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

User:   lacmarco@node497.cluster
Date:   Wed Mar 22 15:46:55 2023
Arch:   x86_64
Pid:    19209
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: 224.24 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      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Au          
                PPd            APd                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                PPd    Au       Au                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 Au     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 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 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 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 15:51:01  -172.681585
iter:   2 15:52:30  -164.277923  -1.31  -1.21
iter:   3 15:54:00  -175.473075  -1.48  -1.26
iter:   4 15:55:30  -154.143876  -1.49  -1.22
iter:   5 15:57:00  -144.156348  -0.65  -1.33
iter:   6 15:58:29  -139.328546  -1.64  -1.68
iter:   7 15:59:58  -137.019025  -2.20  -1.80
iter:   8 16:01:27  -136.852532  -1.91  -1.83
iter:   9 16:02:56  -134.907902  -2.41  -1.90
iter:  10 16:04:25  -134.012396  -2.46  -1.98
iter:  11 16:05:54  -133.871767  -2.68  -2.07
iter:  12 16:07:24  -133.703373c -3.14  -2.19
iter:  13 16:08:54  -133.806573c -3.28  -2.26
iter:  14 16:10:24  -133.954975c -3.22  -2.31
iter:  15 16:11:53  -133.656929c -3.31  -2.32
iter:  16 16:13:22  -133.512423  -3.63  -2.40
iter:  17 16:14:51  -133.438014c -3.54  -2.60
iter:  18 16:16:21  -133.416177c -3.69  -2.76
iter:  19 16:17:50  -133.423448c -4.07  -2.91
iter:  20 16:19:21  -133.415492c -4.45  -2.96
iter:  21 16:20:52  -133.408931c -4.71  -2.97
iter:  22 16:22:22  -133.405567c -4.59  -3.14
iter:  23 16:23:52  -133.403442c -4.82  -3.20
iter:  24 16:25:23  -133.403205c -5.29  -3.35
iter:  25 16:26:57  -133.403557c -5.72  -3.42
iter:  26 16:28:28  -133.403843c -5.70  -3.49
iter:  27 16:30:00  -133.403717c -5.48  -3.40
iter:  28 16:31:33  -133.402685c -5.96  -3.65
iter:  29 16:33:06  -133.402647c -6.11  -3.76
iter:  30 16:34:39  -133.402615c -6.36  -3.89
iter:  31 16:36:12  -133.402864c -6.36  -3.97
iter:  32 16:37:42  -133.402283c -6.44  -3.99
iter:  33 16:39:13  -133.402580c -6.58  -3.91
iter:  34 16:40:45  -133.402380c -6.92  -4.17c
iter:  35 16:42:18  -133.402365c -7.05  -4.25c
iter:  36 16:43:50  -133.402287c -7.13  -4.38c
iter:  37 16:45:22  -133.402308c -7.46c -4.48c

Converged after 37 iterations.

Dipole moment: (-156.170169, 1.127641, 0.109253) |e|*Ang

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

Kinetic:       -218.031498
Potential:      +22.776595
External:        +0.000000
XC:             +66.489504
Entropy (-ST):   -2.523992
Local:           -3.374914
--------------------------
Free energy:   -134.664305
Extrapolated:  -133.402308

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45676    1.51680
  0   350     -0.42928    1.40911
  0   351     -0.41055    1.32829
  0   352     -0.36786    1.12675

  1   349     -0.38860    1.22711
  1   350     -0.37661    1.16954
  1   351     -0.35574    1.06676
  1   352     -0.33688    0.97257


Fermi level: -0.34237

No gap

Forces in eV/Ang:
  0 Pd   -0.05173   -0.03861    0.12854
  1 Pd   -0.01965    0.02541    0.08429
  2 Pd    0.17118   -0.04017    0.16462
  3 Pd    0.24382   -0.13261    0.01148
  4 Pd   -0.29091    0.18864   -0.32473
  5 Pd   -0.30018    0.22839   -0.33793
  6 Au   -0.01734    0.10675    0.10769
  7 Au   -0.23431    0.51215   -0.25849
  8 Pd    0.21899   -0.09209    0.11049
  9 Pd    0.42093    0.16108    0.24937
 10 Pd   -0.18696    0.24844    0.10294
 11 Pd   -0.26229    0.40957    0.12323
 12 Pd    0.11297    0.17792    0.30299
 13 Au   -0.00656    0.33762    0.51512
 14 Pd   -0.00953    0.04088   -0.02557
 15 Pd    0.02289   -0.10860    0.04452
 16 Pd   -0.02777    0.07539    0.20615
 17 Pd    0.10836    0.04763    0.23167
 18 Pd   -0.01832    0.25080    0.29001
 19 Pd    0.07294   -0.06073   -0.00410
 20 Pd    0.09858    0.07759   -0.12133
 21 Pd    0.02665    0.01667   -0.16947
 22 Pd   -0.04893    0.06041   -0.48080
 23 Pd   -0.26144   -0.13160   -0.61652
 24 Au    0.08276    0.09492   -0.25930
 25 Pd    0.04329   -0.05316    0.26919
 26 Au    0.33927   -0.10374   -0.73908
 27 Pd   -0.08591   -0.25140   -0.12979
 28 Pd    0.01140    0.13698   -0.40967
 29 Pd   -0.07741   -0.02620   -0.41647
 30 Au   -0.43716   -0.11996   -0.62682
 31 Pd    0.06178    0.00169   -0.17602
 32 Au    0.20777   -0.50560    0.15374
 33 Pd    0.09596   -0.45096   -0.04305
 34 Au    0.00207    0.02247    0.03695
 35 Pd   -0.16559   -0.19180    0.27005
 36 Au   -0.04413   -0.31731    0.25469
 37 Pd   -0.00149   -0.25367    0.17797
 38 Pd    0.08724   -0.30985    0.21827
 39 Pd    0.14976    0.23358    0.16660
 40 Pd    0.04404   -0.27590    0.30439
 41 Pd   -0.01768    0.08411    0.37939
 42 Pd   -0.06016   -0.07812    0.35672
 43 Pd   -0.07270   -0.01397    0.48198
 44 Pd   -0.03504   -0.12714   -0.24399
 45 Au   -0.02764   -0.11012    0.25680
 46 Pd    0.14325    0.25020   -0.57248

