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

User:   lacmarco@node493.cluster
Date:   Wed Mar 22 15:26:41 2023
Arch:   x86_64
Pid:    17786
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: 224.43 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    Au                 
                                        Au        
                   Au             Pd              
             Pd     Pd      Au     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            PAu                
          Pd             Pd             Au        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Au             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 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 Au    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 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 15:30:32  -174.160188
iter:   2 15:32:00  -162.112273  -1.29  -1.20
iter:   3 15:33:29  -156.695027  -1.58  -1.27
iter:   4 15:34:58  -193.658907  -0.77  -1.31
iter:   5 15:36:28  -147.154148  -0.92  -1.27
iter:   6 15:37:57  -139.653043  -1.73  -1.72
iter:   7 15:39:27  -137.198804  -2.38  -1.79
iter:   8 15:40:56  -136.029891  -1.85  -1.87
iter:   9 15:42:26  -134.706695  -2.47  -1.93
iter:  10 15:43:56  -134.539063  -2.90  -2.05
iter:  11 15:45:27  -134.541734c -3.02  -2.09
iter:  12 15:46:57  -134.301569c -3.09  -2.14
iter:  13 15:48:27  -134.177130  -3.03  -2.20
iter:  14 15:49:57  -134.188966c -3.21  -2.35
iter:  15 15:51:28  -134.190900c -3.62  -2.51
iter:  16 15:52:57  -134.104123c -3.67  -2.50
iter:  17 15:54:28  -134.092982c -3.62  -2.69
iter:  18 15:55:59  -134.076776c -4.01  -2.80
iter:  19 15:57:31  -134.066915c -4.43  -2.92
iter:  20 15:59:01  -134.065865c -4.53  -3.04
iter:  21 16:00:33  -134.062171c -4.57  -3.09
iter:  22 16:02:04  -134.066253c -5.29  -3.22
iter:  23 16:03:36  -134.062577c -5.18  -3.18
iter:  24 16:05:06  -134.062342c -5.24  -3.30
iter:  25 16:06:36  -134.061566c -5.31  -3.41
iter:  26 16:08:06  -134.061704c -5.92  -3.58
iter:  27 16:09:36  -134.061556c -6.07  -3.71
iter:  28 16:11:06  -134.062167c -5.61  -3.80
iter:  29 16:12:35  -134.061263c -6.35  -3.81
iter:  30 16:14:06  -134.061469c -6.83  -3.95
iter:  31 16:15:36  -134.061215c -6.65  -4.16c
iter:  32 16:17:08  -134.061213c -6.68  -4.30c
iter:  33 16:18:38  -134.061151c -7.27  -4.47c
iter:  34 16:20:03  -134.061149c -7.46c -4.60c

Converged after 34 iterations.

Dipole moment: (-156.530072, 0.894715, -0.062918) |e|*Ang

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

Kinetic:       -223.959385
Potential:      +26.609188
External:        +0.000000
XC:             +67.965450
Entropy (-ST):   -2.605448
Local:           -3.373677
--------------------------
Free energy:   -135.363873
Extrapolated:  -134.061149

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47200    1.49141
  0   350     -0.45477    1.42337
  0   351     -0.42516    1.29471
  0   352     -0.39320    1.14294

  1   349     -0.41095    1.22857
  1   350     -0.39607    1.15697
  1   351     -0.38231    1.08923
  1   352     -0.35344    0.94518


Fermi level: -0.36442

No gap

Forces in eV/Ang:
  0 Pd    0.11908   -0.02019    0.32136
  1 Pd    0.07962   -0.22307    0.23253
  2 Pd   -0.20453   -0.04181   -0.09846
  3 Pd    0.08838   -0.06454    0.06013
  4 Au   -0.10675   -0.07795   -0.81689
  5 Pd   -0.18950    0.02935   -0.28875
  6 Au    0.10126   -0.07987   -0.26960
  7 Pd    0.00431   -0.11867   -0.04415
  8 Pd    0.17216   -0.28280   -0.04145
  9 Pd    0.10406   -0.22549    0.08966
 10 Pd   -0.01548   -0.24531    0.26183
 11 Pd   -0.13402    0.11033    0.18231
 12 Pd   -0.17186   -0.22501    0.12786
 13 Pd    0.10229    0.18544   -0.09796
 14 Pd    0.02109   -0.13988   -0.03881
 15 Pd    0.00973   -0.15660    0.00375
 16 Pd    0.10581    0.17944   -0.12565
 17 Pd    0.12356   -0.20979    0.15033
 18 Pd    0.17471    0.17028    0.15209
 19 Pd    0.05859   -0.31270    0.17657
 20 Pd   -0.22862    0.19480   -0.19548
 21 Pd   -0.09638    0.02888   -0.13434
 22 Au   -0.01483    0.24946    0.18508
 23 Pd   -0.16918   -0.09234   -0.51220
 24 Pd    0.18274    0.04125    0.33733
 25 Pd    0.00479   -0.11066    0.29958
 26 Pd   -0.00821    0.01216    0.12786
 27 Pd    0.07057    0.15349   -0.16467
 28 Pd   -0.21134    0.05617   -0.29686
 29 Pd    0.01779    0.34940   -0.32524
 30 Au   -0.12621    0.26391   -0.17600
 31 Pd   -0.17177    0.10322   -0.27789
 32 Pd    0.33026    0.11683    0.06482
 33 Au   -0.03526   -0.11097    0.19831
 34 Pd   -0.01576    0.26831   -0.18415
 35 Pd   -0.09275    0.09305    0.20751
 36 Pd   -0.11152    0.09642   -0.03262
 37 Au    0.18834   -0.02351    0.06742
 38 Pd    0.09071    0.07400   -0.09267
 39 Pd   -0.09982    0.19811   -0.12014
 40 Au   -0.28861   -0.17522    0.40987
 41 Pd    0.00014    0.10101   -0.29242
 42 Pd    0.00749   -0.20536    0.29784
 43 Au    0.18098    0.02524    0.43205
 44 Au    0.11979   -0.17042    0.28052
 45 Pd    0.03805    0.10771   -0.11203
 46 Au   -0.00173    0.10061    0.06284

