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

User:   lacmarco@node251.cluster
Date:   Wed Mar 22 20:18:18 2023
Arch:   x86_64
Pid:    62506
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: 222.16 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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                                        Pd        
                   Pd             Pd              
             Pd     Pd      Au     Pd             
              Pd      Au     Au                   
        Pd             Au             Pd          
                PPd            PPd                
          Au             Au             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Au                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 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 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 Au     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 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     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 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 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     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 20:21:25  -174.007929
iter:   2 20:22:39  -165.323203  -1.29  -1.20
iter:   3 20:23:51  -173.551432  -1.51  -1.25
iter:   4 20:25:05  -156.515364  -1.43  -1.23
iter:   5 20:26:22  -144.833063  -0.74  -1.32
iter:   6 20:27:37  -140.580210  -1.50  -1.64
iter:   7 20:28:53  -137.172782  -2.11  -1.78
iter:   8 20:30:09  -135.943715  -1.89  -1.84
iter:   9 20:31:25  -135.342692  -2.57  -1.95
iter:  10 20:32:42  -134.684217  -2.57  -1.99
iter:  11 20:33:57  -134.501172  -2.70  -2.09
iter:  12 20:35:14  -134.324522  -3.28  -2.23
iter:  13 20:36:30  -134.308750c -3.09  -2.31
iter:  14 20:37:46  -134.677859  -3.14  -2.40
iter:  15 20:39:02  -134.166183  -3.32  -2.31
iter:  16 20:40:18  -134.108174  -3.72  -2.57
iter:  17 20:41:35  -134.067895c -3.86  -2.77
iter:  18 20:42:52  -134.058102c -4.16  -2.91
iter:  19 20:44:09  -134.058687c -4.64  -3.12
iter:  20 20:45:27  -134.057973c -4.61  -3.17
iter:  21 20:46:42  -134.055029c -5.14  -3.09
iter:  22 20:47:57  -134.052966c -5.07  -3.31
iter:  23 20:49:11  -134.052884c -5.43  -3.40
iter:  24 20:50:25  -134.052024c -5.42  -3.39
iter:  25 20:51:39  -134.052146c -5.74  -3.55
iter:  26 20:52:59  -134.051724c -6.06  -3.66
iter:  27 20:54:39  -134.053178c -5.79  -3.67
iter:  28 20:55:57  -134.052161c -6.55  -3.71
iter:  29 20:57:34  -134.052041c -6.19  -3.80
iter:  30 20:58:55  -134.052897c -6.47  -3.86
iter:  31 21:00:14  -134.052448c -6.40  -3.84
iter:  32 21:01:32  -134.052005c -6.64  -4.13c
iter:  33 21:02:56  -134.052233c -6.93  -4.25c
iter:  34 21:04:14  -134.051935c -6.97  -4.45c
iter:  35 21:05:34  -134.051975c -7.47c -4.46c

Converged after 35 iterations.

Dipole moment: (-157.249419, -0.068300, 0.137358) |e|*Ang

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

Kinetic:       -223.422345
Potential:      +25.983775
External:        +0.000000
XC:             +68.056021
Entropy (-ST):   -2.594516
Local:           -3.372167
--------------------------
Free energy:   -135.349234
Extrapolated:  -134.051975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45729    1.46828
  0   350     -0.44659    1.42550
  0   351     -0.41817    1.30251
  0   352     -0.40588    1.24572

  1   349     -0.39798    1.20822
  1   350     -0.38806    1.16032
  1   351     -0.37467    1.09452
  1   352     -0.34841    0.96348


Fermi level: -0.35571

No gap

Forces in eV/Ang:
  0 Pd   -0.02810   -0.10384    0.43213
  1 Au   -0.10031   -0.11356   -0.06739
  2 Pd    0.13078   -0.01684    0.16077
  3 Pd    0.22485   -0.18541    0.18969
  4 Pd   -0.23299    0.03452   -0.29089
  5 Pd   -0.08380    0.02053   -0.18851
  6 Pd    0.01598   -0.02108    0.12458
  7 Pd   -0.17094    0.07682    0.01923
  8 Pd    0.13287    0.00087   -0.09949
  9 Pd    0.14586    0.01161   -0.12165
 10 Pd   -0.10334   -0.15881   -0.02237
 11 Pd    0.12988   -0.11662   -0.00308
 12 Pd   -0.14035   -0.09681   -0.39381
 13 Pd   -0.26898    0.19021   -0.22239
 14 Au    0.18905   -0.12191   -0.18676
 15 Pd   -0.00090    0.04910   -0.01045
 16 Pd    0.08473   -0.01358    0.08731
 17 Pd   -0.17506   -0.15296    0.33991
 18 Au   -0.20310    0.14191    0.58153
 19 Au   -0.00567    0.13627    0.69948
 20 Pd    0.22636   -0.09786    0.17587
 21 Pd    0.22526    0.04646    0.04932
 22 Pd   -0.10984    0.05629   -0.46054
 23 Pd   -0.38352   -0.04464   -0.48053
 24 Au    0.09272    0.11155   -0.05171
 25 Pd    0.10300    0.03129    0.46095
 26 Pd    0.07790   -0.06499    0.03854
 27 Pd   -0.11273   -0.01891   -0.00735
 28 Pd   -0.01283    0.08119   -0.23154
 29 Pd    0.01879    0.13782   -0.38725
 30 Pd   -0.21786    0.04753   -0.14903
 31 Pd    0.05305    0.14243    0.06756
 32 Au    0.02628    0.28923   -0.30918
 33 Pd   -0.30115   -0.22142   -0.18799
 34 Pd    0.37947    0.18417   -0.11357
 35 Au    0.13635   -0.43156   -0.24578
 36 Pd   -0.15975    0.04329   -0.13301
 37 Pd    0.25680    0.12510   -0.31978
 38 Au   -0.52687   -0.10663    0.14625
 39 Pd    0.14679    0.21328   -0.17136
 40 Au    0.35812   -0.09916    0.58002
 41 Pd    0.21737   -0.09398    0.11952
 42 Pd    0.19907    0.06073    0.26709
 43 Pd   -0.28258   -0.04365    0.27062
 44 Pd   -0.10623   -0.19256   -0.10418
 45 Au    0.00287   -0.05603    0.62085
 46 Pd    0.15643    0.33596   -0.41200