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.275713   -0.003861   10.012854    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074107    2.201186   10.008429    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605224    4.026832   10.835849    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817302    1.818943   10.820535    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251795    3.683272   11.606300    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455681    1.488602   11.604981    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971931    3.308643   12.468929    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.155048    1.150538   12.432311    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712412    2.922318   13.288596    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.937421    0.748990   13.302483    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364597    2.589930   14.107227    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.561877    0.407398   14.109256    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087369    2.216437   14.946619    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280230    0.033762   14.967831    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791968    1.836292   15.733149    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590396    4.019989   15.740158    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482922    1.473302   16.575708    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291722    3.669171   16.578260    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176647    1.124402   17.403480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980959    3.291894   17.374069    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905185    0.740641   18.181734    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693179    2.933193   18.176919    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583213    0.372482   18.965173    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357149    2.551926   18.951601    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.879534    4.406782    9.974070    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670773    6.590620   10.026919    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.212406    8.417765   10.745479    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374701    6.204355   10.806408    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.872398    8.075396   11.597806    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068331    5.860434   11.597126    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.520322    7.683262   12.395478    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.775030    5.496781   12.440558    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.301663    7.278257   13.292921    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495296    5.085075   13.273242    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973872    6.964623   14.100628    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.161920    4.744551   14.123938    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.662032    6.564204   14.941789    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871110    4.371923   14.934117    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392017    6.198509   15.757533    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.193455    8.451497   15.752367    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080476    5.835463   16.585532    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.869490    8.070109   16.593032    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.762836    5.488800   17.410151    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556768    7.693860   17.422678    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482195    5.117458   18.169467    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.278122    7.317805   18.219547    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.987990    6.987396   18.956005    ( 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 16:47:38  -158.221167  -1.10
iter:   2 16:49:14  -245.862227  -0.61  -1.55
iter:   3 16:50:49  -144.239365  -1.31  -1.21
iter:   4 16:52:25  -136.144166  -1.88  -1.85
iter:   5 16:54:01  -134.730580  -2.52  -2.16
iter:   6 16:55:37  -134.132613  -2.60  -2.28
iter:   7 16:57:13  -134.381404  -2.86  -2.40
iter:   8 16:58:49  -133.932002  -3.57  -2.31
iter:   9 17:00:24  -133.869718  -3.51  -2.60
iter:  10 17:02:00  -133.852573c -3.74  -2.74
iter:  11 17:03:36  -133.845527c -4.23  -2.87
iter:  12 17:05:10  -133.838261c -4.38  -2.97
iter:  13 17:06:46  -133.861341c -4.63  -3.08
iter:  14 17:08:21  -133.839525c -4.41  -2.97
iter:  15 17:09:56  -133.837844c -5.01  -3.19
iter:  16 17:11:33  -133.836310c -5.26  -3.32
iter:  17 17:13:09  -133.835786c -5.09  -3.45
iter:  18 17:14:45  -133.834961c -5.39  -3.57
iter:  19 17:16:21  -133.837862c -5.49  -3.73
iter:  20 17:17:57  -133.834922c -6.07  -3.56
iter:  21 17:19:32  -133.835120c -6.23  -3.84
iter:  22 17:21:08  -133.835285c -6.06  -3.94
iter:  23 17:22:44  -133.835078c -6.46  -3.97
iter:  24 17:24:21  -133.835015c -6.71  -4.12c
iter:  25 17:25:57  -133.835196c -7.01  -4.19c
iter:  26 17:27:33  -133.834778c -6.66  -4.19c
iter:  27 17:29:09  -133.835044c -7.12  -4.13c
iter:  28 17:30:45  -133.835084c -7.35  -4.49c
iter:  29 17:32:21  -133.835040c -7.41c -4.58c

Converged after 29 iterations.

