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

User:   lacmarco@node492.cluster
Date:   Wed Mar 22 20:59:47 2023
Arch:   x86_64
Pid:    19821
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: 222.13 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Pd        
                   Pd             Au              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
          Pd             Pd             Au        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Au             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 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Au     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 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 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 Au     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 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:03:34  -174.218738
iter:   2 21:04:56  -162.610545  -1.30  -1.20
iter:   3 21:06:18  -163.208531  -1.51  -1.27
iter:   4 21:07:41  -177.671207  -1.00  -1.28
iter:   5 21:09:04  -154.007189  -0.70  -1.28
iter:   6 21:10:25  -142.741904  -1.68  -1.67
iter:   7 21:11:47  -137.227278  -1.77  -1.77
iter:   8 21:13:10  -136.556862  -2.39  -1.81
iter:   9 21:14:31  -136.256713  -2.13  -1.90
iter:  10 21:15:53  -134.735477  -2.50  -1.98
iter:  11 21:17:14  -134.546500  -2.96  -2.13
iter:  12 21:18:39  -134.423758c -3.06  -2.17
iter:  13 21:20:02  -134.325623c -3.04  -2.23
iter:  14 21:21:26  -134.303936c -3.13  -2.31
iter:  15 21:22:52  -134.286168c -3.44  -2.33
iter:  16 21:24:20  -134.323323c -3.66  -2.42
iter:  17 21:25:47  -134.195109c -3.69  -2.38
iter:  18 21:27:13  -134.182177c -3.78  -2.57
iter:  19 21:28:41  -134.179578c -3.85  -2.69
iter:  20 21:30:08  -134.183424c -4.19  -2.80
iter:  21 21:31:35  -134.170649c -4.32  -2.83
iter:  22 21:33:05  -134.186454c -4.25  -2.98
iter:  23 21:34:35  -134.168201c -4.68  -2.91
iter:  24 21:36:06  -134.161062c -4.77  -3.09
iter:  25 21:37:37  -134.159819c -4.96  -3.25
iter:  26 21:39:06  -134.159527c -4.94  -3.38
iter:  27 21:40:38  -134.158375c -5.38  -3.48
iter:  28 21:42:07  -134.157669c -5.35  -3.57
iter:  29 21:43:37  -134.163368c -5.45  -3.65
iter:  30 21:45:05  -134.157125c -5.53  -3.38
iter:  31 21:46:37  -134.156882c -6.13  -3.96
iter:  32 21:48:07  -134.156870c -6.50  -4.12c
iter:  33 21:49:39  -134.156776c -6.29  -4.28c
iter:  34 21:51:10  -134.156861c -7.30  -4.39c
iter:  35 21:52:43  -134.156827c -7.07  -4.49c
iter:  36 21:54:14  -134.156920c -7.64c -4.53c

Converged after 36 iterations.

Dipole moment: (-156.260948, 1.527092, 0.093236) |e|*Ang

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

Kinetic:       -225.104323
Potential:      +27.682591
External:        +0.000000
XC:             +67.923316
Entropy (-ST):   -2.595614
Local:           -3.360697
--------------------------
Free energy:   -135.454727
Extrapolated:  -134.156920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47146    1.45669
  0   350     -0.44268    1.33570
  0   351     -0.43368    1.29518
  0   352     -0.41554    1.21033

  1   349     -0.43067    1.28136
  1   350     -0.39922    1.13114
  1   351     -0.38521    1.06179
  1   352     -0.36400    0.95585


Fermi level: -0.37284

No gap

Forces in eV/Ang:
  0 Pd    0.03942   -0.07101    0.27441
  1 Au    0.03216   -0.20926   -0.19139
  2 Pd    0.09468   -0.10139   -0.02675
  3 Pd    0.21699   -0.20069    0.16717
  4 Au   -0.17511    0.25149   -0.71100
  5 Pd   -0.28766   -0.01744   -0.42064
  6 Pd    0.05332   -0.02470    0.11231
  7 Pd    0.04751   -0.23658   -0.12669
  8 Pd   -0.05384   -0.19746    0.07674
  9 Pd    0.17537   -0.13343   -0.05864
 10 Au   -0.32597   -0.06056    0.14954
 11 Pd   -0.16487    0.03925    0.05612
 12 Au    0.31291    0.08695   -0.14150
 13 Pd   -0.03957   -0.31920   -0.04441
 14 Pd    0.07922    0.16831   -0.08637
 15 Pd   -0.13646    0.14234    0.08785
 16 Pd   -0.10159   -0.02755    0.04223
 17 Pd    0.06259    0.45618    0.31724
 18 Au    0.10801   -0.13662    0.73984
 19 Pd    0.25337    0.15605    0.15709
 20 Pd    0.07210    0.00574    0.03459
 21 Pd   -0.15084    0.06708   -0.15682
 22 Pd   -0.10805    0.00074   -0.27599
 23 Au   -0.21035    0.04656   -0.02726
 24 Au    0.05703    0.02584   -0.28311
 25 Pd    0.09551    0.01324    0.14711
 26 Pd    0.08261   -0.11691    0.19778
 27 Pd    0.02727    0.08532   -0.01705
 28 Pd   -0.24843    0.25029   -0.28768
 29 Pd   -0.22073    0.29876   -0.21120
 30 Au    0.10820    0.20378   -0.13531
 31 Au   -0.10654   -0.00318    0.11705
 32 Pd    0.20390   -0.06681    0.10631
 33 Pd    0.12244    0.04673    0.21415
 34 Pd   -0.16495    0.00176   -0.01398
 35 Pd    0.09893    0.38337    0.24375
 36 Pd    0.08503   -0.07442    0.15466
 37 Pd    0.02906    0.05097    0.11011
 38 Pd    0.01852   -0.01417    0.06841
 39 Pd   -0.05466   -0.22449   -0.12564
 40 Pd   -0.12090   -0.21274    0.26083
 41 Au    0.03126   -0.06418    0.12869
 42 Pd    0.00652   -0.17879    0.23707
 43 Pd    0.12953   -0.24289    0.26085
 44 Pd    0.00190    0.12623   -0.32575
 45 Pd    0.04504   -0.16860   -0.25568
 46 Pd   -0.01795    0.19297   -0.47769

