2.01
iter:  11 17:35:20  -134.720311  -2.91  -2.01
iter:  12 17:36:56  -134.657960  -3.20  -2.16
iter:  13 17:38:33  -134.529014c -3.11  -2.22
iter:  14 17:40:11  -134.447023c -3.19  -2.36
iter:  15 17:41:48  -134.426316c -3.55  -2.45
iter:  16 17:43:26  -134.457775c -3.42  -2.53
iter:  17 17:45:03  -134.296725c -3.69  -2.55
iter:  18 17:46:40  -134.287474c -3.84  -2.90
iter:  19 17:48:16  -134.284822c -4.71  -3.05
iter:  20 17:49:53  -134.280579c -4.47  -3.09
iter:  21 17:51:30  -134.280827c -4.87  -3.20
iter:  22 17:53:07  -134.282533c -5.10  -3.25
iter:  23 17:54:43  -134.281067c -5.50  -3.25
iter:  24 17:56:19  -134.280848c -5.77  -3.34
iter:  25 17:57:55  -134.281080c -5.46  -3.43
iter:  26 17:59:31  -134.281543c -5.41  -3.53
iter:  27 18:01:07  -134.281256c -5.77  -3.68
iter:  28 18:02:44  -134.280962c -6.25  -3.75
iter:  29 18:04:21  -134.281135c -6.19  -3.78
iter:  30 18:05:59  -134.280537c -6.10  -3.77
iter:  31 18:07:37  -134.280379c -6.18  -3.81
iter:  32 18:09:16  -134.280323c -6.51  -3.91
iter:  33 18:10:54  -134.280257c -6.76  -4.00c
iter:  34 18:12:33  -134.280267c -6.55  -4.19c
iter:  35 18:14:13  -134.280247c -7.29  -4.31c
iter:  36 18:15:52  -134.280302c -7.53c -4.36c

Converged after 36 iterations.

Dipole moment: (-158.754403, -1.629136, 0.137017) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -230.622185
Potential:      +32.807445
External:        +0.000000
XC:             +68.161040
Entropy (-ST):   -2.566238
Local:           -3.343483
--------------------------
Free energy:   -135.563421
Extrapolated:  -134.280302

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47869    1.53267
  0   350     -0.43381    1.35353
  0   351     -0.41971    1.29037
  0   352     -0.39822    1.18920

  1   349     -0.40619    1.22733
  1   350     -0.39721    1.18435
  1   351     -0.37895    1.09489
  1   352     -0.36842    1.04251


Fermi level: -0.35992

No gap

Forces in eV/Ang:
  0 Pd    0.02955   -0.06532    0.31230
  1 Pd    0.07255   -0.02132    0.32108
  2 Pd    0.20088   -0.19233    0.19665
  3 Pd    0.07672   -0.12994    0.16541
  4 Pd   -0.13701    0.19518   -0.26934
  5 Pd   -0.22810    0.10139   -0.27198
  6 Pd    0.02025    0.10205   -0.08792
  7 Au   -0.04325    0.03406   -0.54308
  8 Pd    0.08695   -0.06038    0.01033
  9 Pd    0.29102    0.00626   -0.10768
 10 Pd   -0.34515    0.21391   -0.02110
 11 Pd   -0.08863    0.16429    0.09113
 12 Au    0.20295    0.32150    0.18712
 13 Au   -0.32729   -0.05227    0.10665
 14 Pd    0.12642    0.04220   -0.35003
 15 Pd   -0.15149   -0.10161   -0.41086
 16 Pd    0.12689   -0.07963    0.04986
 17 Pd    0.21098   -0.09633    0.27175
 18 Pd   -0.10375    0.09586    0.42245
 19 Pd   -0.06566    0.17794    0.06030
 20 Au   -0.21206   -0.10623    0.42118
 21 Au   -0.07919    0.10285    0.40769
 22 Pd    0.05372   -0.05334   -0.40597
 23 Pd   -0.10039   -0.18324   -0.52743
 24 Au   -0.09667   -0.10174   -0.08193
 25 Au    0.07228    0.12646   -0.09322
 26 Pd    0.04973   -0.01686    0.03454
 27 Pd    0.13520   -0.04319    0.18512
 28 Pd   -0.07885    0.21347   -0.27410
 29 Pd   -0.22475    0.03696   -0.27258
 30 Pd   -0.13400   -0.02716   -0.11792
 31 Pd    0.03482   -0.03397    0.15110
 32 Pd    0.10410   -0.23674   -0.25590
 33 Pd    0.02760   -0.13766   -0.13204
 34 Au    0.03785    0.02071   -0.00601
 35 Pd   -0.06362   -0.03148   -0.03043
 36 Pd   -0.11768   -0.11347   -0.07659
 37 Pd    0.12473   -0.02034   -0.01031
 38 Au    0.16702   -0.12083   -0.05601
 39 Pd    0.13748   -0.04200    0.04985
 40 Pd    0.13324   -0.20074    0.40489
 41 Pd    0.19525   -0.16958    0.11528
 42 Pd   -0.25612    0.10965    0.17689
 43 Pd   -0.15193    0.10810    0.43405
 44 Au    0.10874    0.09845    0.42334
 45 Pd    0.09113   -0.00160   -0.08162
 46 Pd    0.07948    0.17596   -0.60019