Dipole moment: (-163.063304, 0.714276, 0.110474) |e|*Ang

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

Kinetic:       -224.002716
Potential:      +27.438968
External:        +0.000000
XC:             +67.373787
Entropy (-ST):   -2.516963
Local:           -3.386596
--------------------------
Free energy:   -135.093521
Extrapolated:  -133.835040

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46651    1.51267
  0   350     -0.43831    1.40143
  0   351     -0.41432    1.29626
  0   352     -0.37971    1.13158

  1   349     -0.39320    1.19720
  1   350     -0.38554    1.16013
  1   351     -0.36757    1.07151
  1   352     -0.34282    0.94792


Fermi level: -0.35324

No gap

Forces in eV/Ang:
  0 Pd    0.05614   -0.01817    0.01945
  1 Pd    0.07452    0.05041    0.03715
  2 Pd   -0.03014   -0.03268   -0.00031
  3 Pd    0.01550    0.04631   -0.00406
  4 Pd   -0.05660    0.13097   -0.24227
  5 Pd   -0.10258    0.08228   -0.20147
  6 Au    0.04490    0.12033   -0.00748
  7 Au   -0.04152   -0.16831    0.14003
  8 Pd   -0.01428    0.08159    0.02191
  9 Pd   -0.11641   -0.00270   -0.07980
 10 Pd    0.02280   -0.01545    0.07799
 11 Pd    0.14029   -0.04173    0.10219
 12 Pd   -0.02068    0.00051    0.05684
 13 Au   -0.01789   -0.09349   -0.11907
 14 Pd    0.04602    0.04711    0.06093
 15 Pd   -0.01385   -0.08093    0.03708
 16 Pd   -0.01797    0.02074   -0.05893
 17 Pd    0.10772    0.00181    0.15920
 18 Pd    0.07664    0.05746    0.29872
 19 Pd    0.08505   -0.05491    0.12150
 20 Pd   -0.04855    0.10765   -0.02420
 21 Pd   -0.08238    0.04753   -0.08432
 22 Pd   -0.02783    0.07505   -0.14713
 23 Pd   -0.18218   -0.05864   -0.28620
 24 Au    0.08127   -0.04453   -0.12989
 25 Pd   -0.01747   -0.14032   -0.11400
 26 Au    0.02377   -0.03803   -0.20616
 27 Pd    0.02456   -0.02587   -0.06598
 28 Pd   -0.12284    0.04822   -0.22169
 29 Pd   -0.01638   -0.02835   -0.25184
 30 Au    0.09795    0.16150    0.36279
 31 Pd   -0.09468   -0.08015    0.03533
 32 Au   -0.20390    0.17951   -0.08809
 33 Pd   -0.04688    0.00490    0.03564
 34 Au    0.13283   -0.08749    0.03029
 35 Pd    0.04305   -0.15446    0.10919
 36 Au    0.08407    0.08109    0.01788
 37 Pd    0.02808   -0.02434    0.04731
 38 Pd    0.00859    0.02687    0.10339
 39 Pd   -0.00473    0.00844    0.09538
 40 Pd    0.02143   -0.11728    0.12586
 41 Pd    0.05272   -0.03870   -0.10073
 42 Pd   -0.00422   -0.08188    0.24099
 43 Pd    0.02932   -0.05648    0.27651
 44 Pd   -0.04953   -0.05561   -0.09251
 45 Au   -0.03756   -0.00805    0.12035
 46 Pd    0.07197    0.16699   -0.26302

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.280817   -0.006906   10.018307    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082115    2.207577   10.014789    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606093    4.022092   10.839956    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.825207    1.820890   10.820361    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238015    3.702964   11.570484    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.436422    1.503738   11.573487    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.976617    3.325059   12.470785    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.144413    1.144222   12.441784    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716294    2.929310   13.293876    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.934731    0.752735   13.299653    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362494    2.594419   14.118717    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571285    0.412943   14.124018    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087852    2.220972   14.960730    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278023    0.031590   14.967209    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796979    1.842697   15.739459    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589392    4.008021   15.745510    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480173    1.477566   16.574172    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306740    3.670577   16.602256    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184931    1.137270   17.444865    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992499    3.284100   17.387830    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902126    0.754877   18.175919    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684450    2.939036   18.163034    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578807    0.382566   18.936285    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.329782    2.541922   18.903430    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.890891    4.404089    9.952723    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669869    6.573271   10.020685    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.223655    8.410815   10.703355    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375341    6.195076   10.795614    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858668    8.084345   11.562200    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064514    5.856540   11.557909    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.520497    7.698671   12.421100    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765782    5.487678   12.440159    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.283627    7.286016   13.286739    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492362    5.074285   13.276226    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.989082    6.955206   14.105014    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.162665    4.722099   14.143193    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.670514    6.565471   14.950238    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874276    4.362762   14.943994    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.395192    6.193777   15.774823    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.196684    8.458338   15.767443    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.084030    5.815137   16.607553    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875061    8.067810   16.591086    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.760840    5.477492   17.446626    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.558284    7.687064   17.466358    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475662    5.107912   18.152771    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.273141    7.314116   18.239742    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.999807    7.012747   18.911586    ( 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 17:34:39  -145.606773  -1.61
iter:   2 17:36:15  -198.884495  -0.98  -1.72
iter:   3 17:37:51  -139.652149  -1.62  -1.36
iter:   4 17:39:27  -134.805533  -2.20  -2.01
iter:   5 17:41:04  -134.246468  -2.91  -2.42
iter:   6 17:42:40  -134.058331  -3.27  -2.56
iter:   7 17:44:15  -134.119927c -3.34  -2.70
iter:   8 17:45:51  -133.990133c -4.27  -2.58
iter:   9 17:47:26  -133.976836c -4.07  -2.87
iter:  10 17:49:02  -133.971487c -4.20  -3.01
iter:  11 17:50:39  -133.966171c -4.68  -3.13
iter:  12 17:52:14  -133.963766c -4.83  -3.23
iter:  13 17:53:51  -133.963712c -5.14  -3.42
iter:  14 17:55:26  -133.963758c -5.27  -3.53
iter:  15 17:57:02  -133.962849c -5.76  -3.38
iter:  16 17:58:42  -133.962203c -5.59  -3.67
iter:  17 18:00:20  -133.961836c -5.79  -3.71
iter:  18 18:02:00  -133.962071c -5.98  -3.90
iter:  19 18:03:40  -133.962142c -6.34  -4.07c
iter:  20 18:05:18  -133.961927c -6.69  -4.18c
iter:  21 18:06:56  -133.962390c -6.59  -4.16c
iter:  22 18:08:36  -133.962117c -6.96  -4.21c
iter:  23 18:10:16  -133.962185c -7.10  -4.40c
iter:  24 18:11:55  -133.962247c -7.39  -4.48c
iter:  25 18:13:33  -133.962229c -7.44c -4.56c

Converged after 25 iterations.