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284828   -0.007101   10.027441    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.079288    2.177719    9.980861    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597575    4.020710   10.816712    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.814619    1.812135   10.836104    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.263375    3.689557   11.567673    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456933    1.464019   11.596709    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.978997    3.295497   12.469391    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.183230    1.075665   12.445491    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685130    2.911781   13.285220    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912865    0.719538   13.271683    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.350696    2.559030   14.111887    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571620    0.370365   14.102545    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.107363    2.207340   14.902170    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276929   -0.031920   14.911879    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800843    1.849036   15.727069    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574461    4.045083   15.744491    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.475541    1.463009   16.559316    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287145    3.710027   16.586817    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.189280    1.085661   17.448464    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999002    3.313572   17.390188    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902538    0.733455   18.197326    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675430    2.938235   18.178184    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577302    0.366515   18.985654    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.362257    2.569742   19.010527    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.876962    4.399874    9.971689    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675996    6.597259   10.014711    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186740    8.416448   10.839165    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386019    6.238026   10.817682    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.846415    8.086728   11.610005    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053999    5.892929   11.617653    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.574857    7.715636   12.444629    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.758197    5.496295   12.469865    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.301276    7.322135   13.288178    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497944    5.134844   13.298961    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.957170    6.962551   14.095535    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188372    4.802068   14.121308    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674947    6.588493   14.931786    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874164    4.402387   14.927330    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385145    6.228077   15.742547    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173013    8.405690   15.723142    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.063982    5.841780   16.581176    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.874384    8.055280   16.567962    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769504    5.478733   17.398187    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576991    7.670969   17.400565    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485890    5.142794   18.161291    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285390    7.311957   18.168298    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.971870    6.981673   18.965484    ( 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 21:56:29  -141.599149  -1.45
iter:   2 21:58:00  -173.791906  -1.25  -1.82
iter:   3 21:59:32  -138.189338  -1.85  -1.47
iter:   4 22:01:06  -134.931655  -2.29  -2.04
iter:   5 22:02:40  -134.633797  -2.97  -2.40
iter:   6 22:04:14  -134.517167  -3.03  -2.54
iter:   7 22:05:48  -134.498240c -3.79  -2.72
iter:   8 22:07:23  -134.514213c -3.74  -2.77
iter:   9 22:08:55  -134.474031c -4.09  -2.76
iter:  10 22:10:28  -134.464768c -4.47  -2.95
iter:  11 22:12:02  -134.462959c -4.83  -3.07
iter:  12 22:13:36  -134.460672c -4.67  -3.15
iter:  13 22:15:09  -134.459213c -4.89  -3.23
iter:  14 22:16:43  -134.461232c -5.16  -3.40
iter:  15 22:18:17  -134.460273c -5.38  -3.31
iter:  16 22:19:51  -134.458734c -5.62  -3.46
iter:  17 22:21:25  -134.458323c -5.42  -3.55
iter:  18 22:22:59  -134.458098c -5.74  -3.70
iter:  19 22:24:33  -134.458090c -6.00  -3.81
iter:  20 22:26:06  -134.457950c -6.42  -3.96
iter:  21 22:27:39  -134.458350c -6.21  -3.93
iter:  22 22:29:13  -134.457964c -6.64  -4.02c
iter:  23 22:30:48  -134.458020c -6.77  -4.18c
iter:  24 22:32:22  -134.458051c -7.04  -4.28c
iter:  25 22:33:56  -134.458133c -7.28  -4.32c
iter:  26 22:35:31  -134.458038c -7.40  -4.36c
iter:  27 22:37:05  -134.458195c -7.29  -4.42c
iter:  28 22:38:41  -134.458123c -7.47c -4.51c

Converged after 28 iterations.