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292794   -0.002019   10.032136    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084034    2.176338   10.023253    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.567653    4.026668   10.809540    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801758    1.825750   10.825399    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270211    3.656614   11.557084    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466750    1.468698   11.609899    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.983791    3.289981   12.431200    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178910    1.087455   12.453745    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707729    2.903247   13.273401    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905733    0.710332   13.286513    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381745    2.540555   14.123117    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574705    0.377474   14.115164    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058887    2.176144   14.929106    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291115    0.018544   14.906524    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795029    1.818217   15.731826    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589080    4.015189   15.736081    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496281    1.483707   16.542528    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293242    3.643430   16.570126    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195950    1.116351   17.389689    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979524    3.266697   17.392136    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872466    0.752361   18.174318    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680875    2.934415   18.180432    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.586624    0.391387   19.031761    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366375    2.555852   18.962032    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889533    4.401415   10.033733    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666923    6.584870   10.029958    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177658    8.429355   10.832172    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390350    6.244843   10.802920    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850124    8.067316   11.609087    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077851    5.897993   11.606250    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.551416    7.721649   12.440560    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751674    5.506935   12.430371    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.313912    7.340500   13.284029    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.482173    5.119074   13.297378    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972089    6.989207   14.078518    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169204    4.773036   14.117684    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655293    6.605577   14.913058    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.890093    4.394939   14.923062    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392364    6.236894   15.726439    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168497    8.447950   15.723693    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.047211    5.845531   16.596080    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871273    8.071800   16.525851    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769601    5.476077   17.404264    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.582136    7.697782   17.417684    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.497679    5.113130   18.221918    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284691    7.339587   18.182663    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.973492    6.972437   19.019536    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:22:15  -139.205371  -1.48
iter:   2 16:23:43  -150.189261  -1.62  -1.93
iter:   3 16:25:10  -135.950819  -2.00  -1.70
iter:   4 16:26:39  -134.601859  -2.68  -2.17
iter:   5 16:28:07  -134.512871  -3.13  -2.50
iter:   6 16:29:35  -134.515691c -3.25  -2.54
iter:   7 16:31:03  -134.399337c -3.77  -2.60
iter:   8 16:32:33  -134.376068c -3.81  -2.77
iter:   9 16:34:01  -134.372252c -4.15  -2.96
iter:  10 16:35:29  -134.372794c -4.70  -3.08
iter:  11 16:36:56  -134.369029c -4.75  -3.14
iter:  12 16:38:24  -134.368074c -4.69  -3.21
iter:  13 16:39:52  -134.367685c -5.11  -3.39
iter:  14 16:41:21  -134.366932c -5.35  -3.50
iter:  15 16:42:50  -134.366967c -5.29  -3.61
iter:  16 16:44:21  -134.366291c -5.66  -3.66
iter:  17 16:45:51  -134.366062c -5.82  -3.78
iter:  18 16:47:21  -134.366568c -6.04  -3.82
iter:  19 16:48:49  -134.365980c -6.40  -3.83
iter:  20 16:50:18  -134.365989c -6.48  -3.95
iter:  21 16:51:48  -134.366074c -6.63  -4.05c
iter:  22 16:53:18  -134.365948c -6.63  -4.10c
iter:  23 16:54:48  -134.365915c -6.95  -4.19c
iter:  24 16:56:18  -134.366120c -6.91  -4.30c
iter:  25 16:57:49  -134.365903c -7.07  -4.29c
iter:  26 16:59:20  -134.365982c -7.21  -4.44c
iter:  27 17:00:52  -134.366024c -7.40  -4.60c
iter:  28 17:02:25  -134.365993c -7.75c -4.64c

Converged after 28 iterations.

Dipole moment: (-157.885118, 0.415958, -0.064170) |e|*Ang

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

Kinetic:       -231.574358
Potential:      +33.157120
External:        +0.000000
XC:             +68.711316
Entropy (-ST):   -2.596955
Local:           -3.361594
--------------------------
Free energy:   -135.664471
Extrapolated:  -134.365993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47293    1.46644
  0   350     -0.45804    1.40620
  0   351     -0.42741    1.27099
  0   352     -0.40168    1.14815

  1   349     -0.41513    1.21321
  1   350     -0.39734    1.12685
  1   351     -0.38780    1.07971
  1   352     -0.35946    0.93824