Dipole moment: (-162.139549, 1.559652, 0.105439) |e|*Ang

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

Kinetic:       -228.580050
Potential:      +31.229090
External:        +0.000000
XC:             +68.030726
Entropy (-ST):   -2.496226
Local:           -3.393881
--------------------------
Free energy:   -135.210342
Extrapolated:  -133.962229

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47795    1.51580
  0   350     -0.44552    1.38717
  0   351     -0.42157    1.28096
  0   352     -0.39044    1.13227

  1   349     -0.39551    1.15712
  1   350     -0.39230    1.14138
  1   351     -0.37651    1.06334
  1   352     -0.35564    0.95909


Fermi level: -0.36383

No gap

Forces in eV/Ang:
  0 Pd    0.02953   -0.04104    0.05849
  1 Pd    0.05527    0.01828    0.09038
  2 Pd   -0.08408    0.03284   -0.05552
  3 Pd   -0.09603    0.07523   -0.01920
  4 Pd    0.07554   -0.05009   -0.07131
  5 Pd    0.05169   -0.02871   -0.06231
  6 Au   -0.08225   -0.02003   -0.03824
  7 Au    0.03864    0.05314    0.02262
  8 Pd   -0.04970   -0.00327    0.01693
  9 Pd   -0.09355   -0.06275   -0.06232
 10 Pd    0.07528   -0.04842   -0.01447
 11 Pd    0.02110   -0.04612   -0.02843
 12 Pd   -0.02734   -0.09791    0.02648
 13 Au    0.06047   -0.04893    0.15009
 14 Pd    0.00865   -0.03735   -0.02967
 15 Pd    0.00542    0.02935   -0.01277
 16 Pd    0.06513   -0.08040   -0.19422
 17 Pd    0.08426   -0.00105    0.05610
 18 Pd    0.02769   -0.08324    0.10403
 19 Pd    0.03432   -0.01214    0.11892
 20 Pd   -0.04745    0.05004    0.02870
 21 Pd   -0.09593    0.02793    0.02526
 22 Pd   -0.04622    0.07272    0.00583
 23 Pd   -0.11720    0.00652   -0.00069
 24 Au    0.05439   -0.07011   -0.08235
 25 Pd    0.04367   -0.03162    0.03859
 26 Au   -0.07146    0.00566   -0.08349
 27 Pd   -0.04142    0.09548   -0.01966
 28 Pd    0.02409   -0.04054   -0.05166
 29 Pd   -0.02467    0.02714   -0.07143
 30 Au   -0.08769    0.00999    0.06314
 31 Pd   -0.01349    0.07220    0.00750
 32 Au    0.08933    0.00562   -0.04378
 33 Pd   -0.00341    0.10971    0.04436
 34 Au   -0.10128   -0.03689   -0.07022
 35 Pd    0.01466    0.07367   -0.02895
 36 Au    0.06410   -0.01429    0.11330
 37 Pd    0.04789    0.06433    0.06739
 38 Pd    0.03988    0.07676    0.00052
 39 Pd   -0.02867   -0.07720    0.00508
 40 Pd   -0.00090   -0.02717    0.00662
 41 Pd    0.06330   -0.03941   -0.24812
 42 Pd    0.03525   -0.02045    0.06822
 43 Pd    0.04249   -0.00909    0.09710
 44 Pd   -0.03502   -0.01519    0.02316
 45 Au   -0.00324    0.01601    0.06906
 46 Pd    0.00345    0.11730   -0.02586