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                                         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     6.283841   -0.006532   10.031230    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083327    2.196513   10.032108    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.608194    4.011616   10.839051    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800593    1.819210   10.835927    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267185    3.683926   11.611839    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462890    1.475902   11.611575    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975690    3.308173   12.449368    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.174154    1.102728   12.403852    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699209    2.925489   13.278580    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.924429    0.733507   13.266779    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.348778    2.586477   14.094823    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579244    0.382870   14.106046    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.096367    2.230795   14.935032    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.248157   -0.005227   14.926985    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805562    1.836424   15.700703    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572957    4.020689   15.694620    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498389    1.457800   16.560079    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301984    3.654775   16.582268    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168104    1.108908   17.416724    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.967099    3.315762   17.380510    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.874122    0.722259   18.235984    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.682594    2.941812   18.234636    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593479    0.361106   18.972656    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373254    2.546762   18.960509    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861591    4.387116    9.991807    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.673672    6.608581    9.990678    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183452    8.426453   10.822840    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396813    6.225175   10.837898    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863373    8.083046   11.611363    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053597    5.866749   11.611515    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550638    7.692541   12.446368    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.772333    5.493216   12.473270    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291295    7.305143   13.251956    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488460    5.116406   13.264343    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.977450    6.964447   14.096332    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172117    4.760583   14.093890    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654677    6.584588   14.908661    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883731    4.395256   14.915289    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.399995    6.217411   15.730105    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.192227    8.423940   15.740692    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089396    5.842979   16.595582    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890784    8.044740   16.566621    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.743240    5.507577   17.392168    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.548844    7.706068   17.417884    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.496573    5.140017   18.236200    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289999    7.328657   18.185704    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.981613    6.979972   18.953234    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:18:21  -137.854052  -1.49
iter:   2 18:20:03  -138.104814  -1.92  -2.00
iter:   3 18:21:46  -138.393097  -2.23  -2.01
iter:   4 18:23:29  -134.810966  -2.75  -1.96
iter:   5 18:25:12  -134.677709  -3.12  -2.51
iter:   6 18:26:54  -134.600726c -3.41  -2.60
iter:   7 18:28:36  -134.579945c -3.62  -2.78
iter:   8 18:30:18  -134.576159c -3.95  -2.91
iter:   9 18:32:00  -134.575580c -4.51  -3.00
iter:  10 18:33:42  -134.574920c -4.66  -3.05
iter:  11 18:35:24  -134.571982c -4.55  -3.09
iter:  12 18:37:05  -134.569252c -4.82  -3.22
iter:  13 18:38:48  -134.569070c -5.21  -3.37
iter:  14 18:40:29  -134.568395c -5.09  -3.49
iter:  15 18:42:11  -134.568017c -5.40  -3.69
iter:  16 18:43:53  -134.568108c -5.71  -3.82
iter:  17 18:45:35  -134.568219c -5.91  -3.81
iter:  18 18:47:19  -134.567687c -6.15  -3.78
iter:  19 18:49:01  -134.567588c -6.42  -4.01c
iter:  20 18:50:44  -134.567518c -6.50  -4.13c
iter:  21 18:52:25  -134.567477c -6.77  -4.26c
iter:  22 18:54:08  -134.567491c -7.11  -4.33c
iter:  23 18:55:49  -134.567520c -7.17  -4.41c
iter:  24 18:57:31  -134.567516c -7.16  -4.37c
iter:  25 18:59:12  -134.567551c -7.33  -4.50c
iter:  26 19:00:56  -134.567563c -7.71c -4.65c

Converged after 26 iterations.

Dipole moment: (-162.042046, -1.026537, 0.116818) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -232.458464
Potential:      +33.749755
External:        +0.000000
XC:             +68.772298
Entropy (-ST):   -2.556466
Local:           -3.352920
--------------------------
Free energy:   -135.845796
Extrapolated:  -134.567563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48613    1.52098
  0   350     -0.44135    1.33968
  0   351     -0.42911    1.28448
  0   352     -0.40572    1.17383

  1   349     -0.41741    1.22988
  1   350     -0.40383    1.16465
  1   351     -0.38509    1.07233
  1   352     -0.37680    1.03102