Dipole moment: (-157.014953, 3.310579, 0.091784) |e|*Ang

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

Kinetic:       -231.422214
Potential:      +32.888813
External:        +0.000000
XC:             +68.729048
Entropy (-ST):   -2.585885
Local:           -3.360828
--------------------------
Free energy:   -135.751066
Extrapolated:  -134.458123

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47868    1.45834
  0   350     -0.44112    1.29806
  0   351     -0.43678    1.27816
  0   352     -0.42175    1.20749

  1   349     -0.43535    1.27156
  1   350     -0.41036    1.15239
  1   351     -0.38710    1.03729
  1   352     -0.36974    0.95053


Fermi level: -0.37964

No gap

Forces in eV/Ang:
  0 Pd    0.04974   -0.02664    0.05644
  1 Au    0.13233   -0.11958   -0.04112
  2 Pd   -0.07662    0.00283    0.02927
  3 Pd   -0.00964    0.01258    0.00868
  4 Au    0.03935   -0.01741   -0.22600
  5 Pd   -0.03974    0.03035   -0.20767
  6 Pd   -0.10351    0.05837   -0.14198
  7 Pd   -0.03069    0.13035    0.02871
  8 Pd   -0.03216    0.01383   -0.00152
  9 Pd    0.03268   -0.06554    0.02645
 10 Au    0.16485    0.00218   -0.04316
 11 Pd   -0.04063   -0.13821   -0.00529
 12 Au   -0.17064   -0.05168    0.12819
 13 Pd    0.02792    0.00584    0.11803
 14 Pd    0.00987   -0.01577   -0.00079
 15 Pd   -0.03866    0.05313    0.01587
 16 Pd    0.11915   -0.02879    0.02676
 17 Pd    0.13135   -0.00744    0.13901
 18 Au    0.04899    0.06046    0.23657
 19 Pd    0.04885   -0.00763    0.09541
 20 Pd    0.01495    0.04870   -0.05779
 21 Pd   -0.05311    0.03363   -0.05114
 22 Pd   -0.03261    0.04967   -0.13466
 23 Au   -0.21349    0.07179   -0.02293
 24 Au    0.03462   -0.05191   -0.03943
 25 Pd    0.04183   -0.02153    0.14232
 26 Pd    0.01859   -0.01342    0.04399
 27 Pd   -0.03374    0.08222   -0.00411
 28 Pd   -0.01079   -0.00760   -0.16558
 29 Pd   -0.01779    0.03648   -0.15453
 30 Au   -0.13834   -0.00786    0.08291
 31 Au   -0.04014    0.06485    0.00004
 32 Pd    0.00746   -0.02295    0.04339
 33 Pd    0.05423    0.01677    0.04711
 34 Pd    0.06681   -0.00085    0.03061
 35 Pd    0.00634   -0.02339   -0.00224
 36 Pd   -0.02597    0.01862    0.05268
 37 Pd    0.02296    0.12357    0.07931
 38 Pd   -0.01159    0.01323   -0.02960
 39 Pd   -0.02285    0.01182   -0.00310
 40 Pd    0.03102   -0.10052    0.16630
 41 Au    0.02591   -0.08889   -0.16776
 42 Pd   -0.01232   -0.03776    0.17844
 43 Pd    0.03355   -0.06992    0.15588
 44 Pd   -0.02083    0.02748   -0.09999
 45 Pd    0.05788   -0.12807   -0.11824
 46 Pd   -0.04461    0.08309   -0.22966

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291900   -0.012033   10.040734    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.096436    2.158091    9.971373    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590244    4.018735   10.819728    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818401    1.809092   10.841014    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.264238    3.693167   11.523341    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445408    1.467382   11.561310    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967384    3.302168   12.454361    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.180513    1.086403   12.446146    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679907    2.908967   13.286791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920939    0.708350   13.273618    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.363661    2.557912   14.109964    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562800    0.354126   14.103176    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.093380    2.202927   14.914821    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279484   -0.038516   14.925496    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803884    1.850941   15.724990    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566537    4.054936   15.748474    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487986    1.458807   16.563603    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304869    3.719567   16.611331    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.197833    1.090025   17.494767    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010871    3.316206   17.405622    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906045    0.739626   18.190953    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665384    2.943944   18.168246    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570780    0.372691   18.962625    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.330960    2.579711   19.007058    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.882563    4.394030    9.960307    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683373    6.594892   10.035733    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190941    8.412102   10.849156    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382461    6.250179   10.816782    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.839379    8.091526   11.582874    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046731    5.904305   11.593648    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.560184    7.719334   12.451808    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.750777    5.504264   12.472555    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.306877    7.317757   13.295997    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.507478    5.137995   13.309715    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.961672    6.962487   14.099010    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191428    4.807960   14.126621    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673677    6.589096   14.941865    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877678    4.418879   14.939690    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384133    6.229393   15.740446    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168925    8.402007   15.719876    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.065055    5.824436   16.607780    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.878315    8.042786   16.550110    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768126    5.469951   17.425751    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584122    7.656727   17.425877    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483350    5.149097   18.141421    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.293600    7.292209   18.147772    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.965926    6.996402   18.926050    ( 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 22:40:58  -138.519927  -1.90
iter:   2 22:42:35  -163.869717  -1.43  -1.95
iter:   3 22:44:11  -137.169604  -2.01  -1.55
iter:   4 22:45:47  -134.825763  -2.54  -2.16
iter:   5 22:47:21  -134.615266  -3.21  -2.59
iter:   6 22:48:55  -134.603745c -3.67  -2.79
iter:   7 22:50:29  -134.574646c -4.16  -2.84
iter:   8 22:52:03  -134.561351c -4.51  -2.96
iter:   9 22:53:37  -134.557581c -4.36  -3.11
iter:  10 22:55:11  -134.556104c -4.85  -3.26
iter:  11 22:56:45  -134.555157c -5.31  -3.35
iter:  12 22:58:19  -134.554195c -5.06  -3.44
iter:  13 22:59:53  -134.561343c -5.27  -3.57
iter:  14 23:01:27  -134.554111c -5.35  -3.34
iter:  15 23:03:01  -134.553718c -6.07  -3.60
iter:  16 23:04:35  -134.553556c -6.02  -3.74
iter:  17 23:06:08  -134.553409c -6.17  -3.82
iter:  18 23:07:42  -134.553316c -6.32  -4.03c
iter:  19 23:09:17  -134.553999c -6.21  -4.17c
iter:  20 23:10:52  -134.553343c -6.75  -3.95
iter:  21 23:12:27  -134.553434c -7.11  -4.27c
iter:  22 23:14:03  -134.553486c -7.06  -4.43c
iter:  23 23:15:38  -134.553515c -7.49c -4.57c