Fermi level: -0.37183

No gap

Forces in eV/Ang:
  0 Pd    0.08179    0.00742    0.10466
  1 Pd    0.10536   -0.19852    0.04913
  2 Pd   -0.04137    0.00836   -0.00886
  3 Pd    0.05390   -0.08882   -0.01648
  4 Au   -0.08519    0.05474   -0.32238
  5 Pd   -0.08338    0.04646   -0.16933
  6 Au   -0.12347    0.03532    0.17728
  7 Pd   -0.01694    0.09180    0.06193
  8 Pd    0.04088   -0.07340   -0.02764
  9 Pd    0.02201    0.05142    0.01486
 10 Pd    0.08698   -0.01242   -0.12881
 11 Pd    0.03572    0.00181   -0.01948
 12 Pd    0.02529    0.07050   -0.08953
 13 Pd   -0.03951   -0.07701    0.02116
 14 Pd   -0.03176   -0.01054   -0.05201
 15 Pd    0.04207    0.02109    0.06395
 16 Pd    0.04631   -0.10363    0.00225
 17 Pd    0.07795   -0.01618    0.05363
 18 Pd    0.02988   -0.00017    0.13917
 19 Pd    0.05546   -0.08076    0.06687
 20 Pd   -0.02832    0.01148   -0.06904
 21 Pd   -0.08333   -0.00934   -0.07356
 22 Au   -0.12965    0.10773   -0.00064
 23 Pd   -0.10100   -0.08584   -0.26279
 24 Pd    0.08133    0.01121    0.08061
 25 Pd    0.03251   -0.04925    0.11258
 26 Pd    0.01293    0.03403    0.02520
 27 Pd    0.00821    0.02598    0.03112
 28 Pd   -0.06895    0.08257   -0.22340
 29 Pd   -0.07054    0.05254   -0.16836
 30 Au   -0.07094    0.01010    0.13509
 31 Pd   -0.04779    0.05757    0.07041
 32 Pd   -0.01478   -0.05052   -0.00903
 33 Au    0.02625   -0.01068   -0.10273
 34 Pd    0.01899   -0.07113    0.01944
 35 Pd    0.07704   -0.08898   -0.08813
 36 Pd    0.00451    0.08352    0.03250
 37 Au   -0.06836    0.01658   -0.02437
 38 Pd   -0.08875    0.05846    0.04089
 39 Pd   -0.00928   -0.01846   -0.00123
 40 Au    0.03350   -0.11794    0.17798
 41 Pd    0.02873   -0.06986    0.03076
 42 Pd   -0.00951   -0.01972    0.15228
 43 Au    0.01591    0.01224    0.19913
 44 Au    0.09121   -0.01184    0.08775
 45 Pd    0.01888    0.10002   -0.04056
 46 Au    0.05826    0.20935   -0.02801

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305960   -0.001582   10.053113    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099192    2.145993   10.035095    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.557468    4.026695   10.806024    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810676    1.813036   10.824802    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.256921    3.661572   11.496697    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451664    1.475241   11.581610    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.970783    3.292458   12.446842    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176892    1.096067   12.460432    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717063    2.887132   13.268922    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911036    0.711269   13.290568    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392273    2.533004   14.113363    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575909    0.380397   14.117177    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057859    2.179486   14.921004    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288660    0.013418   14.906783    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791562    1.813476   15.724355    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594593    4.014007   15.744192    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504673    1.475098   16.539740    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306035    3.636274   16.580525    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203965    1.120491   17.410857    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987910    3.248930   17.404836    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.863327    0.758561   18.160883    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668070    2.933949   18.167925    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.570004    0.410991   19.036203    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349577    2.542831   18.916564    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904196    4.403829   10.052084    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671117    6.575990   10.051396    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179079    8.433920   10.838456    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393104    6.251852   10.802798    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.836314    8.079042   11.573820    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.069440    5.913120   11.577190    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.539437    7.729364   12.453199    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741484    5.516676   12.432410    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.320129    7.337020   13.284481    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.484603    5.115023   13.289342    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974085    6.986844   14.076456    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176598    4.764152   14.111704    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.653133    6.618407   14.916335    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.886123    4.396444   14.921653    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383452    6.246033   15.729302    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164893    8.450476   15.720603    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.044358    5.826461   16.628413    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.874879    8.065508   16.522563    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768591    5.468586   17.430637    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.588553    7.699933   17.453211    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.512043    5.107481   18.239776    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.287988    7.354762   18.174839    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.980755    7.001148   19.017560    ( 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 17:04:38  -135.793577  -1.96
iter:   2 17:06:11  -135.180365  -2.29  -2.19
iter:   3 17:07:44  -135.247598  -2.90  -2.37
iter:   4 17:09:17  -134.561102  -3.33  -2.28
iter:   5 17:10:49  -134.494093  -4.00  -2.70
iter:   6 17:12:22  -134.482011c -4.14  -2.94
iter:   7 17:13:54  -134.476315c -4.37  -3.04
iter:   8 17:15:26  -134.474106c -4.39  -3.17
iter:   9 17:16:59  -134.473850c -4.97  -3.33
iter:  10 17:18:33  -134.476426c -5.05  -3.43
iter:  11 17:20:06  -134.475207c -5.10  -3.29
iter:  12 17:21:39  -134.472893c -5.29  -3.48
iter:  13 17:23:12  -134.472937c -5.77  -3.70
iter:  14 17:24:45  -134.472715c -5.96  -3.77
iter:  15 17:26:19  -134.472555c -5.93  -3.89
iter:  16 17:27:54  -134.472267c -6.15  -4.04c
iter:  17 17:29:28  -134.472447c -6.35  -3.90
iter:  18 17:31:02  -134.472140c -6.72  -4.13c
iter:  19 17:32:36  -134.472180c -6.90  -4.26c
iter:  20 17:34:11  -134.472148c -7.01  -4.33c
iter:  21 17:35:44  -134.472168c -7.07  -4.41c
iter:  22 17:37:17  -134.472114c -7.38  -4.51c
iter:  23 17:38:50  -134.472243c -7.54c -4.44c

Converged after 23 iterations.