Fermi level: -0.37060

No gap

Forces in eV/Ang:
  0 Pd   -0.01101   -0.09904    0.04669
  1 Pd    0.09853    0.02969    0.05386
  2 Pd   -0.01783   -0.02107    0.03478
  3 Pd    0.01919    0.00388    0.03230
  4 Pd   -0.01848    0.05175   -0.16414
  5 Pd   -0.07675    0.00627   -0.15184
  6 Pd   -0.01684    0.07364    0.03361
  7 Au   -0.07616    0.08021    0.30487
  8 Pd   -0.04303    0.00501   -0.10763
  9 Pd   -0.05518    0.00954   -0.01802
 10 Pd    0.07360   -0.01470   -0.05557
 11 Pd   -0.00130    0.00427   -0.00145
 12 Au   -0.10204   -0.14008   -0.08417
 13 Au    0.10635    0.05654   -0.05563
 14 Pd    0.06773   -0.03986    0.12629
 15 Pd   -0.01737    0.02333    0.10546
 16 Pd   -0.04237    0.07423   -0.04430
 17 Pd    0.00856    0.03071    0.12585
 18 Pd    0.05412   -0.04197    0.16991
 19 Pd    0.10370   -0.01201    0.15061
 20 Au   -0.09081    0.15936    0.12006
 21 Au   -0.14118    0.08620    0.07689
 22 Pd   -0.00341    0.00167   -0.18289
 23 Pd   -0.07985   -0.11536   -0.23222
 24 Au    0.06093   -0.01068    0.00118
 25 Au    0.01508   -0.05434   -0.01276
 26 Pd    0.09006   -0.04144   -0.03451
 27 Pd   -0.00867   -0.01745    0.01630
 28 Pd   -0.00599    0.00004   -0.17639
 29 Pd    0.01895    0.00456   -0.18687
 30 Pd   -0.10945    0.02063    0.05239
 31 Pd   -0.03524    0.00531   -0.08840
 32 Pd   -0.01949    0.04456   -0.00415
 33 Pd   -0.00858    0.03137   -0.03903
 34 Au   -0.02770   -0.04211   -0.02372
 35 Pd    0.03061   -0.03402   -0.01723
 36 Pd    0.04116   -0.04382    0.04466
 37 Pd    0.02514    0.06176    0.00081
 38 Au   -0.02957   -0.06081    0.05776
 39 Pd    0.01716    0.05706   -0.00955
 40 Pd    0.00150   -0.13395    0.09295
 41 Pd    0.03491    0.02605   -0.10342
 42 Pd    0.09914   -0.07253    0.11339
 43 Pd    0.06457   -0.09326    0.23577
 44 Au   -0.01322    0.05568    0.08346
 45 Pd   -0.03060   -0.00949   -0.06285
 46 Pd    0.05820    0.08555   -0.23845

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                                         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     6.283245   -0.019101   10.043285    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095997    2.199390   10.045162    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610562    4.005057   10.847247    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804423    1.816817   10.843165    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262122    3.694001   11.587500    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449285    1.478816   11.588562    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.974235    3.318684   12.451237    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.164640    1.112498   12.426339    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696259    2.924738   13.266690    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.924556    0.734717   13.262406    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.349546    2.589481   14.088109    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577167    0.386928   14.107867    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.089301    2.222030   14.929633    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.253000   -0.000002   14.923046    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.815938    1.832857   15.707295    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567704    4.021102   15.697543    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496382    1.464421   16.556179    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307542    3.656134   16.602351    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171936    1.106272   17.445047    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977341    3.318285   17.398774    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.859284    0.737882   18.258669    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.664981    2.953753   18.252167    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594265    0.360132   18.943231    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362081    2.529789   18.922888    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.866343    4.383698    9.990156    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.676943    6.605219    9.987212    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.194671    8.421422   10.819708    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398782    6.222271   10.843764    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860982    8.087699   11.585542    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.050836    5.868066   11.584547    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535401    7.694272   12.449696    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769125    5.493073   12.466611    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291368    7.305003   13.245917    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488095    5.116939   13.257075    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.975157    6.960158   14.093531    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174177    4.756068   14.091289    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.656746    6.577186   14.912020    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.889276    4.401765   14.915156    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.400304    6.207937   15.735387    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.197151    8.429447   15.740702    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092466    5.823532   16.614860    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898965    8.043979   16.557490    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.748821    5.501801   17.408783    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.552803    7.697926   17.453872    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.497453    5.148427   18.254812    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.288540    7.327554   18.176853    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.989894    6.993432   18.913326    ( 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 19:03:28  -135.698930  -2.05
iter:   2 19:05:12  -136.192329  -2.33  -2.23
iter:   3 19:06:56  -136.250077  -2.63  -2.21
iter:   4 19:08:41  -134.706195  -3.23  -2.16
iter:   5 19:10:27  -134.667261  -3.90  -2.84
iter:   6 19:12:11  -134.658194c -4.13  -2.99
iter:   7 19:13:55  -134.654359c -4.30  -3.09
iter:   8 19:15:38  -134.652421c -4.64  -3.21
iter:   9 19:17:22  -134.651635c -5.02  -3.30
iter:  10 19:19:05  -134.653196c -5.09  -3.40
iter:  11 19:20:47  -134.650903c -5.17  -3.42
iter:  12 19:22:30  -134.650579c -5.64  -3.64
iter:  13 19:24:13  -134.650466c -5.84  -3.78
iter:  14 19:25:56  -134.650382c -6.00  -3.88
iter:  15 19:27:39  -134.650395c -5.95  -4.01c
iter:  16 19:29:23  -134.650269c -6.43  -4.13c
iter:  17 19:31:06  -134.650295c -6.78  -4.18c
iter:  18 19:32:49  -134.650266c -6.96  -4.17c
iter:  19 19:34:32  -134.650208c -6.86  -4.21c
iter:  20 19:36:16  -134.650219c -6.96  -4.33c
iter:  21 19:37:59  -134.650227c -7.33  -4.41c
iter:  22 19:39:43  -134.650258c -7.14  -4.49c
iter:  23 19:41:28  -134.650292c -7.40  -4.62c
iter:  24 19:43:12  -134.650273c -7.67c -4.69c

Converged after 24 iterations.