Converged after 23 iterations.

Dipole moment: (-156.521172, 3.733524, 0.088869) |e|*Ang

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

Kinetic:       -232.070443
Potential:      +33.270667
External:        +0.000000
XC:             +68.905632
Entropy (-ST):   -2.571868
Local:           -3.373437
--------------------------
Free energy:   -135.839449
Extrapolated:  -134.553515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48494    1.45557
  0   350     -0.44689    1.29265
  0   351     -0.44169    1.26868
  0   352     -0.42878    1.20782

  1   349     -0.43821    1.25247
  1   350     -0.42007    1.16579
  1   351     -0.38936    1.01382
  1   352     -0.37677    0.95087


Fermi level: -0.38660

No gap

Forces in eV/Ang:
  0 Pd    0.03393   -0.00638    0.01416
  1 Au    0.10761   -0.08409   -0.04038
  2 Pd   -0.05141    0.04249    0.05737
  3 Pd   -0.06436    0.04973   -0.02759
  4 Au    0.01537   -0.02238   -0.09048
  5 Pd    0.05086    0.01986   -0.04264
  6 Pd   -0.07110    0.04433   -0.00987
  7 Pd   -0.04020    0.07576    0.05387
  8 Pd    0.02239    0.04648    0.01941
  9 Pd   -0.06610    0.04251    0.04723
 10 Au    0.01584    0.01445   -0.07059
 11 Pd    0.07546    0.02729   -0.06159
 12 Au   -0.01473    0.00921    0.09852
 13 Pd   -0.00038    0.05401    0.10507
 14 Pd   -0.02334   -0.03141   -0.01780
 15 Pd    0.06052   -0.05698   -0.05129
 16 Pd    0.10648   -0.00634   -0.07702
 17 Pd    0.04654   -0.09787    0.04081
 18 Au   -0.00073    0.02634    0.12429
 19 Pd   -0.01970   -0.05702    0.04536
 20 Pd    0.01168    0.02591   -0.07864
 21 Pd   -0.01092    0.00416   -0.00594
 22 Pd   -0.03467    0.02039   -0.07077
 23 Au   -0.14661    0.07966    0.02700
 24 Au    0.02382   -0.03245    0.00545
 25 Pd    0.01096   -0.02695    0.04501
 26 Pd   -0.02413    0.02838    0.00491
 27 Pd   -0.03826    0.02166    0.03921
 28 Pd    0.03916   -0.05237   -0.09036
 29 Pd    0.03698   -0.04866   -0.06944
 30 Au   -0.03517    0.03872    0.14071
 31 Au   -0.04152   -0.01469    0.01009
 32 Pd   -0.06260    0.02410   -0.01494
 33 Pd    0.00644   -0.03875   -0.05193
 34 Pd    0.00321   -0.05303   -0.02857
 35 Pd    0.03085   -0.09189   -0.05021
 36 Pd    0.02751   -0.00620    0.03345
 37 Pd   -0.05051   -0.01366    0.01994
 38 Pd    0.01410   -0.02292   -0.05567
 39 Pd    0.01124    0.05212    0.04893
 40 Pd    0.03902   -0.05785   -0.00480
 41 Au    0.03289   -0.00516   -0.12340
 42 Pd    0.00620    0.03876    0.12126
 43 Pd   -0.01095    0.03935    0.07842
 44 Pd   -0.01332   -0.02451    0.02215
 45 Pd    0.01575   -0.03551   -0.02082
 46 Pd   -0.02322    0.05479   -0.01984