Dipole moment: (-157.269907, 1.011255, -0.063221) |e|*Ang

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

Kinetic:       -232.918513
Potential:      +34.150318
External:        +0.000000
XC:             +68.944433
Entropy (-ST):   -2.581333
Local:           -3.357815
--------------------------
Free energy:   -135.762910
Extrapolated:  -134.472243

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47661    1.44915
  0   350     -0.46228    1.39018
  0   351     -0.43102    1.25025
  0   352     -0.40961    1.14758

  1   349     -0.42209    1.20798
  1   350     -0.40475    1.12371
  1   351     -0.39228    1.06194
  1   352     -0.36735    0.93743


Fermi level: -0.37988

No gap

Forces in eV/Ang:
  0 Pd    0.02171   -0.01005    0.05558
  1 Pd    0.11947   -0.08239    0.02497
  2 Pd   -0.00843    0.01244    0.00058
  3 Pd   -0.04863    0.02190   -0.02094
  4 Au    0.00177    0.02134   -0.18420
  5 Pd    0.02321   -0.01027   -0.11003
  6 Au   -0.05074    0.04713   -0.00540
  7 Pd   -0.04955    0.04837    0.05300
  8 Pd   -0.01275    0.05977    0.00333
  9 Pd   -0.00651    0.02623   -0.01983
 10 Pd    0.03407    0.06400   -0.13448
 11 Pd    0.01660   -0.01254   -0.06947
 12 Pd    0.02352    0.00986    0.03237
 13 Pd    0.00653   -0.03766    0.08950
 14 Pd    0.00597    0.02376   -0.04531
 15 Pd    0.03336    0.03867   -0.00438
 16 Pd   -0.00578   -0.11870   -0.08879
 17 Pd    0.04389    0.03096   -0.07208
 18 Pd   -0.00553   -0.04048    0.02236
 19 Pd    0.01730    0.02034   -0.00781
 20 Pd    0.03331   -0.03033   -0.01460
 21 Pd   -0.03559    0.00189   -0.04742
 22 Au   -0.11375    0.05722   -0.01281
 23 Pd   -0.05609   -0.04956   -0.04893
 24 Pd   -0.00905   -0.05483    0.04793
 25 Pd    0.05027    0.01141    0.03931
 26 Pd    0.00537    0.00980    0.01425
 27 Pd   -0.03772    0.02722    0.03682
 28 Pd    0.01231    0.00984   -0.10562
 29 Pd   -0.02642   -0.03650   -0.09218
 30 Au   -0.03431    0.00973    0.07676
 31 Pd   -0.02612    0.01706    0.14383
 32 Pd   -0.05855   -0.04041   -0.00877
 33 Au    0.01922   -0.01835   -0.04902
 34 Pd   -0.01568   -0.05825    0.01121
 35 Pd   -0.02734    0.00266   -0.05808
 36 Pd    0.02025   -0.03887    0.08550
 37 Au    0.03392    0.03276    0.08100
 38 Pd   -0.02285   -0.03471    0.03821
 39 Pd    0.01666   -0.06901   -0.00898
 40 Au    0.03260   -0.06478    0.03851
 41 Pd    0.01303   -0.06138    0.05479
 42 Pd    0.01990    0.01415    0.05100
 43 Au   -0.04917   -0.00291    0.12633
 44 Au    0.05114    0.04521    0.01683
 45 Pd    0.02484    0.04953    0.00907
 46 Au    0.02643    0.15876    0.00801