Dipole moment: (-160.704830, -0.259054, 0.106222) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.600816
Potential:      +35.445363
External:        +0.000000
XC:             +69.136229
Entropy (-ST):   -2.541967
Local:           -3.360065
--------------------------
Free energy:   -135.921256
Extrapolated:  -134.650273

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49233    1.51155
  0   350     -0.45068    1.34218
  0   351     -0.43527    1.27247
  0   352     -0.41401    1.17151

  1   349     -0.42662    1.23198
  1   350     -0.41150    1.15930
  1   351     -0.39037    1.05495
  1   352     -0.38447    1.02553


Fermi level: -0.37936

No gap

Forces in eV/Ang:
  0 Pd    0.04673   -0.02845    0.07162
  1 Pd    0.03838   -0.03928    0.05886
  2 Pd   -0.04720    0.04017   -0.05868
  3 Pd   -0.03852    0.02941   -0.04670
  4 Pd    0.03364   -0.03142   -0.08496
  5 Pd    0.04741   -0.04128   -0.07084
  6 Pd   -0.03442    0.03819    0.04593
  7 Au   -0.04504    0.02374    0.04339
  8 Pd   -0.03433    0.01953    0.01995
  9 Pd   -0.05834   -0.00819    0.01825
 10 Pd    0.02335    0.02794   -0.02846
 11 Pd    0.01574   -0.03169   -0.05077
 12 Au    0.01466   -0.00750    0.09894
 13 Au    0.03388   -0.07303    0.11347
 14 Pd   -0.03934    0.00327    0.10134
 15 Pd    0.04412    0.00100    0.10616
 16 Pd   -0.00102    0.02214   -0.13471
 17 Pd    0.02613    0.02378   -0.01308
 18 Pd    0.04541   -0.06134   -0.00193
 19 Pd    0.01556   -0.06052    0.02549
 20 Au   -0.02095    0.08750    0.05161
 21 Au   -0.03678    0.04054    0.06030
 22 Pd   -0.06245    0.04505   -0.06436
 23 Pd   -0.09893   -0.03599   -0.02292
 24 Au    0.07388   -0.00556   -0.02127
 25 Au    0.01733   -0.07092   -0.01504
 26 Pd   -0.02915    0.02755   -0.01210
 27 Pd   -0.04797    0.02779   -0.03865
 28 Pd    0.01006   -0.05638   -0.06984
 29 Pd    0.05048    0.00311   -0.08548
 30 Pd   -0.05596    0.02900    0.05957
 31 Pd   -0.03915    0.04209   -0.06471
 32 Pd   -0.02427    0.04214    0.04786
 33 Pd   -0.00788    0.04371    0.04627
 34 Au   -0.03067   -0.02103   -0.05590
 35 Pd    0.00895   -0.00263   -0.01026
 36 Pd    0.06727    0.03508    0.05022
 37 Pd   -0.03690   -0.03710    0.03181
 38 Au   -0.02232    0.00689   -0.00389
 39 Pd    0.01673   -0.00327    0.01689
 40 Pd   -0.03186   -0.05416   -0.07171
 41 Pd   -0.01602    0.02419   -0.15928
 42 Pd    0.12003   -0.03219    0.03576
 43 Pd    0.08608   -0.03658    0.03627
 44 Au   -0.01619   -0.03130    0.05514
 45 Pd    0.01363    0.01157   -0.02433
 46 Pd    0.01679    0.08353   -0.06110

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289423   -0.027734   10.059465    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106028    2.195050   10.060083    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606852    4.006462   10.844013    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801328    1.818771   10.840913    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263648    3.694986   11.565673    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448905    1.475247   11.569027    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969379    3.328188   12.457186    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.155070    1.119282   12.435308    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691452    2.926541   13.265280    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919357    0.734112   13.262394    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.350007    2.595970   14.081870    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577778    0.385537   14.102587    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.090468    2.220683   14.942315    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.256405   -0.008220   14.937474    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.815415    1.832402   15.719978    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570420    4.020531   15.709082    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496609    1.468959   16.537548    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314654    3.658927   16.609846    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178365    1.098100   17.458114    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982385    3.312689   17.408948    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.849630    0.753901   18.276806    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.653391    2.964068   18.269549    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586781    0.365269   18.921212    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.344382    2.517660   18.902463    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.876888    4.380938    9.986109    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.680953    6.595790    9.983262    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.195140    8.423158   10.817321    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.394287    6.224556   10.842258    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860819    8.083679   11.565147    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054642    5.869239   11.561714    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.521660    7.698454   12.457692    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763161    5.498270   12.457063    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289071    7.308521   13.247984    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487163    5.121721   13.259538    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.970649    6.956082   14.085169    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175537    4.753898   14.088788    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665321    6.578287   14.919143    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.887387    4.398976   14.919202    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.398868    6.204556   15.736239    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.202197    8.430575   15.743339    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090452    5.808015   16.615483    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901318    8.045483   16.534367    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.764389    5.496485   17.420703    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564216    7.691201   17.474708    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.496535    5.148047   18.272020    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290582    7.328678   18.169914    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.995628    7.010529   18.886491    ( 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 19:45:42  -135.686453  -2.25
iter:   2 19:47:24  -144.252521  -2.03  -2.24
iter:   3 19:49:06  -135.204693  -2.50  -1.81
iter:   4 19:50:47  -134.750223  -3.17  -2.47
iter:   5 19:52:29  -134.708624  -3.80  -2.85
iter:   6 19:54:11  -134.705849c -4.23  -3.05
iter:   7 19:55:53  -134.695464c -4.58  -3.09
iter:   8 19:57:35  -134.693977c -4.69  -3.29
iter:   9 19:59:17  -134.693593c -5.18  -3.41
iter:  10 20:01:01  -134.693527c -5.34  -3.50
iter:  11 20:02:44  -134.692937c -5.41  -3.61
iter:  12 20:04:28  -134.692599c -5.69  -3.70
iter:  13 20:06:11  -134.692623c -6.15  -3.87
iter:  14 20:07:54  -134.692497c -6.18  -3.93
iter:  15 20:09:38  -134.692411c -6.18  -3.94
iter:  16 20:11:21  -134.692354c -6.46  -4.21c
iter:  17 20:13:04  -134.692331c -6.88  -4.29c
iter:  18 20:14:48  -134.692342c -7.13  -4.29c
iter:  19 20:16:32  -134.692344c -7.22  -4.36c
iter:  20 20:18:16  -134.692315c -7.30  -4.41c
iter:  21 20:20:00  -134.692372c -7.48c -4.48c