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299505   -0.015424   10.050459    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.117683    2.137189    9.960201    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581724    4.022857   10.828508    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813193    1.812673   10.840768    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.264551    3.694265   11.487284    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445301    1.471083   11.538512    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954166    3.310327   12.449409    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174516    1.097749   12.452432    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680703    2.912203   13.290993    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916382    0.709060   13.280217    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.366164    2.558849   14.101176    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.568565    0.353141   14.095354    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.090540    2.203847   14.931178    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279784   -0.036947   14.944288    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802549    1.849182   15.720731    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570830    4.051848   15.743598    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505893    1.456194   16.554627    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318036    3.714435   16.629033    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.201858    1.093511   17.536608    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015081    3.310913   17.419028    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909732    0.745387   18.178158    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.658696    2.947227   18.162224    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562411    0.377612   18.941675    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.297369    2.594825   19.009407    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.888470    4.387838    9.953876    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688514    6.590463   10.050801    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.189916    8.413260   10.855551    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376213    6.258276   10.821825    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.839569    8.088755   11.557663    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046875    5.904811   11.573360    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.551718    7.728523   12.472416    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.741163    5.504760   12.476298    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.302355    7.318913   13.297750    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.513016    5.134118   13.308517    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.961583    6.954984   14.095936    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.198008    4.801585   14.124244    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678194    6.587505   14.951800    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872039    4.422981   14.947916    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386023    6.226408   15.732718    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168505    8.405425   15.724189    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.069448    5.807953   16.619024    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.884641    8.037170   16.528368    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768631    5.470364   17.454857    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586499    7.654648   17.448473    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.480656    5.149243   18.134047    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.299074    7.278640   18.134960    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.960471    7.011351   18.904454    ( 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 23:17:51  -135.315708  -2.24
iter:   2 23:19:23  -139.709410  -2.24  -2.31
iter:   3 23:20:56  -135.032491  -2.62  -1.94
iter:   4 23:22:28  -134.626413  -3.36  -2.48
iter:   5 23:23:58  -134.617917  -3.87  -3.01
iter:   6 23:25:30  -134.606946c -4.45  -3.03
iter:   7 23:27:05  -134.604149c -4.70  -3.22
iter:   8 23:28:39  -134.603290c -4.81  -3.33
iter:   9 23:30:13  -134.602176c -5.11  -3.44
iter:  10 23:31:48  -134.604058c -5.30  -3.55
iter:  11 23:33:23  -134.601764c -5.54  -3.54
iter:  12 23:34:58  -134.601691c -5.62  -3.73
iter:  13 23:36:33  -134.601712c -6.17  -3.80
iter:  14 23:38:08  -134.601560c -6.26  -3.94
iter:  15 23:39:43  -134.601439c -6.30  -4.03c
iter:  16 23:41:18  -134.601590c -6.41  -4.14c
iter:  17 23:42:54  -134.601405c -6.88  -4.28c
iter:  18 23:44:29  -134.601424c -7.19  -4.36c
iter:  19 23:46:04  -134.601512c -7.19  -4.44c
iter:  20 23:47:39  -134.601472c -7.33  -4.48c
iter:  21 23:49:15  -134.601479c -7.56c -4.63c

Converged after 21 iterations.

Dipole moment: (-155.746056, 3.957543, 0.086699) |e|*Ang

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

Kinetic:       -232.803608
Potential:      +33.792592
External:        +0.000000
XC:             +69.042315
Entropy (-ST):   -2.560042
Local:           -3.352757
--------------------------
Free energy:   -135.881500
Extrapolated:  -134.601479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49275    1.45707
  0   350     -0.45582    1.29951
  0   351     -0.44745    1.26095
  0   352     -0.43485    1.20134

  1   349     -0.44382    1.24395
  1   350     -0.42959    1.17598
  1   351     -0.39340    0.99686
  1   352     -0.38410    0.95038