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.278076   -0.010384   10.043213    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.066041    2.187289    9.993261    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601185    4.029165   10.835464    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815405    1.813663   10.838356    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257587    3.667861   11.609684    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477319    1.467816   11.619922    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975263    3.295860   12.470618    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161385    1.107004   12.460083    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703801    2.931614   13.267597    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909913    0.734043   13.265382    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372959    2.549205   14.094696    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601094    0.354779   14.096625    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062037    2.188964   14.876939    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.253988    0.019021   14.894080    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.811825    1.820013   15.717031    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588017    4.035759   15.734662    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494173    1.464406   16.563824    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.263380    3.649112   16.589084    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.158169    1.113514   17.432632    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973098    3.311595   17.444428    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917964    0.723096   18.211453    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713040    2.936173   18.198798    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577123    0.372070   18.967199    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.344941    2.560622   18.965200    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880530    4.408445    9.994829    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676744    6.599064   10.046095    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186269    8.421640   10.823240    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372020    6.227603   10.818652    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869975    8.069817   11.615619    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077951    5.876836   11.600048    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542252    7.700011   12.443256    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.774156    5.510855   12.464916    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.283514    7.357740   13.246629    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.455585    5.108030   13.258747    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.011612    6.980793   14.085576    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.192114    4.720574   14.072355    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.650469    6.600264   14.903019    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.896938    4.409800   14.884342    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.330606    6.218831   15.750332    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.193158    8.449468   15.718570    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.111885    5.853137   16.613095    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892995    8.052300   16.567045    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788758    5.502685   17.401188    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.535780    7.690893   17.401541    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475077    5.110916   18.183449    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.281173    7.323214   18.255951    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.989308    6.995972   18.972053    ( 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 21:07:38  -143.746258  -1.26
iter:   2 21:09:07  -168.199356  -1.29  -1.80
iter:   3 21:10:24  -137.835168  -1.83  -1.50
iter:   4 21:11:46  -135.167754  -2.27  -2.02
iter:   5 21:13:15  -134.656395  -2.82  -2.28
iter:   6 21:14:53  -134.563726  -2.78  -2.49
iter:   7 21:16:08  -134.517197c -3.63  -2.58
iter:   8 21:17:40  -134.444981c -3.64  -2.63
iter:   9 21:18:59  -134.434327c -3.98  -2.81
iter:  10 21:20:23  -134.433463c -4.43  -2.94
iter:  11 21:21:47  -134.427948c -4.75  -3.00
iter:  12 21:23:09  -134.424736c -4.49  -3.05
iter:  13 21:24:26  -134.423260c -4.84  -3.20
iter:  14 21:25:46  -134.425914c -4.92  -3.32
iter:  15 21:27:04  -134.425126c -5.27  -3.22
iter:  16 21:28:21  -134.423362c -5.40  -3.39
iter:  17 21:29:44  -134.422350c -5.48  -3.53
iter:  18 21:31:05  -134.422150c -5.51  -3.50
iter:  19 21:32:29  -134.421923c -5.85  -3.74
iter:  20 21:33:53  -134.421525c -6.16  -3.82
iter:  21 21:35:27  -134.422593c -6.10  -3.80
iter:  22 21:36:45  -134.421905c -6.20  -3.81
iter:  23 21:38:07  -134.421529c -6.51  -4.00c
iter:  24 21:39:42  -134.421839c -6.73  -4.05c
iter:  25 21:41:00  -134.421810c -7.06  -4.09c
iter:  26 21:42:24  -134.421537c -6.99  -4.14c
iter:  27 21:43:44  -134.422013c -6.95  -4.21c
iter:  28 21:45:05  -134.421695c -7.13  -4.17c
iter:  29 21:46:29  -134.421580c -7.22  -4.46c
iter:  30 21:48:11  -134.421772c -7.55c -4.48c

Converged after 30 iterations.