Converged after 21 iterations.

Dipole moment: (-158.114530, 0.785314, 0.098408) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -235.712424
Potential:      +36.284811
External:        +0.000000
XC:             +69.334448
Entropy (-ST):   -2.531650
Local:           -3.333383
--------------------------
Free energy:   -135.958197
Extrapolated:  -134.692372

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50072    1.50995
  0   350     -0.46121    1.34967
  0   351     -0.44259    1.26549
  0   352     -0.42238    1.16929

  1   349     -0.43573    1.23331
  1   350     -0.42013    1.15835
  1   351     -0.39651    1.04157
  1   352     -0.39362    1.02716


Fermi level: -0.38819

No gap

Forces in eV/Ang:
  0 Pd    0.02907   -0.01533    0.02023
  1 Pd    0.01847   -0.02576    0.01208
  2 Pd   -0.00419    0.01490   -0.01993
  3 Pd   -0.00705    0.00776   -0.00990
  4 Pd   -0.00106   -0.00497   -0.01532
  5 Pd    0.00901   -0.00072   -0.00768
  6 Pd   -0.01636   -0.00185    0.03240
  7 Au   -0.01082   -0.00067    0.07622
  8 Pd   -0.00216    0.01144    0.03767
  9 Pd   -0.02180    0.00805    0.01216
 10 Pd    0.01703    0.00203   -0.02929
 11 Pd   -0.00632    0.00519   -0.07948
 12 Au   -0.01276   -0.01600    0.05528
 13 Au    0.02843    0.00167    0.06176
 14 Pd   -0.02159    0.01117    0.03995
 15 Pd    0.02896   -0.00329    0.05413
 16 Pd    0.01242   -0.01004   -0.07152
 17 Pd   -0.00555   -0.00684   -0.02307
 18 Pd   -0.02848   -0.01237   -0.03373
 19 Pd   -0.02792   -0.00122    0.02373
 20 Au    0.01669    0.01240    0.02087
 21 Au    0.00627   -0.00681    0.04528
 22 Pd   -0.04853    0.03033   -0.05113
 23 Pd   -0.04141   -0.01910    0.04459
 24 Au    0.02847   -0.02642   -0.02899
 25 Au    0.02886   -0.02159   -0.02106
 26 Pd   -0.02992    0.01210    0.02371
 27 Pd   -0.01813    0.00754    0.00140
 28 Pd   -0.01572   -0.01466   -0.01501
 29 Pd   -0.00191    0.01501   -0.02262
 30 Pd    0.00109    0.00704    0.03356
 31 Pd   -0.00916    0.01947    0.01786
 32 Pd   -0.01678    0.02254    0.00619
 33 Pd   -0.01934    0.00658    0.00536
 34 Au    0.00536   -0.02384   -0.06267
 35 Pd   -0.01882    0.01089   -0.03864
 36 Pd   -0.03081   -0.01771    0.01995
 37 Pd    0.01832    0.00966    0.03349
 38 Au    0.01934   -0.01728    0.02789
 39 Pd    0.02153   -0.03206    0.02610
 40 Pd    0.02730    0.01608   -0.07664
 41 Pd   -0.00395   -0.01607   -0.07036
 42 Pd    0.00991    0.04573   -0.01952
 43 Pd    0.00778    0.01906   -0.00185
 44 Au    0.03631   -0.03416    0.02802
 45 Pd    0.04159   -0.01309    0.01299
 46 Pd    0.01097    0.03834   -0.02026