Fermi level: -0.39403

No gap

Forces in eV/Ang:
  0 Pd   -0.00076   -0.00364    0.01315
  1 Au    0.03227   -0.01826   -0.02133
  2 Pd   -0.01318    0.02402    0.03998
  3 Pd   -0.01339    0.02590    0.01462
  4 Au    0.02205   -0.03228   -0.03838
  5 Pd    0.03564    0.01159    0.00934
  6 Pd   -0.02863   -0.00350    0.01859
  7 Pd   -0.01240    0.04494    0.03613
  8 Pd   -0.01887    0.02618   -0.00844
  9 Pd   -0.03389    0.04155    0.00547
 10 Au    0.03010    0.02804   -0.06887
 11 Pd    0.01026    0.06567   -0.07080
 12 Au   -0.01359    0.00014    0.05365
 13 Pd    0.03502    0.05619    0.08029
 14 Pd    0.02990   -0.01971   -0.01746
 15 Pd    0.03950   -0.05566   -0.02346
 16 Pd    0.03646    0.01491   -0.04149
 17 Pd   -0.01497   -0.08907   -0.01754
 18 Au   -0.05010    0.00440    0.07272
 19 Pd   -0.03056   -0.03479    0.03648
 20 Pd    0.01044   -0.00285   -0.05406
 21 Pd   -0.00274   -0.01017   -0.02001
 22 Pd   -0.02205    0.01309   -0.03679
 23 Au   -0.06090    0.03240    0.04960
 24 Au   -0.00066   -0.01255    0.01144
 25 Pd    0.00674    0.00000    0.01036
 26 Pd   -0.01381    0.00226    0.01278
 27 Pd   -0.02095   -0.00714    0.05314
 28 Pd    0.02408   -0.01173   -0.00903
 29 Pd    0.01261   -0.04557   -0.02294
 30 Au    0.01567   -0.00208    0.04812
 31 Au    0.00041   -0.01708    0.02801
 32 Pd   -0.03312    0.01987   -0.01434
 33 Pd   -0.01296   -0.01542   -0.07626
 34 Pd   -0.03752    0.00011   -0.05955
 35 Pd   -0.02224   -0.06404   -0.06564
 36 Pd    0.03390   -0.05232    0.01731
 37 Pd    0.01080   -0.04868    0.02671
 38 Pd    0.03873   -0.04430   -0.03077
 39 Pd    0.00911    0.01048    0.02994
 40 Pd    0.02879   -0.00158   -0.07833
 41 Au    0.01995    0.02533   -0.05683
 42 Pd    0.01355    0.04167    0.02331
 43 Pd   -0.00984    0.05703    0.02154
 44 Pd   -0.00307   -0.01148    0.03584
 45 Pd   -0.01971    0.01133    0.02247
 46 Pd   -0.00584    0.04234    0.06379

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.302850   -0.017990   10.058345    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.131509    2.124539    9.951571    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576460    4.026981   10.837439    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811059    1.816397   10.844280    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267466    3.691203   11.461500    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447765    1.474365   11.526199    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944390    3.313125   12.448793    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170660    1.108640   12.459330    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677067    2.915917   13.291461    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911884    0.713258   13.283040    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.372304    2.562943   14.088510    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569776    0.360299   14.082746    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.086579    2.203746   14.945472    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285405   -0.030237   14.963795    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807433    1.846619   15.716234    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576260    4.044661   15.739612    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518156    1.456918   16.546629    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.322623    3.702712   16.636539    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.197228    1.095380   17.569645    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014495    3.305132   17.431405    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913184    0.747621   18.165445    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.654214    2.947793   18.155330    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555253    0.381987   18.925441    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.272784    2.605812   19.016899    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.891170    4.383328    9.950913    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692528    6.588858   10.060578    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188508    8.412823   10.861619    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.370791    6.261777   10.831072    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.841233    8.087856   11.543684    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046863    5.900984   11.559479    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.549691    7.732181   12.486254    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.736888    5.503588   12.482442    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297691    7.321300   13.297724    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.514620    5.131348   13.299176    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.956033    6.952833   14.086590    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.197401    4.792428   14.115403    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684703    6.579000   14.959430    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872702    4.419643   14.956669    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392302    6.219038   15.725770    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168907    8.406594   15.728966    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.074782    5.799438   16.615648    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.890205    8.037145   16.511171    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770619    5.474714   17.471995    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587304    7.659491   17.463195    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479019    5.149013   18.132982    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.299154    7.272686   18.130462    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.957008    7.025070   18.899835    ( 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 23:51:30  -134.813516  -2.48
iter:   2 23:53:03  -134.787712  -3.03  -2.61
iter:   3 23:54:36  -134.892684c -3.45  -2.70
iter:   4 23:56:07  -134.634029c -3.87  -2.50
iter:   5 23:57:39  -134.626031c -4.58  -3.14
iter:   6 23:59:11  -134.624468c -4.71  -3.29
iter:   7 00:00:43  -134.623376c -4.92  -3.39
iter:   8 00:02:15  -134.623321c -5.14  -3.52
iter:   9 00:03:47  -134.623190c -5.52  -3.65
iter:  10 00:05:18  -134.625794c -5.42  -3.66
iter:  11 00:06:50  -134.622825c -5.75  -3.55
iter:  12 00:08:22  -134.622922c -5.98  -3.84
iter:  13 00:09:54  -134.622851c -6.36  -3.97
iter:  14 00:11:26  -134.622836c -6.41  -4.04c
iter:  15 00:12:58  -134.622631c -6.41  -4.16c
iter:  16 00:14:29  -134.622914c -6.71  -4.25c
iter:  17 00:16:01  -134.622623c -6.99  -4.23c
iter:  18 00:17:32  -134.622678c -7.22  -4.43c
iter:  19 00:19:04  -134.622662c -7.37  -4.56c
iter:  20 00:20:35  -134.622669c -7.57c -4.61c

Converged after 20 iterations.