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.316262   -0.003282   10.074746    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.125003    2.117937   10.047056    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.549157    4.028040   10.803291    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807849    1.810542   10.822173    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.250429    3.665710   11.432218    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446611    1.476624   11.549065    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.959233    3.299636   12.448158    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168406    1.105269   12.470701    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721248    2.886031   13.267082    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913620    0.712432   13.290366    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401502    2.536468   14.092331    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577011    0.381198   14.109763    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058615    2.179033   14.924780    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290225    0.008238   14.919463    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791450    1.813288   15.713765    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602117    4.017300   15.746735    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508606    1.455775   16.522898    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319730    3.635241   16.575515    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208803    1.118274   17.424878    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994763    3.240568   17.411177    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.861610    0.759100   18.150468    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.656069    2.934487   18.153630    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.545468    0.431288   19.038655    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.331734    2.528618   18.883583    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.911202    4.396793   10.071727    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680701    6.572676   10.070342    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180357    8.437421   10.845025    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389310    6.261112   10.806099    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.829733    8.085997   11.539115    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062271    5.918457   11.546604    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.527522    7.737785   12.467581    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.730882    5.524677   12.451651    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.318244    7.331045   13.284237    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.488047    5.108934   13.281432    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972179    6.980739   14.074700    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173848    4.762460   14.103317    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.653821    6.618757   14.930530    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.892647    4.401817   14.934777    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377719    6.245261   15.735045    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164625    8.443568   15.716223    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.044108    5.806279   16.653119    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878334    8.054916   16.525562    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771422    5.464853   17.453321    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.586022    7.700690   17.493246    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.527434    5.109847   18.253522    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.293727    7.370040   18.171551    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.987711    7.038725   19.018964    ( 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 17:41:06  -135.317218  -2.06
iter:   2 17:42:40  -135.181051  -2.42  -2.29
iter:   3 17:44:13  -135.138694c -2.98  -2.42
iter:   4 17:45:47  -134.594265  -3.42  -2.34
iter:   5 17:47:19  -134.541403  -4.15  -2.78
iter:   6 17:48:52  -134.532321c -4.14  -3.01
iter:   7 17:50:24  -134.529431c -4.58  -3.11
iter:   8 17:51:56  -134.526193c -4.57  -3.22
iter:   9 17:53:29  -134.525938c -4.97  -3.39
iter:  10 17:55:02  -134.526137c -5.10  -3.52
iter:  11 17:56:36  -134.525500c -5.32  -3.43
iter:  12 17:58:10  -134.524953c -5.78  -3.72
iter:  13 17:59:43  -134.524956c -5.86  -3.80
iter:  14 18:01:16  -134.524770c -5.83  -3.94
iter:  15 18:02:48  -134.524691c -6.31  -4.12c
iter:  16 18:04:20  -134.524637c -6.59  -4.16c
iter:  17 18:05:53  -134.524563c -6.56  -4.23c
iter:  18 18:07:26  -134.524804c -6.95  -4.34c
iter:  19 18:09:01  -134.524545c -6.98  -4.25c
iter:  20 18:10:35  -134.524589c -7.32  -4.45c
iter:  21 18:12:10  -134.524599c -7.33  -4.61c
iter:  22 18:13:46  -134.524602c -7.51c -4.77c

Converged after 22 iterations.

Dipole moment: (-156.478338, 1.512644, -0.061545) |e|*Ang

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

Kinetic:       -233.294945
Potential:      +34.348894
External:        +0.000000
XC:             +69.048805
Entropy (-ST):   -2.566329
Local:           -3.344191
--------------------------
Free energy:   -135.807766
Extrapolated:  -134.524602

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48472    1.44376
  0   350     -0.46764    1.37266
  0   351     -0.43671    1.23255
  0   352     -0.41904    1.14744

  1   349     -0.43013    1.20120
  1   350     -0.41504    1.12779
  1   351     -0.39827    1.04465
  1   352     -0.37521    0.92948


Fermi level: -0.38934

No gap

Forces in eV/Ang:
  0 Pd   -0.01343   -0.00532   -0.01750
  1 Pd    0.04005    0.02056   -0.04436
  2 Pd    0.01254    0.01300    0.01333
  3 Pd   -0.01817    0.06188   -0.00362
  4 Au    0.05650   -0.01152   -0.06176
  5 Pd    0.04171   -0.00305   -0.02693
  6 Au   -0.03111    0.04218    0.06252
  7 Pd   -0.01965    0.01491    0.04731
  8 Pd   -0.04073    0.08333   -0.00613
  9 Pd   -0.03286    0.00905   -0.02179
 10 Pd   -0.01441    0.04906   -0.07518
 11 Pd   -0.01475   -0.02338   -0.05974
 12 Pd    0.03394    0.00552    0.02292
 13 Pd    0.01102   -0.02411    0.06941
 14 Pd    0.03848   -0.00790   -0.02971
 15 Pd    0.06450    0.00211   -0.00454
 16 Pd   -0.03232   -0.02868   -0.09485
 17 Pd   -0.06174   -0.01631   -0.09161
 18 Pd   -0.03564   -0.03087   -0.04220
 19 Pd   -0.02811    0.05141   -0.01625
 20 Pd    0.02028    0.00363   -0.00042
 21 Pd    0.04519    0.02928   -0.02516
 22 Au   -0.02742    0.04313    0.00798
 23 Pd   -0.01732    0.00494    0.04693
 24 Pd   -0.03651   -0.02329   -0.02426
 25 Pd    0.01558    0.01969   -0.00199
 26 Pd   -0.00173   -0.05003    0.01405
 27 Pd   -0.04048    0.00209    0.02917
 28 Pd    0.05692   -0.05341    0.01248
 29 Pd    0.00776   -0.06425    0.00479
 30 Au    0.00212   -0.02552    0.07153
 31 Pd    0.00692   -0.00133    0.09087
 32 Pd   -0.06775   -0.00832    0.00565
 33 Au   -0.00243    0.02086   -0.02074
 34 Pd   -0.03736   -0.01692    0.00746
 35 Pd    0.00098    0.03054   -0.04049
 36 Pd    0.04754   -0.03506    0.09214
 37 Au   -0.01673   -0.00472    0.04723
 38 Pd    0.01631   -0.04826    0.03904
 39 Pd    0.05187   -0.08664   -0.01659
 40 Au    0.03742    0.04866   -0.01897
 41 Pd   -0.00718   -0.03514   -0.01182
 42 Pd    0.03141    0.05229    0.02263
 43 Au   -0.05430   -0.01321    0.05621
 44 Au    0.01768    0.02415   -0.03479
 45 Pd    0.01097   -0.01961    0.03299
 46 Au   -0.01546    0.00417    0.04732