Dipole moment: (-159.037165, -0.495773, 0.122408) |e|*Ang

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

Kinetic:       -232.603560
Potential:      +33.869888
External:        +0.000000
XC:             +68.917050
Entropy (-ST):   -2.588515
Local:           -3.310892
--------------------------
Free energy:   -135.716029
Extrapolated:  -134.421772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46838    1.47539
  0   350     -0.45545    1.42384
  0   351     -0.42795    1.30486
  0   352     -0.41273    1.23432

  1   349     -0.40839    1.21369
  1   350     -0.39363    1.14230
  1   351     -0.38014    1.07565
  1   352     -0.35831    0.96667


Fermi level: -0.36498

No gap

Forces in eV/Ang:
  0 Pd    0.00170   -0.05928    0.24810
  1 Au    0.03344   -0.03997    0.03809
  2 Pd   -0.00747   -0.04402   -0.00654
  3 Pd    0.04455   -0.02082    0.03273
  4 Pd   -0.07395    0.01108   -0.23156
  5 Pd   -0.04926    0.01495   -0.14099
  6 Pd    0.07460   -0.01827   -0.18462
  7 Pd   -0.10202    0.11950   -0.06914
  8 Pd    0.04945   -0.05577   -0.04625
  9 Pd    0.11572    0.03766   -0.09900
 10 Pd   -0.11739   -0.01479   -0.01562
 11 Pd    0.04703   -0.01380   -0.05232
 12 Pd    0.01341   -0.07531    0.12292
 13 Pd   -0.03965   -0.01247    0.05144
 14 Au   -0.03605    0.09051    0.03299
 15 Pd   -0.07376   -0.07688   -0.05685
 16 Pd    0.01632   -0.05723   -0.13207
 17 Pd    0.10088    0.05114    0.00181
 18 Au    0.14319   -0.12860    0.23491
 19 Au    0.09666   -0.09488    0.25532
 20 Pd    0.01478    0.04965   -0.01589
 21 Pd   -0.02288    0.03249   -0.04475
 22 Pd   -0.04594    0.06228   -0.18987
 23 Pd   -0.28794   -0.00030   -0.10184
 24 Au    0.07758   -0.04303    0.05546
 25 Pd    0.04325   -0.00553    0.23638
 26 Pd    0.06526    0.03068   -0.08213
 27 Pd   -0.02404   -0.03457   -0.00793
 28 Pd   -0.02317    0.04488   -0.20205
 29 Pd    0.00582    0.03947   -0.21000
 30 Pd   -0.08762    0.03131    0.05713
 31 Pd   -0.07194    0.03567   -0.04968
 32 Au   -0.00973   -0.14822    0.12263
 33 Pd    0.01745    0.00274    0.01068
 34 Pd   -0.03454    0.00212   -0.01408
 35 Au   -0.09256    0.20343    0.08991
 36 Pd   -0.02079    0.04003   -0.02411
 37 Pd    0.05172   -0.00983    0.04408
 38 Au    0.16272    0.11312   -0.06502
 39 Pd   -0.09638   -0.08043    0.06745
 40 Au   -0.14548   -0.09458   -0.06084
 41 Pd    0.08652   -0.02154   -0.13630
 42 Pd    0.17330   -0.06002    0.14840
 43 Pd    0.01053   -0.02454    0.17712
 44 Pd   -0.05209   -0.02382    0.04634
 45 Au   -0.09123   -0.00386    0.16777
 46 Pd    0.17893    0.24161   -0.06908

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.277593   -0.019743   10.082323    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.067478    2.179925    9.996031    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603485    4.023673   10.838597    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.825989    1.806774   10.846724    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243410    3.669976   11.575900    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469602    1.470040   11.599078    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.984267    3.293240   12.452305    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145466    1.122666   12.452561    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712726    2.925193   13.259848    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.926808    0.738674   13.251004    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.356900    2.543655   14.092351    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609668    0.350365   14.090507    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060192    2.177923   14.881614    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.242904    0.022181   14.894644    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.812233    1.827520   15.716325    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579475    4.028065   15.727842    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498107    1.457467   16.550679    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.270800    3.651321   16.597513    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.169798    1.102090   17.473831    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.984127    3.303930   17.490837    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925145    0.726466   18.213871    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715845    2.941050   18.194822    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569159    0.380625   18.934128    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.302405    2.559508   18.941814    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.891734    4.406173    9.999985    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684231    6.599182   10.084547    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.195692    8.423612   10.814686    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.366517    6.223152   10.817558    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866988    8.076965   11.586681    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.079079    5.884728   11.566424    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526861    7.704777   12.446251    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767129    5.518420   12.460811    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.283025    7.347613   13.253317    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.450318    5.102992   13.255435    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.016799    6.985492   14.081203    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.184719    4.733637   14.076798    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.644204    6.605934   14.897017    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.909123    4.411691   14.881701    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.336662    6.229319   15.746358    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185575    8.445334   15.722217    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.103740    5.839814   16.620093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.908247    8.047539   16.554191    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.813592    5.497221   17.424790    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.530162    7.687003   17.428545    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466491    5.103507   18.186282    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.270704    7.321412   18.290345    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.013760    7.032006   18.954110    ( 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 21:50:00  -137.610403  -1.80
iter:   2 21:51:05  -148.028610  -1.71  -2.02
iter:   3 21:52:12  -136.009191  -2.15  -1.73
iter:   4 21:53:28  -134.652644  -2.81  -2.22
iter:   5 21:54:43  -134.586157  -3.36  -2.68
iter:   6 21:56:10  -134.574743c -3.71  -2.76
iter:   7 21:57:34  -134.545202c -4.25  -2.85
iter:   8 21:58:57  -134.536085c -4.15  -2.99
iter:   9 22:00:25  -134.536481c -4.55  -3.19
iter:  10 22:01:59  -134.534094c -4.91  -3.29
iter:  11 22:03:35  -134.534283c -5.09  -3.36
iter:  12 22:05:23  -134.532842c -5.24  -3.46
iter:  13 22:06:44  -134.532559c -5.61  -3.60
iter:  14 22:08:07  -134.533226c -5.54  -3.64
iter:  15 22:09:34  -134.532256c -5.81  -3.77
iter:  16 22:11:00  -134.532338c -6.04  -3.91
iter:  17 22:12:24  -134.532863c -6.23  -4.00c
iter:  18 22:13:43  -134.532234c -6.59  -3.95
iter:  19 22:15:03  -134.532185c -6.58  -4.15c
iter:  20 22:16:22  -134.532343c -6.93  -4.29c
iter:  21 22:17:41  -134.532122c -6.90  -4.31c
iter:  22 22:19:02  -134.532213c -7.33  -4.50c
iter:  23 22:20:20  -134.532219c -7.33  -4.58c
iter:  24 22:21:39  -134.532094c -7.51c -4.68c