Dipole moment: (-155.537214, 3.976222, 0.084133) |e|*Ang

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

Kinetic:       -233.214310
Potential:      +34.086592
External:        +0.000000
XC:             +69.128429
Entropy (-ST):   -2.553523
Local:           -3.346618
--------------------------
Free energy:   -135.899430
Extrapolated:  -134.622669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49836    1.45936
  0   350     -0.46158    1.30283
  0   351     -0.45140    1.25591
  0   352     -0.43912    1.19771

  1   349     -0.44909    1.24508
  1   350     -0.43643    1.18471
  1   351     -0.39739    0.99170
  1   352     -0.38849    0.94723


Fermi level: -0.39906

No gap

Forces in eV/Ang:
  0 Pd   -0.00985    0.00230    0.01540
  1 Au   -0.01058    0.00686   -0.00751
  2 Pd    0.00360    0.00306    0.00666
  3 Pd    0.01442    0.00515    0.02520
  4 Au    0.01487   -0.02286   -0.02362
  5 Pd    0.01546   -0.00174    0.02503
  6 Pd    0.00553   -0.02122    0.02496
  7 Pd    0.01735   -0.00758    0.00245
  8 Pd   -0.01202    0.01108   -0.00932
  9 Pd   -0.02744    0.02723   -0.00250
 10 Au   -0.01807    0.02006   -0.03903
 11 Pd    0.00791    0.03752   -0.04219
 12 Au    0.03315   -0.00751    0.03294
 13 Pd    0.01415    0.00428    0.02449
 14 Pd    0.01667   -0.00591   -0.01752
 15 Pd    0.03956   -0.02908   -0.01080
 16 Pd   -0.00353    0.02940   -0.01713
 17 Pd   -0.04131   -0.03647   -0.02347
 18 Au   -0.04311   -0.00325    0.04814
 19 Pd   -0.02699   -0.00331    0.01837
 20 Pd   -0.01269   -0.01574   -0.03008
 21 Pd   -0.01008   -0.00067   -0.02384
 22 Pd   -0.00794    0.01109   -0.00613
 23 Au   -0.00427   -0.00130    0.05305
 24 Au   -0.00408    0.00547    0.02082
 25 Pd   -0.00495    0.00709   -0.00118
 26 Pd   -0.00421   -0.00979    0.02005
 27 Pd    0.00364   -0.01883    0.02726
 28 Pd    0.01265    0.00215    0.03009
 29 Pd    0.00630   -0.02655    0.00079
 30 Au    0.02417    0.00579    0.02530
 31 Au   -0.00544   -0.00199    0.01847
 32 Pd   -0.00670    0.01812    0.00765
 33 Pd   -0.01172   -0.01074   -0.03516
 34 Pd   -0.02550    0.01237   -0.04517
 35 Pd   -0.01516   -0.01775   -0.05123
 36 Pd    0.02992   -0.01885    0.00243
 37 Pd    0.01116   -0.04186    0.01677
 38 Pd    0.02430   -0.04042   -0.00165
 39 Pd    0.00323   -0.00776    0.00950
 40 Pd    0.01602    0.02891   -0.06892
 41 Au    0.00937    0.00029   -0.01718
 42 Pd   -0.00130    0.03314   -0.02504
 43 Pd   -0.00466    0.02468   -0.01607
 44 Pd    0.00502    0.01126    0.00823
 45 Pd   -0.01610    0.01711    0.02290
 46 Pd    0.00152    0.02323    0.03643

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303270   -0.018780   10.063843    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.136269    2.119677    9.947042    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574320    4.028860   10.841649    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812103    1.818533   10.848914    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270766    3.686961   11.446766    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450400    1.475487   11.523299    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940804    3.311845   12.450777    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171507    1.112277   12.462203    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674207    2.918913   13.290537    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906514    0.717914   13.284168    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.372711    2.567050   14.078430    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571469    0.366465   14.072611    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.088881    2.202262   14.956387    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289152   -0.027703   14.974859    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.811066    1.844797   15.712147    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583585    4.038680   15.736699    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523202    1.461018   16.541514    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319802    3.693799   16.637511    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.190394    1.096168   17.590409    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011050    3.302656   17.439107    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912581    0.746725   18.156235    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.650622    2.948379   18.149170    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551325    0.385544   18.917650    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.261456    2.610228   19.026674    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.892016    4.382066    9.952447    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693551    6.588952   10.065248    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187576    8.411275   10.866980    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.369170    6.261190   10.837828    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843501    8.087605   11.541219    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.047707    5.896371   11.553190    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.550927    7.734663   12.495937    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.733874    5.503559   12.487019    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295166    7.324518   13.299335    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.514169    5.128848   13.291866    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.951415    6.953470   14.077533    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.195611    4.786711   14.105327    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.690941    6.574114   14.962944    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874202    4.413920   14.962660    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.397541    6.211047   15.722880    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169279    8.406162   15.731939    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.079137    5.799421   16.606823    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.893732    8.035994   16.501098    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770863    5.480488   17.476445    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587262    7.663666   17.467626    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478959    5.150839   18.132558    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.297711    7.271578   18.130735    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.955547    7.033859   18.900473    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:22:48  -134.799552  -2.85
iter:   2 00:24:20  -137.156871  -2.77  -2.61
iter:   3 00:25:48  -134.652102  -3.15  -2.07
iter:   4 00:27:25  -134.633538  -4.04  -3.06
iter:   5 00:28:57  -134.630702c -4.91  -3.27
iter:   6 00:30:29  -134.630102c -5.12  -3.43
iter:   7 00:32:01  -134.629434c -5.19  -3.48
iter:   8 00:33:32  -134.629355c -5.48  -3.69
iter:   9 00:35:03  -134.630586c -5.76  -3.81
iter:  10 00:36:36  -134.629311c -5.92  -3.72
iter:  11 00:38:09  -134.629438c -6.04  -4.02c
iter:  12 00:39:41  -134.629321c -6.49  -4.09c
iter:  13 00:41:13  -134.629220c -6.62  -4.19c
iter:  14 00:42:46  -134.629091c -6.84  -4.29c
iter:  15 00:44:19  -134.629176c -7.13  -4.48c
iter:  16 00:45:51  -134.628994c -7.06  -4.42c
iter:  17 00:47:23  -134.629083c -7.59c -4.48c