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285649   -0.012896   10.027579    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091062    2.211896   10.027868    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597379    4.024226   10.835596    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817713    1.829662   10.818110    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240984    3.704345   11.548996    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.434792    1.506380   11.554369    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.968368    3.328502   12.467443    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.144346    1.151080   12.446135    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712827    2.930686   13.298120    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.925055    0.747394   13.292716    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369698    2.591447   14.121220    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575417    0.411409   14.126030    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085378    2.211842   14.969908    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.284384    0.026890   14.987284    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799547    1.840568   15.737859    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589825    4.007085   15.745950    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486799    1.469876   16.551938    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321990    3.671147   16.617701    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190734    1.132899   17.471795    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000592    3.279872   17.406168    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896085    0.765700   18.176806    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670534    2.944268   18.160690    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571720    0.394636   18.925264    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.305931    2.538814   18.884783    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.901332    4.395486    9.934899    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674931    6.563741   10.024611    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.220606    8.408726   10.676288    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.370240    6.202027   10.789188    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857169    8.083150   11.542649    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059999    5.858348   11.534848    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.508006    7.704149   12.433473    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761562    5.493255   12.440006    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.289423    7.286551   13.280415    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491518    5.081397   13.282167    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.982060    6.947981   14.098361    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.163772    4.722588   14.147336    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.680524    6.562564   14.967553    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.880903    4.366081   14.955978    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.401339    6.199683   15.781533    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.195120    8.452662   15.773714    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.085286    5.804032   16.616933    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884182    8.062882   16.563285    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.764033    5.471076   17.468127    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.563383    7.683753   17.494197    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469282    5.102424   18.148899    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.271028    7.314250   18.255625    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.004726    7.035907   18.891410    ( 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 18:15:53  -135.383920  -2.14
iter:   2 18:17:31  -144.731520  -1.95  -2.18
iter:   3 18:19:08  -134.698837  -2.40  -1.79
iter:   4 18:20:45  -134.068323  -3.07  -2.38
iter:   5 18:22:22  -134.044093  -3.64  -2.86
iter:   6 18:23:58  -134.026725c -4.19  -2.94
iter:   7 18:25:34  -134.024430c -4.64  -3.14
iter:   8 18:27:10  -134.020015c -4.54  -3.20
iter:   9 18:28:48  -134.020159c -4.98  -3.38
iter:  10 18:30:25  -134.019232c -5.22  -3.46
iter:  11 18:32:02  -134.018433c -5.30  -3.48
iter:  12 18:33:39  -134.018325c -5.58  -3.73
iter:  13 18:35:15  -134.017714c -6.06  -3.86
iter:  14 18:36:53  -134.017999c -6.21  -3.80
iter:  15 18:38:30  -134.017775c -6.05  -4.00
iter:  16 18:40:07  -134.017663c -6.47  -4.19c
iter:  17 18:41:45  -134.017972c -6.70  -4.21c
iter:  18 18:43:22  -134.017824c -6.98  -4.21c
iter:  19 18:44:58  -134.017594c -6.98  -4.39c
iter:  20 18:46:34  -134.017815c -7.23  -4.46c
iter:  21 18:48:11  -134.017727c -7.44c -4.54c

Converged after 21 iterations.

Dipole moment: (-160.103946, 2.171290, 0.101263) |e|*Ang

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

Kinetic:       -231.029245
Potential:      +33.194725
External:        +0.000000
XC:             +68.441801
Entropy (-ST):   -2.482054
Local:           -3.383981
--------------------------
Free energy:   -135.258754
Extrapolated:  -134.017727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48933    1.51857
  0   350     -0.45424    1.37903
  0   351     -0.42969    1.26937
  0   352     -0.40177    1.13572

  1   349     -0.40277    1.14066
  1   350     -0.40139    1.13388
  1   351     -0.38667    1.06098
  1   352     -0.36601    0.95782


Fermi level: -0.37445

No gap

Forces in eV/Ang:
  0 Pd   -0.00420   -0.01780    0.04832
  1 Pd    0.01259   -0.00843    0.00451
  2 Pd   -0.01258    0.02681    0.00163
  3 Pd   -0.05451    0.00685    0.01198
  4 Pd   -0.00215   -0.01557    0.00434
  5 Pd    0.04374   -0.02653    0.00085
  6 Au   -0.01502    0.04225    0.05307
  7 Au   -0.00753   -0.02784    0.03509
  8 Pd   -0.02900   -0.01712   -0.02186
  9 Pd   -0.02590   -0.04747   -0.04964
 10 Pd    0.04582    0.00903   -0.06570
 11 Pd   -0.03139   -0.04779   -0.12811
 12 Pd    0.02587   -0.02504    0.02902
 13 Au    0.08015   -0.07061    0.05321
 14 Pd   -0.02736   -0.05353   -0.04175
 15 Pd    0.06322    0.00350   -0.00911
 16 Pd    0.02084   -0.01711   -0.06504
 17 Pd    0.03071   -0.01444   -0.00467
 18 Pd   -0.01261   -0.06093    0.05122
 19 Pd   -0.02432    0.01149    0.06140
 20 Pd   -0.00089   -0.01550    0.01114
 21 Pd   -0.02742   -0.01930    0.02559
 22 Pd   -0.05834    0.04673   -0.02130
 23 Pd   -0.07541    0.01356    0.06462
 24 Au    0.01140   -0.02164   -0.02762
 25 Pd    0.03566    0.01824    0.02888
 26 Au   -0.03288    0.01751   -0.01477
 27 Pd   -0.04213    0.05517    0.03118
 28 Pd   -0.00167   -0.00740   -0.00431
 29 Pd    0.00595    0.00642   -0.04038
 30 Au   -0.00998    0.01306    0.03428
 31 Pd   -0.02643    0.02852    0.01651
 32 Au    0.01820    0.01638   -0.05631
 33 Pd    0.02521    0.05442   -0.01707
 34 Au   -0.02876   -0.01819   -0.07424
 35 Pd    0.00653    0.04177   -0.05001
 36 Au    0.00589   -0.01283    0.05383
 37 Pd   -0.01512    0.02411    0.01738
 38 Pd    0.05970    0.02781    0.00180
 39 Pd    0.01935   -0.08072    0.00358
 40 Pd    0.01618    0.03182   -0.01323
 41 Pd    0.01678   -0.01482   -0.11306
 42 Pd    0.00603    0.04825    0.02211
 43 Pd   -0.00307    0.00503    0.05317
 44 Pd   -0.00190    0.00793    0.05037
 45 Au    0.02468   -0.00567    0.04617
 46 Pd   -0.00086    0.08885    0.02300