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.318072   -0.004250   10.079394    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136266    2.111822   10.045604    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.547687    4.029762   10.803827    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806149    1.816205   10.821327    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.254538    3.665374   11.405185    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448854    1.477183   11.536421    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.952360    3.306105   12.456719    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164265    1.109307   12.478838    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718394    2.893717   13.265492    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910882    0.713295   13.288286    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402434    2.541761   14.079039    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575240    0.379062   14.101787    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062344    2.179388   14.927814    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291863    0.004327   14.930003    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795792    1.811541   15.707418    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.611823    4.017700   15.747417    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506474    1.448310   16.507755    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316345    3.631940   16.564847    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206570    1.114918   17.424735    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993577    3.242820   17.411991    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.862356    0.760660   18.146767    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.657845    2.938136   18.146447    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.535985    0.442683   19.040917    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.324352    2.525124   18.877653    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.909899    4.392979   10.074984    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684780    6.573350   10.076339    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180501    8.432507   10.848829    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384140    6.264112   10.809833    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.833583    8.082086   11.530150    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061126    5.913934   11.537990    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.524139    7.737629   12.479642    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.728380    5.527159   12.465751    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.311079    7.328872   13.285063    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.488544    5.109663   13.277176    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967469    6.977965   14.074645    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173902    4.765223   14.096803    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.659212    6.615999   14.944519    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.891948    4.402346   14.942969    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377999    6.240315   15.740870    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170253    8.432535   15.712835    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.047626    5.806172   16.659413    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878452    8.048351   16.523720    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775662    5.469273   17.463431    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.580021    7.699500   17.511823    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.534059    5.112284   18.254219    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296521    7.372202   18.173923    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.987824    7.049178   19.024889    ( 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 18:16:04  -134.593871  -2.73
iter:   2 18:17:40  -134.806790  -3.40  -2.87
iter:   3 18:19:16  -134.602629c -3.68  -2.52
iter:   4 18:20:52  -134.546767c -4.47  -2.86
iter:   5 18:22:29  -134.545501c -4.83  -3.32
iter:   6 18:24:05  -134.544652c -5.00  -3.41
iter:   7 18:25:42  -134.543966c -5.08  -3.51
iter:   8 18:27:18  -134.543622c -5.43  -3.69
iter:   9 18:28:55  -134.544972c -5.59  -3.79
iter:  10 18:30:31  -134.543442c -5.92  -3.72
iter:  11 18:32:07  -134.543590c -6.10  -3.87
iter:  12 18:33:43  -134.543565c -6.23  -4.07c
iter:  13 18:35:19  -134.543505c -6.45  -4.21c
iter:  14 18:36:57  -134.543472c -6.78  -4.35c
iter:  15 18:38:33  -134.543417c -6.85  -4.42c
iter:  16 18:40:10  -134.543366c -7.18  -4.51c
iter:  17 18:41:47  -134.543495c -7.53c -4.54c

Converged after 17 iterations.

Dipole moment: (-156.531459, 1.712215, -0.057771) |e|*Ang

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

Kinetic:       -233.855098
Potential:      +34.772883
External:        +0.000000
XC:             +69.144964
Entropy (-ST):   -2.562057
Local:           -3.325214
--------------------------
Free energy:   -135.824523
Extrapolated:  -134.543495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48852    1.44575
  0   350     -0.46948    1.36631
  0   351     -0.43911    1.22826
  0   352     -0.42168    1.14414

  1   349     -0.43305    1.19932
  1   350     -0.41818    1.12697
  1   351     -0.40094    1.04144
  1   352     -0.37772    0.92549


Fermi level: -0.39265

No gap

Forces in eV/Ang:
  0 Pd   -0.01475    0.00240   -0.00934
  1 Pd    0.00780    0.02622   -0.02353
  2 Pd    0.01724    0.01225    0.00511
  3 Pd   -0.00004    0.02075    0.02762
  4 Au    0.03532   -0.01020   -0.02798
  5 Pd    0.02141   -0.00303    0.00676
  6 Au   -0.00138   -0.00035    0.00149
  7 Pd    0.00643   -0.01416   -0.01155
  8 Pd   -0.03004    0.03615   -0.00727
  9 Pd   -0.01976   -0.00034   -0.03616
 10 Pd   -0.02003    0.00828   -0.04590
 11 Pd   -0.02433   -0.01022   -0.05139
 12 Pd    0.01322   -0.02299    0.02670
 13 Pd    0.01394   -0.00229    0.03089
 14 Pd    0.01448   -0.00516   -0.00174
 15 Pd    0.00151   -0.00366   -0.02208
 16 Pd   -0.02515   -0.00081   -0.01909
 17 Pd   -0.03119   -0.01721   -0.05480
 18 Pd   -0.02104   -0.01547   -0.05134
 19 Pd   -0.02429    0.02935   -0.02083
 20 Pd    0.00407    0.01717   -0.02897
 21 Pd    0.02927    0.02954   -0.03702
 22 Au   -0.01084    0.01509   -0.01208
 23 Pd    0.01442    0.02124    0.01664
 24 Pd   -0.02602    0.00383   -0.00910
 25 Pd   -0.00802    0.00872   -0.00356
 26 Pd    0.00140   -0.02947    0.01214
 27 Pd   -0.01493   -0.01439    0.01189
 28 Pd    0.02432   -0.02571    0.03556
 29 Pd    0.01103   -0.03468    0.02357
 30 Au    0.01998   -0.00827    0.02000
 31 Pd    0.01306   -0.00972    0.01497
 32 Pd   -0.03544    0.01017    0.00254
 33 Au    0.00513    0.01267   -0.00275
 34 Pd   -0.00959   -0.00213   -0.01494
 35 Pd   -0.01288    0.03294   -0.00340
 36 Pd    0.02391   -0.02784    0.04756
 37 Au    0.00893    0.00176    0.05650
 38 Pd    0.02793   -0.01751    0.01842
 39 Pd    0.02087   -0.02318   -0.00025
 40 Au    0.01080    0.02444   -0.02756
 41 Pd   -0.00346    0.00555    0.00475
 42 Pd    0.00934    0.02672    0.00184
 43 Au   -0.02416    0.01064    0.03173
 44 Au    0.01451    0.00532   -0.02491
 45 Pd   -0.00449   -0.01937    0.01917
 46 Au   -0.01365   -0.02159    0.03375