Converged after 24 iterations.

Dipole moment: (-159.256061, 0.010275, 0.110881) |e|*Ang

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

Kinetic:       -233.664979
Potential:      +34.612104
External:        +0.000000
XC:             +69.165513
Entropy (-ST):   -2.573948
Local:           -3.357758
--------------------------
Free energy:   -135.819068
Extrapolated:  -134.532094

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47475    1.46373
  0   350     -0.46319    1.41717
  0   351     -0.43591    1.29846
  0   352     -0.42144    1.23121

  1   349     -0.41719    1.21103
  1   350     -0.40123    1.13364
  1   351     -0.38778    1.06708
  1   352     -0.36542    0.95543


Fermi level: -0.37434

No gap

Forces in eV/Ang:
  0 Pd    0.03015   -0.03584    0.06699
  1 Au    0.05885   -0.01779   -0.01001
  2 Pd   -0.04770   -0.02532   -0.06273
  3 Pd   -0.01998    0.04183   -0.10494
  4 Pd    0.04539    0.03635   -0.06529
  5 Pd   -0.01313    0.00595   -0.09290
  6 Pd   -0.06621    0.05360   -0.00392
  7 Pd    0.01738    0.03718    0.07000
  8 Pd   -0.02428   -0.00995   -0.00095
  9 Pd   -0.03418   -0.03217    0.02175
 10 Pd    0.03889    0.08100   -0.03140
 11 Pd   -0.06286    0.02976   -0.06642
 12 Pd    0.00677    0.04145    0.11644
 13 Pd    0.07119   -0.03557    0.09835
 14 Au   -0.10230   -0.00918    0.01880
 15 Pd    0.05546    0.03134   -0.03255
 16 Pd    0.07185   -0.02407   -0.15135
 17 Pd    0.11160   -0.01759   -0.04658
 18 Au    0.04236   -0.04134    0.10234
 19 Au    0.01959   -0.00563    0.08967
 20 Pd   -0.04067    0.03441   -0.05684
 21 Pd   -0.10908    0.01350   -0.03781
 22 Pd   -0.00301    0.07350   -0.03099
 23 Pd   -0.11081   -0.01222    0.00415
 24 Au    0.06141   -0.06816   -0.01311
 25 Pd    0.01481   -0.03190    0.02336
 26 Pd   -0.01368    0.00951   -0.01445
 27 Pd    0.04010   -0.00635    0.02730
 28 Pd   -0.02834   -0.00108   -0.11584
 29 Pd   -0.03842   -0.01196   -0.07202
 30 Pd    0.03484    0.01955    0.17981
 31 Pd   -0.08938   -0.03304    0.02785
 32 Au   -0.00517    0.02292   -0.01798
 33 Pd    0.04172    0.04298    0.04683
 34 Pd   -0.11454   -0.02465   -0.02398
 35 Au    0.02719   -0.01419   -0.05908
 36 Pd    0.08150   -0.03262    0.05926
 37 Pd   -0.10220   -0.03338    0.08959
 38 Au    0.03175    0.04876    0.07154
 39 Pd   -0.02935   -0.05853    0.09434
 40 Au   -0.00875   -0.03331   -0.00527
 41 Pd   -0.04912   -0.04145   -0.20148
 42 Pd   -0.03594   -0.02284    0.04005
 43 Pd    0.11554   -0.03822    0.08190
 44 Pd    0.04488    0.05628    0.00731
 45 Au   -0.00787   -0.05345    0.06165
 46 Pd    0.09761    0.09203   -0.03802