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287204   -0.017990   10.038775    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096915    2.212949   10.033819    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593039    4.028232   10.835227    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808568    1.833607   10.819156    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.239322    3.705410   11.537282    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.437727    1.505678   11.543467    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.964016    3.338306   12.474695    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.141397    1.149168   12.453644    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708236    2.929364   13.297133    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918342    0.739317   13.283057    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378318    2.592826   14.113932    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572912    0.405179   14.109731    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088678    2.206003   14.979632    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.298136    0.015067   15.002576    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796957    1.832797   15.731900    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599312    4.005526   15.745520    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491672    1.465491   16.535062    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.333761    3.669444   16.625654    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191831    1.124495   17.494277    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001276    3.279061   17.423183    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893723    0.768964   18.177786    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.660753    2.943909   18.161611    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560016    0.407020   18.913825    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.282765    2.538267   18.880876    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.908110    4.389228    9.921653    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681866    6.560937   10.029820    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.216753    8.409557   10.658370    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.362221    6.210896   10.790082    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.854614    8.083071   11.530169    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058770    5.859337   11.515335    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.501726    7.709757   12.445045    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755097    5.498132   12.442080    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.291974    7.289382   13.269358    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494771    5.089680   13.281895    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.977495    6.941675   14.085739    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.164939    4.725675   14.144240    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.685748    6.559344   14.982816    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.881239    4.369132   14.964115    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.412837    6.204635   15.786668    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.198173    8.440042   15.778591    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088662    5.801976   16.621472    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890395    8.058882   16.537641    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.765615    5.474539   17.483935    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564681    7.682488   17.517889    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.465976    5.100325   18.152523    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.273309    7.312775   18.270847    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.008022    7.060567   18.881360    ( 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 18:50:30  -134.596087  -2.30
iter:   2 18:52:05  -135.566999  -2.53  -2.38
iter:   3 18:53:41  -134.895944  -2.83  -2.22
iter:   4 18:55:18  -134.077303  -3.46  -2.27
iter:   5 18:56:53  -134.052536  -4.21  -2.98
iter:   6 18:58:27  -134.048767c -4.49  -3.14
iter:   7 19:00:03  -134.046638c -4.67  -3.22
iter:   8 19:01:39  -134.045123c -4.80  -3.38
iter:   9 19:03:13  -134.045234c -5.26  -3.50
iter:  10 19:04:49  -134.044094c -5.30  -3.59
iter:  11 19:06:25  -134.044314c -5.39  -3.48
iter:  12 19:08:01  -134.043680c -5.90  -3.82
iter:  13 19:09:38  -134.043743c -6.20  -3.97
iter:  14 19:11:15  -134.043620c -6.09  -4.02c
iter:  15 19:12:52  -134.043686c -6.49  -4.22c
iter:  16 19:14:30  -134.043577c -6.68  -4.32c
iter:  17 19:16:07  -134.043811c -6.94  -4.35c
iter:  18 19:17:43  -134.043549c -7.20  -4.40c
iter:  19 19:19:18  -134.043648c -7.21  -4.47c
iter:  20 19:20:54  -134.043646c -7.51c -4.67c

Converged after 20 iterations.

Dipole moment: (-158.959631, 2.901359, 0.096972) |e|*Ang

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

Kinetic:       -232.816503
Potential:      +34.637368
External:        +0.000000
XC:             +68.751130
Entropy (-ST):   -2.474180
Local:           -3.378552
--------------------------
Free energy:   -135.280736
Extrapolated:  -134.043646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49814    1.51870
  0   350     -0.46215    1.37531
  0   351     -0.43641    1.25979
  0   352     -0.41100    1.13796

  1   349     -0.41102    1.13804
  1   350     -0.40952    1.13071
  1   351     -0.39485    1.05805
  1   352     -0.37430    0.95537


Fermi level: -0.38323

No gap

Forces in eV/Ang:
  0 Pd   -0.02310    0.01461    0.00626
  1 Pd   -0.02317   -0.00505    0.00347
  2 Pd    0.00537   -0.00269    0.02571
  3 Pd   -0.00015   -0.00789    0.02145
  4 Pd   -0.00775   -0.00811    0.03115
  5 Pd   -0.00045    0.00295    0.01274
  6 Au   -0.00973   -0.00711    0.02383
  7 Au    0.02265    0.00975    0.01473
  8 Pd    0.00998    0.00246   -0.01345
  9 Pd   -0.01419   -0.00190   -0.02235
 10 Pd    0.00325   -0.00805   -0.04077
 11 Pd    0.00369   -0.00101   -0.08389
 12 Pd    0.01895   -0.00732    0.02356
 13 Au    0.00652   -0.01108    0.00736
 14 Pd   -0.00585   -0.01632   -0.02293
 15 Pd    0.04003   -0.01078   -0.00440
 16 Pd    0.00185    0.00398   -0.02297
 17 Pd   -0.01628   -0.02420   -0.02218
 18 Pd   -0.03992   -0.01691    0.00216
 19 Pd   -0.03524    0.01942    0.00997
 20 Pd   -0.00456   -0.01868   -0.02067
 21 Pd   -0.00218    0.00017   -0.02310
 22 Pd   -0.03564    0.01240   -0.03162
 23 Pd   -0.01429    0.01107    0.05403
 24 Au   -0.00740    0.01090    0.01617
 25 Pd   -0.00517    0.03444    0.01755
 26 Au    0.00249    0.00656    0.01228
 27 Pd   -0.00143    0.00023    0.02500
 28 Pd   -0.00371    0.00193   -0.00652
 29 Pd    0.00484   -0.00172   -0.03563
 30 Au   -0.00142   -0.02609    0.02019
 31 Pd    0.01888   -0.00032   -0.00013
 32 Au    0.00290    0.00082   -0.03044
 33 Pd   -0.00584    0.00694   -0.00981
 34 Au    0.00373   -0.00878   -0.04633
 35 Pd   -0.01266    0.01894   -0.02387
 36 Au    0.01081   -0.02492   -0.00579
 37 Pd    0.00217   -0.00757    0.03179
 38 Pd    0.03054   -0.03243    0.01425
 39 Pd    0.03948   -0.04375   -0.00269
 40 Pd    0.02852    0.04062   -0.01359
 41 Pd   -0.00350    0.01765    0.00114
 42 Pd   -0.00651    0.03845   -0.00958
 43 Pd   -0.01605    0.01418    0.00970
 44 Pd    0.01855    0.01560    0.03121
 45 Au    0.01431   -0.02457    0.02767
 46 Pd    0.00728    0.03222    0.03892