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295236   -0.034049   10.069017    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.113208    2.190527   10.068277    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605863    4.007775   10.841685    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800074    1.819880   10.840091    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263055    3.696192   11.553723    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447935    1.474670   11.558963    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965553    3.332163   12.463493    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.149539    1.122424   12.450353    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689557    2.928453   13.268663    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915366    0.735225   13.263345    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.351985    2.598884   14.075109    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576650    0.386669   14.090367    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.088507    2.217550   14.953343    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.261363   -0.009790   14.949943    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813780    1.833460   15.729388    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574310    4.019775   15.719574    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498387    1.469546   16.521812    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317003    3.658770   16.611789    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176527    1.093869   17.461475    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981101    3.311551   17.417582    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.846942    0.761999   18.288539    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.648586    2.967763   18.283803    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578052    0.370761   18.903322    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.331933    2.509049   18.897147    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.884312    4.375843    9.980543    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.686676    6.589876    9.978583    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192592    8.424685   10.819616    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390957    6.225823   10.843092    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858136    8.081449   11.553458    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054714    5.871904   11.548121    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.515711    7.700806   12.464876    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759830    5.502402   12.456253    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286267    7.312231   13.248221    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484199    5.123829   13.259844    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.969884    6.951083   14.073655    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173443    4.754172   14.082293    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663528    6.574997   14.924256    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.890323    4.400301   14.925005    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.401498    6.199766   15.740937    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.207521    8.427035   15.747832    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.094312    5.802999   16.608113    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.902822    8.043268   16.516965    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770480    5.500818   17.423806    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.568801    7.691106   17.485734    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.501649    5.144401   18.283978    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296959    7.327033   18.168477    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.999988    7.022800   18.869860    ( 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 20:22:33  -134.766987  -2.67
iter:   2 20:24:19  -134.737937  -3.38  -2.86
iter:   3 20:26:03  -134.723132c -3.96  -3.00
iter:   4 20:27:47  -134.723393c -4.31  -3.09
iter:   5 20:29:31  -134.710383c -4.62  -3.10
iter:   6 20:31:16  -134.709383c -4.74  -3.40
iter:   7 20:33:00  -134.709023c -5.07  -3.55
iter:   8 20:34:45  -134.708519c -5.38  -3.68
iter:   9 20:36:31  -134.708341c -5.51  -3.85
iter:  10 20:38:16  -134.708509c -5.85  -3.99
iter:  11 20:40:01  -134.708362c -6.07  -3.91
iter:  12 20:41:46  -134.708397c -6.39  -4.00c
iter:  13 20:43:31  -134.708274c -6.51  -4.16c
iter:  14 20:45:17  -134.708266c -6.51  -4.29c
iter:  15 20:47:03  -134.708233c -6.85  -4.47c
iter:  16 20:48:47  -134.708221c -7.21  -4.54c
iter:  17 20:50:31  -134.708231c -7.39  -4.58c
iter:  18 20:52:16  -134.708253c -7.46c -4.48c

Converged after 18 iterations.

Dipole moment: (-157.258235, 1.274990, 0.095051) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -236.045695
Potential:      +36.519159
External:        +0.000000
XC:             +69.419053
Entropy (-ST):   -2.527669
Local:           -3.336936
--------------------------
Free energy:   -135.972088
Extrapolated:  -134.708253

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50662    1.50900
  0   350     -0.46858    1.35502
  0   351     -0.44786    1.26140
  0   352     -0.42825    1.16797

  1   349     -0.44235    1.23556
  1   350     -0.42642    1.15902
  1   351     -0.40246    1.04060
  1   352     -0.39892    1.02288


Fermi level: -0.39434

No gap

Forces in eV/Ang:
  0 Pd    0.01803    0.00966    0.01549
  1 Pd   -0.00899   -0.02153    0.01446
  2 Pd    0.00268    0.00072   -0.00101
  3 Pd    0.00802   -0.00010    0.01211
  4 Pd   -0.00033   -0.00592    0.00389
  5 Pd    0.00582    0.00710    0.00407
  6 Pd    0.00364   -0.00266    0.00802
  7 Au    0.00583   -0.00597   -0.00023
  8 Pd    0.00156    0.01622    0.02731
  9 Pd   -0.00232    0.01081    0.01867
 10 Pd   -0.00945    0.01217   -0.01051
 11 Pd   -0.00188    0.00824   -0.04271
 12 Au    0.01691    0.02617    0.02915
 13 Au   -0.01093   -0.03866    0.01308
 14 Pd   -0.00735    0.00711    0.01624
 15 Pd    0.01907   -0.00634    0.02817
 16 Pd   -0.01384   -0.00146   -0.01840
 17 Pd   -0.01613   -0.01351   -0.01075
 18 Pd   -0.01826    0.00218   -0.00773
 19 Pd   -0.02336    0.02343    0.02073
 20 Au   -0.01080   -0.00434   -0.00955
 21 Au    0.00154    0.01611    0.01189
 22 Pd   -0.02283    0.01474   -0.03053
 23 Pd   -0.00264   -0.01301    0.04129
 24 Au    0.00115   -0.01686   -0.00491
 25 Au    0.01512    0.00278   -0.00381
 26 Pd   -0.02528    0.01026    0.02734
 27 Pd   -0.00053   -0.00525    0.00970
 28 Pd   -0.00388   -0.00287   -0.01242
 29 Pd   -0.00737   -0.00635   -0.01413
 30 Pd    0.01451   -0.00724    0.00749
 31 Pd    0.01059   -0.01514   -0.01047
 32 Pd   -0.01428   -0.00293    0.01490
 33 Pd   -0.01628    0.00134    0.01290
 34 Au   -0.01301    0.00867   -0.04789
 35 Pd   -0.01752    0.00111   -0.02940
 36 Pd    0.01209    0.00200   -0.00246
 37 Pd    0.00216   -0.02117    0.01925
 38 Au    0.00236   -0.00250    0.01132
 39 Pd    0.01959   -0.02728    0.01458
 40 Pd    0.02656    0.02290   -0.06091
 41 Pd    0.00168    0.00997   -0.04022
 42 Pd    0.00491    0.01909   -0.00667
 43 Pd   -0.00096    0.00273   -0.01641
 44 Au    0.03224   -0.01608    0.00619
 45 Pd    0.03176   -0.01529    0.02113
 46 Pd    0.00501    0.00187    0.00737