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.280990   -0.028124   10.106959    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074524    2.174381    9.995146    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599301    4.018568   10.833040    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.828740    1.808286   10.837822    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242602    3.675498   11.554345    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464763    1.471677   11.579113    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.979045    3.298931   12.446812    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141072    1.133064   12.459024    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713662    2.921850   13.256401    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.929216    0.736251   13.248055    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.355695    2.550725   14.087470    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605631    0.351722   14.080156    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059320    2.178733   14.894601    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.246055    0.020271   14.905384    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.801053    1.827857   15.716963    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583622    4.029865   15.721448    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509073    1.452071   16.528106    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285820    3.648623   16.597141    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177296    1.094301   17.504770    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.990147    3.301800   17.522832    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924202    0.731101   18.208939    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704887    2.944707   18.189175    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565301    0.393083   18.915754    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.271544    2.557256   18.930855    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.903834    4.397775    9.999619    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689357    6.595472   10.103730    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.197682    8.424932   10.810381    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.368843    6.220750   10.820563    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862357    8.079815   11.560849    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074783    5.886909   11.543311    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.524455    7.709165   12.468577    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754052    5.517890   12.463496    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.282426    7.349473   13.250793    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.451424    5.104965   13.258723    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.007165    6.985408   14.075862    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.186791    4.732698   14.068892    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.651094    6.604047   14.901420    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.902349    4.409123   14.889518    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.338428    6.238014   15.755187    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180583    8.438344   15.733868    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.102829    5.830489   16.626341    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.908813    8.040038   16.525687    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.818801    5.493053   17.439660    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.540553    7.680593   17.449802    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468459    5.106602   18.187295    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.266313    7.313679   18.314271    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.035241    7.058008   18.940192    ( 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 22:23:32  -135.193070  -2.20
iter:   2 22:24:50  -140.675971  -2.25  -2.35
iter:   3 22:26:15  -134.917815  -2.66  -1.90
iter:   4 22:27:46  -134.606873  -3.34  -2.54
iter:   5 22:28:59  -134.604056c -3.91  -3.02
iter:   6 22:30:10  -134.593162c -4.36  -3.04
iter:   7 22:31:33  -134.591484c -4.56  -3.21
iter:   8 22:32:50  -134.589309c -4.81  -3.32
iter:   9 22:34:07  -134.588584c -5.14  -3.46
iter:  10 22:35:35  -134.588211c -5.24  -3.59
iter:  11 22:36:54  -134.590135c -5.49  -3.70
iter:  12 22:38:09  -134.588153c -5.81  -3.65
iter:  13 22:39:26  -134.588440c -6.05  -3.85
iter:  14 22:40:42  -134.588032c -6.26  -3.98
iter:  15 22:41:59  -134.588204c -6.13  -4.00
iter:  16 22:43:15  -134.588137c -6.56  -4.19c
iter:  17 22:44:41  -134.588174c -6.69  -4.26c
iter:  18 22:45:57  -134.587892c -6.96  -4.29c
iter:  19 22:47:14  -134.588072c -7.08  -4.31c
iter:  20 22:48:31  -134.587980c -7.15  -4.47c
iter:  21 22:49:52  -134.588077c -7.57c -4.62c

Converged after 21 iterations.

Dipole moment: (-158.419776, 0.485897, 0.106365) |e|*Ang

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

Kinetic:       -235.562944
Potential:      +36.129816
External:        +0.000000
XC:             +69.466844
Entropy (-ST):   -2.559933
Local:           -3.341827
--------------------------
Free energy:   -135.868043
Extrapolated:  -134.588077

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48311    1.46198
  0   350     -0.47137    1.41455
  0   351     -0.44490    1.29929
  0   352     -0.42999    1.23001

  1   349     -0.42359    1.19951
  1   350     -0.40915    1.12929
  1   351     -0.39693    1.06883
  1   352     -0.37170    0.94284


Fermi level: -0.38315

No gap

Forces in eV/Ang:
  0 Pd    0.02514   -0.02187    0.00169
  1 Au    0.03307   -0.01664   -0.01253
  2 Pd    0.00004    0.00849   -0.02099
  3 Pd   -0.04188    0.02204   -0.08272
  4 Pd    0.03511    0.00532   -0.00883
  5 Pd    0.01747   -0.00353   -0.02663
  6 Pd   -0.04267    0.00501    0.03707
  7 Pd    0.04131    0.02162    0.08117
  8 Pd   -0.05768    0.02132    0.00824
  9 Pd   -0.07663   -0.00196    0.02210
 10 Pd    0.06029    0.04064   -0.06297
 11 Pd   -0.04821    0.03217   -0.06505
 12 Pd   -0.00045    0.02231    0.07648
 13 Pd    0.07260    0.00331    0.06661
 14 Au   -0.01706   -0.01000   -0.00895
 15 Pd    0.04377    0.00517    0.01159
 16 Pd    0.00706    0.00846   -0.06788
 17 Pd    0.04426   -0.03199   -0.02818
 18 Au   -0.03468    0.01779    0.04663
 19 Au   -0.06018    0.03725    0.02575
 20 Pd   -0.03352   -0.01548   -0.03354
 21 Pd   -0.04928    0.00758   -0.05960
 22 Pd    0.01088    0.04789   -0.04999
 23 Pd   -0.00042    0.00090   -0.00068
 24 Au    0.01984   -0.03795   -0.03689
 25 Pd    0.02292   -0.02032   -0.01585
 26 Pd   -0.02466    0.01039   -0.00252
 27 Pd    0.01277   -0.00370    0.02633
 28 Pd    0.00180   -0.01856   -0.02923
 29 Pd   -0.01766   -0.01728   -0.02033
 30 Pd    0.01914   -0.00686    0.09673
 31 Pd   -0.03205   -0.02431    0.06077
 32 Au   -0.00241    0.03192   -0.00097
 33 Pd    0.02154    0.03866   -0.00292
 34 Pd   -0.06416   -0.04442   -0.04947
 35 Au   -0.00597    0.01050   -0.04978
 36 Pd    0.01301   -0.04342    0.04998
 37 Pd   -0.05887   -0.01540    0.07293
 38 Au    0.07180   -0.03334    0.03658
 39 Pd   -0.01401   -0.03998    0.05418
 40 Au    0.00554    0.00682    0.01174
 41 Pd   -0.01007   -0.00139   -0.09317
 42 Pd   -0.06533    0.02393   -0.02403
 43 Pd    0.01588    0.01074    0.03490
 44 Pd    0.04985    0.00143    0.00299
 45 Au    0.08322   -0.05085    0.03704
 46 Pd    0.03730    0.01217   -0.02633