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317001   -0.004098   10.080114    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.141205    2.112509   10.042315    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.549539    4.032066   10.804617    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805980    1.819954   10.825054    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.260042    3.664262   11.391733    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451968    1.477158   11.532865    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.949547    3.307912   12.460026    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163976    1.108941   12.479572    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713590    2.900423   13.263863    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907505    0.713871   13.282497    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400444    2.544275   14.067835    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571536    0.377061   14.091997    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065371    2.176552   14.931961    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294057    0.002446   14.937423    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798690    1.810384   15.705182    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.614624    4.017529   15.744733    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502610    1.445321   16.501207    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311763    3.628623   16.554483    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203191    1.111748   17.418227    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990203    3.247094   17.409572    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.863005    0.763556   18.141026    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.661793    2.943274   18.138587    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.530844    0.448522   19.039600    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.323854    2.526648   18.876555    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906349    4.392569   10.075230    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684937    6.574454   10.078196    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180858    8.427347   10.851745    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380704    6.262975   10.812768    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837534    8.078074   11.531301    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061887    5.908102   11.537890    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.525669    7.736547   12.486538    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.729267    5.526780   12.472136    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.303959    7.329391   13.285533    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.489684    5.111520   13.274914    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965082    6.976330   14.072557    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172422    4.770106   14.094023    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664040    6.611726   14.955255    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.892816    4.402983   14.953355    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381484    6.236927   15.745328    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174566    8.426289   15.711980    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.050318    5.808588   16.658269    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878233    8.046986   16.524419    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777995    5.474080   17.467333    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.575063    7.700906   17.522729    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.538591    5.113676   18.251456    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296720    7.370774   18.177005    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.986362    7.050511   19.031049    ( 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 18:44:04  -134.649904  -2.99
iter:   2 18:45:38  -136.182255  -2.99  -2.74
iter:   3 18:47:12  -134.554775  -3.35  -2.14
iter:   4 18:48:46  -134.551766  -4.42  -3.34
iter:   5 18:50:21  -134.551400c -5.11  -3.42
iter:   6 18:51:56  -134.550729c -5.23  -3.50
iter:   7 18:53:31  -134.550651c -5.45  -3.62
iter:   8 18:55:06  -134.550560c -5.60  -3.76
iter:   9 18:56:42  -134.550863c -6.07  -3.93
iter:  10 18:58:17  -134.550358c -6.04  -3.95
iter:  11 18:59:53  -134.550647c -6.28  -3.90
iter:  12 19:01:28  -134.550391c -6.35  -4.14c
iter:  13 19:03:03  -134.550399c -6.85  -4.31c
iter:  14 19:04:38  -134.550357c -7.14  -4.43c
iter:  15 19:06:13  -134.550397c -7.07  -4.52c
iter:  16 19:07:47  -134.550271c -7.35  -4.64c
iter:  17 19:09:22  -134.550382c -7.54c -4.54c

Converged after 17 iterations.

Dipole moment: (-156.576888, 1.798135, -0.058206) |e|*Ang

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

Kinetic:       -233.932865
Potential:      +34.844268
External:        +0.000000
XC:             +69.153407
Entropy (-ST):   -2.562884
Local:           -3.333751
--------------------------
Free energy:   -135.831824
Extrapolated:  -134.550382

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49057    1.45078
  0   350     -0.47032    1.36655
  0   351     -0.44040    1.23063
  0   352     -0.42218    1.14277

  1   349     -0.43408    1.20049
  1   350     -0.41833    1.12384
  1   351     -0.40167    1.04114
  1   352     -0.37814    0.92366