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285074   -0.017485   10.042082    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095818    2.212895   10.036348    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592066    4.028725   10.837866    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806235    1.834186   10.821799    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238553    3.704636   11.537461    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.438148    1.506059   11.541720    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.961405    3.339282   12.478432    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.143936    1.150153   12.457409    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708258    2.929736   13.295600    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914169    0.737182   13.277816    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380917    2.591539   14.107865    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573695    0.403555   14.096780    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091244    2.203181   14.984760    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.301693    0.011023   15.007216    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796094    1.829332   15.728003    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605850    4.003862   15.744933    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493285    1.464553   16.527264    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.334960    3.666146   16.625466    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187592    1.120484   17.500556    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997700    3.280994   17.428895    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892103    0.768143   18.175502    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.657576    2.944377   18.158707    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553060    0.411644   18.907318    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.275206    2.539351   18.885627    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.909199    4.388711    9.920079    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682720    6.563884   10.032887    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.215917    8.410377   10.655064    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.360404    6.213145   10.792833    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853496    8.083118   11.525754    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058824    5.859439   11.505811    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.499863    7.708094   12.451361    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755938    5.499300   12.442552    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.292927    7.290551   13.263010    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494353    5.092886   13.281227    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.976713    6.938826   14.077310    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.163805    4.728620   14.140995    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.688951    6.555769   14.985876    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882195    4.369156   14.970380    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.418985    6.202155   15.789787    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.203348    8.431846   15.779534    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092877    5.805879   16.621186    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891825    8.059919   16.530807    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.765384    5.479331   17.487087    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.563417    7.683734   17.525211    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.467194    5.101515   18.156792    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.275267    7.309549   18.278061    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.009847    7.070549   18.883087    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:23:13  -134.188186  -3.04
iter:   2 19:24:48  -136.550982  -2.82  -2.63
iter:   3 19:26:22  -134.091844  -3.20  -2.08
iter:   4 19:27:58  -134.052515  -4.06  -2.96
iter:   5 19:29:33  -134.051425c -4.69  -3.43
iter:   6 19:31:09  -134.050511c -5.24  -3.40
iter:   7 19:32:43  -134.049868c -5.20  -3.63
iter:   8 19:34:18  -134.049947c -5.68  -3.81
iter:   9 19:35:53  -134.049541c -6.01  -3.93
iter:  10 19:37:28  -134.050423c -5.94  -4.04c
iter:  11 19:39:03  -134.049400c -6.42  -3.96
iter:  12 19:40:37  -134.049803c -6.42  -4.12c
iter:  13 19:42:13  -134.049715c -6.91  -4.22c
iter:  14 19:43:48  -134.049693c -7.08  -4.43c
iter:  15 19:45:23  -134.049579c -7.02  -4.48c
iter:  16 19:46:58  -134.049660c -7.51c -4.75c

Converged after 16 iterations.

Dipole moment: (-159.067328, 3.052619, 0.094666) |e|*Ang

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

Kinetic:       -233.247496
Potential:      +34.985192
External:        +0.000000
XC:             +68.830236
Entropy (-ST):   -2.473720
Local:           -3.380732
--------------------------
Free energy:   -135.286520
Extrapolated:  -134.049660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50064    1.51896
  0   350     -0.46451    1.37500
  0   351     -0.43892    1.26018
  0   352     -0.41320    1.13685

  1   349     -0.41416    1.14156
  1   350     -0.41209    1.13138
  1   351     -0.39750    1.05911
  1   352     -0.37667    0.95510