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285751   -0.035904   10.122521    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.081855    2.168609    9.993407    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598727    4.017328   10.828997    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.825363    1.810566   10.824271    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244756    3.678365   11.539774    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464477    1.472059   11.564907    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972704    3.300792   12.447549    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142900    1.142597   12.472057    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706866    2.922950   13.255048    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.921478    0.736185   13.247665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361446    2.557788   14.075769    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598818    0.356110   14.065846    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058465    2.180140   14.910682    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.255754    0.021098   14.918677    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.795511    1.827732   15.715384    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589937    4.029720   15.720066    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514185    1.450460   16.508583    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298265    3.643117   16.594721    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.176086    1.092760   17.529731    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.984659    3.305647   17.546014    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920402    0.730559   18.202994    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694904    2.947954   18.177544    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564186    0.405868   18.895611    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.253783    2.556479   18.922410    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.912712    4.389146    9.994721    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696000    6.591307   10.114905    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.196365    8.427241   10.807112    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.370272    6.218582   10.825300    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860710    8.079249   11.542909    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071050    5.886566   11.526418    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.523442    7.710350   12.490444    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743994    5.515619   12.473006    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.281815    7.353326   13.250872    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.453691    5.110291   13.258323    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.995897    6.979612   14.065621    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.185153    4.736133   14.059457    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.653655    6.597914   14.909119    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.893959    4.406515   14.902209    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.350689    6.237246   15.762800    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175651    8.429556   15.746156    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.102253    5.826133   16.632041    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.910688    8.036624   16.500625    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.815261    5.494586   17.445154    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.544540    7.679615   17.466985    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.474965    5.106009   18.188485    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.275965    7.303119   18.334436    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.052219    7.074869   18.928064    ( 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 22:51:51  -134.922006  -2.33
iter:   2 22:53:09  -138.101650  -2.52  -2.48
iter:   3 22:54:27  -134.726978  -2.92  -2.02
iter:   4 22:55:44  -134.628926  -3.66  -2.75
iter:   5 22:57:01  -134.623949c -4.23  -3.10
iter:   6 22:58:27  -134.621722c -4.49  -3.15
iter:   7 22:59:43  -134.619235c -4.58  -3.28
iter:   8 23:01:03  -134.617891c -5.09  -3.37
iter:   9 23:02:21  -134.617011c -5.28  -3.53
iter:  10 23:03:39  -134.619020c -5.28  -3.66
iter:  11 23:04:57  -134.616774c -5.71  -3.64
iter:  12 23:06:15  -134.617118c -5.99  -3.84
iter:  13 23:07:33  -134.616956c -6.08  -3.95
iter:  14 23:08:50  -134.617173c -6.36  -4.04c
iter:  15 23:10:02  -134.616891c -6.31  -4.09c
iter:  16 23:11:08  -134.617035c -6.65  -4.37c
iter:  17 23:12:21  -134.616790c -6.96  -4.35c
iter:  18 23:13:38  -134.616900c -7.26  -4.43c
iter:  19 23:14:57  -134.616856c -7.23  -4.53c
iter:  20 23:16:13  -134.616900c -7.44c -4.65c

Converged after 20 iterations.

Dipole moment: (-158.297973, 0.806925, 0.103949) |e|*Ang

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

Kinetic:       -236.529353
Potential:      +36.875935
External:        +0.000000
XC:             +69.645672
Entropy (-ST):   -2.550781
Local:           -3.333763
--------------------------
Free energy:   -135.892290
Extrapolated:  -134.616900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49024    1.46298
  0   350     -0.47838    1.41515
  0   351     -0.45091    1.29537
  0   352     -0.43739    1.23252

  1   349     -0.42921    1.19348
  1   350     -0.41574    1.12787
  1   351     -0.40380    1.06877
  1   352     -0.37567    0.92837


Fermi level: -0.39002

No gap

Forces in eV/Ang:
  0 Pd    0.01515   -0.00633    0.00060
  1 Au   -0.00586   -0.00705   -0.00541
  2 Pd    0.01228    0.00744    0.01513
  3 Pd   -0.00982   -0.00715   -0.01605
  4 Pd    0.02491   -0.01474    0.00295
  5 Pd    0.00943   -0.00429    0.00670
  6 Pd   -0.01165   -0.00141    0.03286
  7 Pd    0.02769   -0.01291    0.02365
  8 Pd   -0.03035    0.02949   -0.00817
  9 Pd   -0.04709    0.00611    0.00934
 10 Pd    0.01197    0.00870   -0.04244
 11 Pd   -0.01020    0.00861   -0.03799
 12 Pd    0.00726    0.01937    0.04767
 13 Pd    0.01313   -0.00602    0.03886
 14 Au   -0.00313   -0.01350   -0.01184
 15 Pd    0.02887    0.00746    0.00288
 16 Pd   -0.01315    0.02777   -0.03109
 17 Pd   -0.01884   -0.02591   -0.01569
 18 Au   -0.04037   -0.00743    0.02148
 19 Au   -0.06026    0.01671    0.00519
 20 Pd   -0.02145   -0.00011   -0.02114
 21 Pd   -0.01953    0.01240   -0.04870
 22 Pd   -0.00066    0.02283   -0.04105
 23 Pd    0.04097    0.01798   -0.00000
 24 Au   -0.00487    0.00644   -0.01483
 25 Pd    0.01130   -0.01655   -0.00451
 26 Pd   -0.01127   -0.01081    0.01310
 27 Pd    0.00717    0.00398    0.01355
 28 Pd    0.00316   -0.00911    0.01633
 29 Pd    0.00827   -0.01674   -0.00807
 30 Pd    0.00906   -0.00558    0.01315
 31 Pd    0.00471   -0.02337    0.01525
 32 Au   -0.00901    0.03254   -0.00249
 33 Pd   -0.01117    0.00914   -0.00384
 34 Pd   -0.00796   -0.00793   -0.03150
 35 Au    0.00118   -0.00875   -0.02489
 36 Pd    0.01654   -0.01371    0.03607
 37 Pd   -0.02649   -0.01300    0.04595
 38 Au   -0.00274   -0.04237    0.02967
 39 Pd    0.01396    0.00705    0.02328
 40 Au    0.01788    0.02604    0.00370
 41 Pd   -0.00632    0.02572   -0.02679
 42 Pd   -0.01480    0.02459   -0.03315
 43 Pd    0.01534   -0.00253   -0.01162
 44 Pd    0.02024   -0.00524   -0.01453
 45 Au    0.05629   -0.01982    0.01046
 46 Pd    0.02312   -0.02527    0.00217