Fermi level: -0.39343

No gap

Forces in eV/Ang:
  0 Pd   -0.00514   -0.00266    0.00455
  1 Pd    0.01374   -0.00368   -0.00776
  2 Pd    0.00399    0.00253   -0.00019
  3 Pd    0.00635   -0.00071    0.01950
  4 Au    0.00595   -0.00981   -0.00412
  5 Pd    0.00686    0.00470    0.00887
  6 Au    0.00345   -0.00765    0.01297
  7 Pd    0.00921   -0.00490   -0.01201
  8 Pd   -0.01165    0.00894    0.00237
  9 Pd   -0.00948   -0.00851   -0.00199
 10 Pd   -0.00553   -0.01650   -0.02433
 11 Pd   -0.01545   -0.00237   -0.00919
 12 Pd   -0.00137   -0.01221   -0.01223
 13 Pd   -0.01015    0.00457    0.00860
 14 Pd    0.00224   -0.01267   -0.02410
 15 Pd    0.00367   -0.00601   -0.02848
 16 Pd   -0.00842    0.00357   -0.01953
 17 Pd   -0.00699   -0.01383   -0.03131
 18 Pd   -0.00789   -0.00481   -0.02085
 19 Pd   -0.01831    0.00387    0.00544
 20 Pd   -0.01287    0.01454   -0.02095
 21 Pd    0.00605    0.02224   -0.02152
 22 Au   -0.00691    0.01415   -0.00284
 23 Pd    0.01839    0.01060   -0.01181
 24 Pd   -0.00271    0.00635    0.00670
 25 Pd   -0.01143    0.00644    0.01000
 26 Pd    0.00070   -0.01115   -0.00037
 27 Pd    0.00006   -0.00367   -0.00386
 28 Pd    0.00340   -0.00717    0.02367
 29 Pd   -0.00054   -0.00454    0.02316
 30 Au    0.00739    0.00221   -0.00338
 31 Pd    0.00600   -0.01119    0.00875
 32 Pd    0.00201    0.01192    0.01235
 33 Au    0.00652   -0.00928    0.01264
 34 Pd    0.00416    0.00582   -0.00794
 35 Pd    0.00184   -0.00031    0.00257
 36 Pd    0.00897    0.00897    0.02210
 37 Au   -0.00274   -0.00262    0.00152
 38 Pd    0.01273    0.00348    0.00965
 39 Pd    0.01040   -0.00333   -0.00819
 40 Au   -0.01064    0.01123   -0.00175
 41 Pd    0.00200    0.00826   -0.00721
 42 Pd    0.00106    0.01734    0.02175
 43 Au    0.00805    0.01258    0.01867
 44 Au    0.00939   -0.00037   -0.00802
 45 Pd   -0.00112   -0.00358    0.01413
 46 Au   -0.01406   -0.01546    0.01457

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    33.574    33.574   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    154.188   154.188   1.2% |
Hamiltonian:                                21.085     0.132   0.0% |
 Atomic:                                     2.083     1.083   0.0% |
  XC Correction:                             1.000     1.000   0.0% |
 Calculate atomic Hamiltonians:             13.117    13.117   0.1% |
 Communicate:                                0.053     0.053   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.066     0.066   0.0% |
 XC 3D grid:                                 5.634     5.634   0.0% |
LCAO initialization:                       129.222     0.409   0.0% |
 LCAO eigensolver:                           8.465     0.002   0.0% |
  Calculate projections:                     0.089     0.089   0.0% |
  DenseAtomicCorrection:                     0.073     0.073   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.774     0.774   0.0% |
  Potential matrix:                          7.468     7.468   0.1% |
  Sum over cells:                            0.050     0.050   0.0% |
 LCAO to grid:                             118.510   118.510   0.9% |
 Set positions (LCAO WFS):                   1.838     0.430   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.957     0.957   0.0% |
  ST tci:                                    0.358     0.358   0.0% |
  mktci:                                     0.089     0.089   0.0% |
PWDescriptor:                                0.668     0.668   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                               12991.618   347.092   2.6% ||
 Davidson:                               11259.482  2241.221  16.7% |------|
  Apply H:                                 954.327   941.199   7.0% |--|
   HMM T:                                   13.128    13.128   0.1% |
  Subspace diag:                          1851.008     0.040   0.0% |
   calc_h_matrix:                         1302.998   323.545   2.4% ||
    Apply H:                               979.453   964.932   7.2% |--|
     HMM T:                                 14.522    14.522   0.1% |
   diagonalize:                             35.648    35.648   0.3% |
   rotate_psi:                             512.322   512.322   3.8% |-|
  calc. matrices:                         4070.752  2100.038  15.7% |-----|
   Apply H:                               1970.713  1943.359  14.5% |-----|
    HMM T:                                  27.355    27.355   0.2% |
  diagonalize:                            1083.543  1083.543   8.1% |--|
  rotate_psi:                             1058.632  1058.632   7.9% |--|
 Density:                                  850.636     0.008   0.0% |
  Atomic density matrices:                   1.964     1.964   0.0% |
  Mix:                                     320.415   320.415   2.4% ||
  Multipole moments:                         0.149     0.149   0.0% |
  Pseudo density:                          528.101   528.094   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              492.624     2.522   0.0% |
  Atomic:                                   60.735    38.288   0.3% |
   XC Correction:                           22.448    22.448   0.2% |
  Calculate atomic Hamiltonians:           296.920   296.920   2.2% ||
  Communicate:                               1.148     1.148   0.0% |
  Poisson:                                   1.605     1.605   0.0% |
  XC 3D grid:                              129.694   129.694   1.0% |
 Orthonormalize:                            41.783     0.003   0.0% |
  calc_s_matrix:                             7.089     7.089   0.1% |
  inverse-cholesky:                          0.632     0.632   0.0% |
  projections:                              22.690    22.690   0.2% |
  rotate_psi_s:                             11.369    11.369   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      56.819    56.819   0.4% |
-------------------------------------------------------------------
Total:                                             13387.209 100.0%

Memory usage: 1.30 GiB
Date: Wed Mar 22 19:09:48 2023