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300238   -0.036154   10.076180    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115798    2.185718   10.074805    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605661    4.008140   10.840927    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800844    1.820325   10.841830    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262671    3.696315   11.547350    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447696    1.475415   11.553504    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964355    3.334382   12.467448    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.147269    1.123705   12.458190    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688540    2.931647   13.272946    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913046    0.737262   13.266249    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.351678    2.602113   14.070368    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575959    0.388327   14.079514    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.089724    2.219350   14.961701    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.262317   -0.016188   14.956691    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.812710    1.834558   15.736654    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578434    4.018663   15.728716    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496677    1.470369   16.512167    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316040    3.657070   16.612496    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173957    1.091945   17.463914    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978294    3.314309   17.425526    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.842945    0.766363   18.293493    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.645251    2.972840   18.292416    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571185    0.375149   18.889535    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.325452    2.502353   18.898017    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.888131    4.371261    9.977609    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.691310    6.587302    9.976005    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188733    8.426505   10.824072    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389460    6.225453   10.844968    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856532    8.080127   11.544729    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053903    5.872002   11.538246    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.514009    7.700947   12.469317    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759628    5.501911   12.453184    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282933    7.313511   13.250475    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480642    5.125227   13.261637    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.967193    6.950078   14.061840    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170407    4.754002   14.075366    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665523    6.573818   14.926408    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.891807    4.397907   14.930122    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.402518    6.196978   15.744724    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.212805    8.422260   15.751665    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.099559    5.802521   16.597523    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904132    8.044204   16.502771    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.774936    5.504293   17.425645    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571384    7.690365   17.490532    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.508109    5.141234   18.291004    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.303817    7.324181   18.170144    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.003109    7.029157   18.861295    ( 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 20:54:49  -134.758321  -2.94
iter:   2 20:56:33  -135.502526  -3.29  -2.90
iter:   3 20:58:17  -134.720384  -3.60  -2.29
iter:   4 21:00:00  -134.717469  -4.49  -3.29
iter:   5 21:01:44  -134.715793c -4.97  -3.40
iter:   6 21:03:27  -134.715097c -5.04  -3.52
iter:   7 21:05:11  -134.714844c -5.33  -3.69
iter:   8 21:06:56  -134.715058c -5.63  -3.82
iter:   9 21:08:40  -134.714559c -5.72  -3.81
iter:  10 21:10:24  -134.714511c -6.10  -4.01c
iter:  11 21:12:08  -134.714424c -6.25  -4.15c
iter:  12 21:13:52  -134.714472c -6.59  -4.29c
iter:  13 21:15:35  -134.714420c -6.83  -4.38c
iter:  14 21:17:18  -134.714429c -6.92  -4.46c
iter:  15 21:19:01  -134.714424c -7.15  -4.59c
iter:  16 21:20:24  -134.714405c -7.52c -4.62c

Converged after 16 iterations.

Dipole moment: (-156.571282, 1.793524, 0.094183) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -236.194387
Potential:      +36.627808
External:        +0.000000
XC:             +69.455779
Entropy (-ST):   -2.526286
Local:           -3.340463
--------------------------
Free energy:   -135.977548
Extrapolated:  -134.714405

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50983    1.50898
  0   350     -0.47275    1.35919
  0   351     -0.45043    1.25834
  0   352     -0.43121    1.16668

  1   349     -0.44571    1.23617
  1   350     -0.42980    1.15979
  1   351     -0.40582    1.04125
  1   352     -0.40129    1.01862