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289226   -0.039566   10.129640    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.083448    2.165651    9.992473    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599914    4.017387   10.829725    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.823729    1.810068   10.818515    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248224    3.677422   11.533710    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465025    1.471769   11.560193    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969766    3.301344   12.450594    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146182    1.144503   12.478272    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701488    2.926701   13.253012    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914106    0.737096   13.247998    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363490    2.561066   14.066719    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595864    0.358321   14.056149    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059364    2.182754   14.922937    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.259755    0.020133   14.928357    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792646    1.826479   15.713692    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595222    4.030349   15.719250    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514429    1.453204   16.497146    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300273    3.638425   16.591877    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.171771    1.089798   17.542234    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976109    3.307975   17.556028    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916512    0.731181   18.198153    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688858    2.950932   18.167339    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563237    0.413319   18.882702    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.251275    2.558681   18.919079    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.915461    4.387174    9.991930    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.699740    6.587708   10.119812    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.195086    8.426545   10.807324    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371649    6.218242   10.828439    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860258    8.078365   11.537851    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071096    5.884543   11.518334    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.523748    7.710387   12.499315    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740891    5.511988   12.477081    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280283    7.357823   13.251253    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.452881    5.112971   13.258084    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.991207    6.977201   14.058430    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.184462    4.737075   14.053920    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657017    6.594759   14.916123    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.888132    4.403798   14.912493    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.354351    6.232611   15.768895    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175443    8.427467   15.753587    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.103489    5.827473   16.633756    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.910796    8.038782   16.488072    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.813994    5.497624   17.443847    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.548578    7.678352   17.471983    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479062    5.105275   18.187115    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.285026    7.297374   18.343283    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.062155    7.078693   18.924212    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:18:04  -134.753963  -2.84
iter:   2 23:19:19  -136.871835  -2.83  -2.65
iter:   3 23:20:35  -134.656335  -3.23  -2.10
iter:   4 23:21:50  -134.628365  -4.08  -3.04
iter:   5 23:23:11  -134.626279c -4.81  -3.38
iter:   6 23:24:26  -134.625189c -5.04  -3.44
iter:   7 23:25:42  -134.624855c -5.17  -3.54
iter:   8 23:27:10  -134.624488c -5.53  -3.70
iter:   9 23:28:27  -134.625104c -5.80  -3.69
iter:  10 23:29:41  -134.624483c -5.90  -3.83
iter:  11 23:30:54  -134.624515c -6.07  -4.02c
iter:  12 23:32:08  -134.624588c -6.42  -4.13c
iter:  13 23:33:22  -134.624506c -6.63  -4.20c
iter:  14 23:34:44  -134.624324c -6.74  -4.34c
iter:  15 23:36:04  -134.624634c -6.93  -4.29c
iter:  16 23:37:29  -134.624375c -7.13  -4.34c
iter:  17 23:38:45  -134.624396c -7.45c -4.61c

Converged after 17 iterations.

Dipole moment: (-157.978930, 1.077024, 0.104282) |e|*Ang

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

Kinetic:       -236.546390
Potential:      +36.869126
External:        +0.000000
XC:             +69.659004
Entropy (-ST):   -2.548186
Local:           -3.332043
--------------------------
Free energy:   -135.898489
Extrapolated:  -134.624396

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49215    1.46017
  0   350     -0.48128    1.41625
  0   351     -0.45324    1.29403
  0   352     -0.43996    1.23226

  1   349     -0.43274    1.19783
  1   350     -0.41788    1.12549
  1   351     -0.40619    1.06759
  1   352     -0.37664    0.92012