Fermi level: -0.38566

No gap

Forces in eV/Ang:
  0 Pd   -0.02404    0.01583    0.01114
  1 Pd   -0.02228    0.00201   -0.00378
  2 Pd    0.00696   -0.00042    0.00888
  3 Pd    0.00727   -0.00232    0.00728
  4 Pd   -0.01030    0.00355    0.02314
  5 Pd    0.00150   -0.00337    0.00301
  6 Au    0.01396    0.01350    0.01689
  7 Au   -0.00321   -0.01005   -0.00163
  8 Pd    0.00298    0.00587    0.00595
  9 Pd    0.01489    0.00295    0.00602
 10 Pd   -0.00557    0.00069   -0.01715
 11 Pd   -0.01164    0.00500   -0.02633
 12 Pd    0.00884    0.00134    0.02299
 13 Au    0.00443   -0.00602   -0.00714
 14 Pd    0.00784   -0.00204   -0.01769
 15 Pd    0.01708   -0.01043    0.00215
 16 Pd   -0.01037    0.01291    0.00828
 17 Pd   -0.01704   -0.01370   -0.01237
 18 Pd   -0.02543   -0.00451   -0.00121
 19 Pd   -0.02689    0.01005    0.00262
 20 Pd   -0.02354    0.00247   -0.02429
 21 Pd    0.00119    0.01357   -0.03229
 22 Pd   -0.00980    0.01474   -0.01556
 23 Pd   -0.00218    0.00154    0.01912
 24 Au   -0.00695    0.01235    0.02350
 25 Pd   -0.01080    0.02634    0.00622
 26 Au    0.00350    0.00400    0.00265
 27 Pd   -0.00034   -0.01328    0.00339
 28 Pd    0.00196    0.00038   -0.01105
 29 Pd    0.00801   -0.00949   -0.02711
 30 Au    0.01779   -0.00473   -0.01390
 31 Pd    0.00288   -0.02243   -0.00234
 32 Au   -0.00315   -0.00632    0.00254
 33 Pd    0.00436   -0.01588    0.00338
 34 Au    0.02607    0.00148   -0.02070
 35 Pd   -0.00503   -0.00393   -0.00234
 36 Au   -0.00490   -0.01056   -0.00140
 37 Pd    0.00430   -0.01592    0.01098
 38 Pd    0.01226   -0.02390    0.01373
 39 Pd    0.01209   -0.01811   -0.00897
 40 Pd    0.01556    0.01931   -0.00372
 41 Pd    0.00576    0.01176   -0.00287
 42 Pd    0.00092    0.02070   -0.00332
 43 Pd   -0.00539    0.00486    0.00052
 44 Pd    0.00970    0.00871    0.01492
 45 Au    0.00257   -0.01775    0.01230
 46 Pd    0.00846    0.00111    0.03329

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.439    34.439   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    162.538   162.538   1.1% |
Hamiltonian:                                23.332     0.114   0.0% |
 Atomic:                                     2.768     1.683   0.0% |
  XC Correction:                             1.085     1.085   0.0% |
 Calculate atomic Hamiltonians:             14.532    14.532   0.1% |
 Communicate:                                0.025     0.025   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.067     0.067   0.0% |
 XC 3D grid:                                 5.823     5.823   0.0% |
LCAO initialization:                       140.044     0.406   0.0% |
 LCAO eigensolver:                           7.824     0.002   0.0% |
  Calculate projections:                     0.075     0.075   0.0% |
  DenseAtomicCorrection:                     0.079     0.079   0.0% |
  Distribute overlap matrix:                 0.081     0.081   0.0% |
  Orbital Layouts:                           0.506     0.506   0.0% |
  Potential matrix:                          7.038     7.038   0.0% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                             130.014   130.014   0.9% |
 Set positions (LCAO WFS):                   1.800     0.399   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.953     0.953   0.0% |
  ST tci:                                    0.358     0.358   0.0% |
  mktci:                                     0.087     0.087   0.0% |
PWDescriptor:                                0.776     0.776   0.0% |
Redistribute:                                0.050     0.050   0.0% |
SCF-cycle:                               14010.427   199.410   1.4% ||
 Davidson:                               12239.373  2369.595  16.4% |------|
  Apply H:                                1085.657  1066.633   7.4% |--|
   HMM T:                                   19.024    19.024   0.1% |
  Subspace diag:                          2079.623     0.047   0.0% |
   calc_h_matrix:                         1505.012   348.936   2.4% ||
    Apply H:                              1156.076  1132.665   7.8% |--|
     HMM T:                                 23.411    23.411   0.2% |
   diagonalize:                             28.551    28.551   0.2% |
   rotate_psi:                             546.012   546.012   3.8% |-|
  calc. matrices:                         4462.371  2226.942  15.4% |-----|
   Apply H:                               2235.429  2194.389  15.2% |-----|
    HMM T:                                  41.040    41.040   0.3% |
  diagonalize:                            1165.149  1165.149   8.1% |--|
  rotate_psi:                             1076.978  1076.978   7.5% |--|
 Density:                                  964.279     0.009   0.0% |
  Atomic density matrices:                   2.075     2.075   0.0% |
  Mix:                                     353.410   353.410   2.4% ||
  Multipole moments:                         0.169     0.169   0.0% |
  Pseudo density:                          608.615   608.606   4.2% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              565.108     2.872   0.0% |
  Atomic:                                   87.862    62.949   0.4% |
   XC Correction:                           24.913    24.913   0.2% |
  Calculate atomic Hamiltonians:           334.703   334.703   2.3% ||
  Communicate:                               0.631     0.631   0.0% |
  Poisson:                                   1.759     1.759   0.0% |
  XC 3D grid:                              137.281   137.281   1.0% |
 Orthonormalize:                            42.258     0.003   0.0% |
  calc_s_matrix:                             7.184     7.184   0.0% |
  inverse-cholesky:                          0.599     0.599   0.0% |
  projections:                              22.928    22.928   0.2% |
  rotate_psi_s:                             11.543    11.543   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      58.190    58.190   0.4% |
-------------------------------------------------------------------
Total:                                             14429.800 100.0%

Memory usage: 1.28 GiB
Date: Wed Mar 22 19:47:25 2023