Fermi level: -0.39756

No gap

Forces in eV/Ang:
  0 Pd   -0.00196    0.01551    0.00170
  1 Pd   -0.01530   -0.00412    0.00486
  2 Pd    0.00798   -0.00589    0.00717
  3 Pd    0.00652   -0.00284    0.02332
  4 Pd   -0.00195   -0.00818    0.01655
  5 Pd    0.00850    0.00550    0.01429
  6 Pd    0.00990   -0.00798   -0.00782
  7 Au    0.00627    0.00034   -0.00198
  8 Pd    0.00324    0.00642    0.01764
  9 Pd    0.00677    0.01393    0.01551
 10 Pd   -0.00802   -0.00540    0.00441
 11 Pd   -0.00112    0.00978   -0.01229
 12 Au    0.00271    0.00561    0.00208
 13 Au   -0.01122    0.00423   -0.01542
 14 Pd    0.00298    0.00424   -0.00625
 15 Pd   -0.00315    0.00035   -0.00505
 16 Pd   -0.00416   -0.00215    0.00917
 17 Pd   -0.00761   -0.00528   -0.00450
 18 Pd   -0.01092    0.00197   -0.00698
 19 Pd   -0.01704    0.02970    0.01413
 20 Au   -0.01285   -0.00576   -0.01934
 21 Au   -0.00157    0.01510   -0.00341
 22 Pd   -0.00984    0.00271   -0.01434
 23 Pd    0.01200   -0.00537    0.02047
 24 Au   -0.01264   -0.01051    0.00568
 25 Au    0.00508    0.01363    0.00537
 26 Pd   -0.00398   -0.00117    0.02719
 27 Pd    0.00532   -0.00969    0.01264
 28 Pd    0.00574    0.00242   -0.00280
 29 Pd   -0.00673   -0.01313   -0.00178
 30 Pd    0.01159   -0.01097   -0.02025
 31 Pd    0.00683   -0.01373   -0.00016
 32 Pd   -0.00674   -0.01457    0.00609
 33 Pd   -0.00546   -0.00540    0.00896
 34 Au    0.01248    0.00068   -0.03121
 35 Pd   -0.00958    0.00135   -0.01226
 36 Pd   -0.01345   -0.01115   -0.02423
 37 Pd    0.00905    0.00543   -0.00784
 38 Au    0.01063   -0.00706    0.00395
 39 Pd   -0.00659   -0.00131   -0.00361
 40 Pd    0.01345    0.01887   -0.03507
 41 Pd    0.00476    0.00221   -0.00661
 42 Pd   -0.00153    0.01072   -0.00787
 43 Pd   -0.00623   -0.00296   -0.01652
 44 Au    0.02151   -0.00260   -0.00140
 45 Pd    0.01318   -0.01315    0.01326
 46 Pd    0.00267   -0.01294    0.00237

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.204    36.204   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    170.271   170.271   1.2% |
Hamiltonian:                                25.234     0.159   0.0% |
 Atomic:                                     3.417     2.307   0.0% |
  XC Correction:                             1.110     1.110   0.0% |
 Calculate atomic Hamiltonians:             14.769    14.769   0.1% |
 Communicate:                                0.086     0.086   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.101     0.101   0.0% |
 XC 3D grid:                                 6.701     6.701   0.0% |
LCAO initialization:                       142.502     0.420   0.0% |
 LCAO eigensolver:                           8.783     0.002   0.0% |
  Calculate projections:                     0.083     0.083   0.0% |
  DenseAtomicCorrection:                     0.080     0.080   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           1.212     1.212   0.0% |
  Potential matrix:                          7.345     7.345   0.0% |
  Sum over cells:                            0.052     0.052   0.0% |
 LCAO to grid:                             131.396   131.396   0.9% |
 Set positions (LCAO WFS):                   1.903     0.435   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.983     0.983   0.0% |
  ST tci:                                    0.382     0.382   0.0% |
  mktci:                                     0.099     0.099   0.0% |
PWDescriptor:                                0.722     0.722   0.0% |
Redistribute:                                0.053     0.053   0.0% |
SCF-cycle:                               14298.406   350.837   2.4% ||
 Davidson:                               12367.627  2527.458  17.2% |------|
  Apply H:                                1006.441   990.008   6.7% |--|
   HMM T:                                   16.433    16.433   0.1% |
  Subspace diag:                          2012.745     0.045   0.0% |
   calc_h_matrix:                         1389.653   376.861   2.6% ||
    Apply H:                              1012.792   994.353   6.7% |--|
     HMM T:                                 18.439    18.439   0.1% |
   diagonalize:                             32.736    32.736   0.2% |
   rotate_psi:                             590.311   590.311   4.0% |-|
  calc. matrices:                         4342.752  2339.057  15.9% |-----|
   Apply H:                               2003.695  1970.734  13.4% |----|
    HMM T:                                  32.961    32.961   0.2% |
  diagonalize:                            1217.584  1217.584   8.3% |--|
  rotate_psi:                             1260.646  1260.646   8.6% |--|
 Density:                                  961.017     0.009   0.0% |
  Atomic density matrices:                   2.287     2.287   0.0% |
  Mix:                                     360.762   360.762   2.4% ||
  Multipole moments:                         0.182     0.182   0.0% |
  Pseudo density:                          597.776   597.768   4.1% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              570.993     2.989   0.0% |
  Atomic:                                   77.207    49.638   0.3% |
   XC Correction:                           27.569    27.569   0.2% |
  Calculate atomic Hamiltonians:           339.848   339.848   2.3% ||
  Communicate:                               1.320     1.320   0.0% |
  Poisson:                                   1.730     1.730   0.0% |
  XC 3D grid:                              147.899   147.899   1.0% |
 Orthonormalize:                            47.932     0.003   0.0% |
  calc_s_matrix:                             8.181     8.181   0.1% |
  inverse-cholesky:                          0.604     0.604   0.0% |
  projections:                              26.105    26.105   0.2% |
  rotate_psi_s:                             13.038    13.038   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      62.845    62.845   0.4% |
-------------------------------------------------------------------
Total:                                             14736.239 100.0%

Memory usage: 1.30 GiB
Date: Wed Mar 22 21:20:46 2023