Fermi level: -0.39265

No gap

Forces in eV/Ang:
  0 Pd    0.00228    0.00050   -0.00701
  1 Au   -0.01216   -0.00110    0.00123
  2 Pd    0.01201   -0.00016    0.01474
  3 Pd   -0.00031   -0.00873    0.01575
  4 Pd    0.00939   -0.01616    0.00668
  5 Pd    0.00695   -0.00474    0.01305
  6 Pd    0.00666   -0.00870    0.01042
  7 Pd    0.00569   -0.01123    0.00699
  8 Pd   -0.01157    0.00930    0.00274
  9 Pd   -0.00767    0.01146    0.00457
 10 Pd   -0.00451   -0.01323   -0.01986
 11 Pd    0.00244    0.00254   -0.01293
 12 Pd   -0.01378    0.00301    0.01759
 13 Pd   -0.00593    0.00198    0.00881
 14 Au    0.01215    0.00783   -0.02110
 15 Pd   -0.00995   -0.00895   -0.01675
 16 Pd   -0.01155    0.02155   -0.00326
 17 Pd   -0.02014   -0.00855   -0.01017
 18 Au   -0.02957   -0.01543    0.00453
 19 Au   -0.04199    0.01064    0.00178
 20 Pd   -0.00453    0.00083   -0.00101
 21 Pd    0.00611    0.01138   -0.02754
 22 Pd   -0.00023    0.01186   -0.02990
 23 Pd    0.02338    0.02047   -0.00210
 24 Au   -0.01056    0.00896    0.00229
 25 Pd    0.00545   -0.00559   -0.00076
 26 Pd    0.00231   -0.01325    0.00913
 27 Pd    0.00576   -0.00116    0.00518
 28 Pd    0.00758   -0.00899    0.02712
 29 Pd    0.01057   -0.00730    0.00647
 30 Pd   -0.00183   -0.00665   -0.01595
 31 Pd    0.01254   -0.00537    0.00975
 32 Au   -0.00818   -0.00369    0.02013
 33 Pd   -0.00468    0.00180    0.00023
 34 Pd    0.01992    0.00355   -0.00928
 35 Au   -0.00720    0.00109   -0.00107
 36 Pd   -0.00788    0.00253   -0.00311
 37 Pd    0.00399    0.00316    0.01737
 38 Au    0.00690   -0.01225   -0.00419
 39 Pd   -0.00183    0.00770   -0.00338
 40 Au    0.00861    0.01536   -0.00607
 41 Pd    0.00486    0.01726    0.00981
 42 Pd    0.00195    0.00946   -0.02691
 43 Pd   -0.00002    0.00521   -0.01684
 44 Pd    0.00350   -0.00946    0.00168
 45 Au    0.02973   -0.00861   -0.00211
 46 Pd    0.01895   -0.01916    0.00619

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.936    34.936   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    137.643   137.643   1.1% |
Hamiltonian:                                19.107     0.103   0.0% |
 Atomic:                                     2.521     1.203   0.0% |
  XC Correction:                             1.318     1.318   0.0% |
 Calculate atomic Hamiltonians:             10.845    10.845   0.1% |
 Communicate:                                0.107     0.107   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 5.478     5.478   0.0% |
LCAO initialization:                       103.361     0.497   0.0% |
 LCAO eigensolver:                           7.913     0.002   0.0% |
  Calculate projections:                     0.060     0.060   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.615     0.615   0.0% |
  Potential matrix:                          7.129     7.129   0.1% |
  Sum over cells:                            0.046     0.046   0.0% |
 LCAO to grid:                              93.237    93.237   0.8% |
 Set positions (LCAO WFS):                   1.714     0.387   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.913     0.913   0.0% |
  ST tci:                                    0.330     0.330   0.0% |
  mktci:                                     0.081     0.081   0.0% |
PWDescriptor:                                0.795     0.795   0.0% |
Redistribute:                                0.039     0.039   0.0% |
SCF-cycle:                               11701.269   696.264   5.8% |-|
 Davidson:                                9576.887  1884.749  15.6% |-----|
  Apply H:                                 952.369   936.393   7.8% |--|
   HMM T:                                   15.976    15.976   0.1% |
  Subspace diag:                          1643.745     0.042   0.0% |
   calc_h_matrix:                         1196.333   262.673   2.2% ||
    Apply H:                               933.660   917.237   7.6% |--|
     HMM T:                                 16.423    16.423   0.1% |
   diagonalize:                             36.131    36.131   0.3% |
   rotate_psi:                             411.238   411.238   3.4% ||
  calc. matrices:                         3501.400  1635.199  13.6% |----|
   Apply H:                               1866.201  1834.708  15.2% |-----|
    HMM T:                                  31.493    31.493   0.3% |
  diagonalize:                             789.054   789.054   6.5% |--|
  rotate_psi:                              805.571   805.571   6.7% |--|
 Density:                                  897.165     0.009   0.0% |
  Atomic density matrices:                   5.933     5.933   0.0% |
  Mix:                                     329.866   329.866   2.7% ||
  Multipole moments:                         0.161     0.161   0.0% |
  Pseudo density:                          561.196   561.188   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              499.064     2.712   0.0% |
  Atomic:                                   95.150    64.388   0.5% |
   XC Correction:                           30.763    30.763   0.3% |
  Calculate atomic Hamiltonians:           261.579   261.579   2.2% ||
  Communicate:                               1.894     1.894   0.0% |
  Poisson:                                   1.272     1.272   0.0% |
  XC 3D grid:                              136.456   136.456   1.1% |
 Orthonormalize:                            31.888     0.003   0.0% |
  calc_s_matrix:                             5.073     5.073   0.0% |
  inverse-cholesky:                          0.544     0.544   0.0% |
  projections:                              17.844    17.844   0.1% |
  rotate_psi_s:                              8.424     8.424   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      50.692    50.692   0.4% |
-------------------------------------------------------------------
Total:                                             12047.844 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 23:39:05 2023