Converged after 17 iterations.

Dipole moment: (-155.529983, 4.013917, 0.082531) |e|*Ang

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

Kinetic:       -233.381121
Potential:      +34.213868
External:        +0.000000
XC:             +69.151469
Entropy (-ST):   -2.551451
Local:           -3.337575
--------------------------
Free energy:   -135.904809
Extrapolated:  -134.629083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50092    1.46167
  0   350     -0.46362    1.30312
  0   351     -0.45284    1.25343
  0   352     -0.44115    1.19797

  1   349     -0.45205    1.24969
  1   350     -0.43918    1.18845
  1   351     -0.39956    0.99265
  1   352     -0.38985    0.94416


Fermi level: -0.40103

No gap

Forces in eV/Ang:
  0 Pd   -0.01140    0.00054    0.01209
  1 Au   -0.01349    0.00992    0.00359
  2 Pd    0.01655   -0.00914   -0.01750
  3 Pd    0.00971   -0.01269    0.01127
  4 Au    0.00047   -0.00927   -0.01131
  5 Pd    0.00097   -0.00663    0.02342
  6 Pd    0.02254   -0.01875    0.01856
  7 Pd    0.01635   -0.02240    0.00136
  8 Pd   -0.00271    0.00128   -0.00304
  9 Pd    0.00438    0.00039   -0.00033
 10 Au    0.00728   -0.01384   -0.01017
 11 Pd   -0.00896    0.00299    0.01281
 12 Au   -0.00232   -0.00339    0.00526
 13 Pd   -0.00041   -0.00766   -0.01662
 14 Pd    0.01103   -0.00477   -0.00368
 15 Pd   -0.00004    0.01392   -0.00111
 16 Pd   -0.02883    0.00662    0.00914
 17 Pd   -0.01345    0.01639   -0.02236
 18 Au   -0.02074   -0.00569    0.02112
 19 Pd   -0.02047    0.02534    0.00035
 20 Pd   -0.02199   -0.01333   -0.00564
 21 Pd    0.00032    0.01388   -0.01532
 22 Pd    0.00060    0.00409    0.00177
 23 Au    0.01052   -0.00368    0.03092
 24 Au   -0.00671    0.00889    0.01974
 25 Pd   -0.00795    0.01214    0.00453
 26 Pd    0.00813   -0.00668    0.00921
 27 Pd    0.01371   -0.01511    0.00192
 28 Pd   -0.00181    0.00741    0.04114
 29 Pd   -0.00503   -0.00108    0.01687
 30 Au    0.02139   -0.00699   -0.01199
 31 Au    0.00143    0.00604    0.01049
 32 Pd    0.00792   -0.00676    0.01828
 33 Pd   -0.00718    0.00817    0.00230
 34 Pd    0.00014    0.01171   -0.00655
 35 Pd    0.00263    0.00755   -0.01243
 36 Pd    0.00488   -0.00121   -0.01292
 37 Pd    0.01000   -0.00007   -0.00689
 38 Pd    0.00990   -0.00525    0.01012
 39 Pd   -0.00444   -0.01955   -0.00398
 40 Pd   -0.01291    0.02217   -0.03281
 41 Au    0.00629    0.00460    0.00181
 42 Pd   -0.00605    0.00036   -0.04564
 43 Pd   -0.00028   -0.00459   -0.03443
 44 Pd    0.00285    0.00871   -0.00458
 45 Pd   -0.00623    0.01265    0.00720
 46 Pd    0.00335   -0.00232   -0.00094

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.717    32.717   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    159.159   159.159   1.2% |
Hamiltonian:                                21.269     0.111   0.0% |
 Atomic:                                     2.176     0.965   0.0% |
  XC Correction:                             1.211     1.211   0.0% |
 Calculate atomic Hamiltonians:             13.102    13.102   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.078     0.078   0.0% |
 XC 3D grid:                                 5.798     5.798   0.0% |
LCAO initialization:                       125.204     0.422   0.0% |
 LCAO eigensolver:                           7.917     0.002   0.0% |
  Calculate projections:                     0.091     0.091   0.0% |
  DenseAtomicCorrection:                     0.068     0.068   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.467     0.467   0.0% |
  Potential matrix:                          7.248     7.248   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                             114.877   114.877   0.8% |
 Set positions (LCAO WFS):                   1.989     0.477   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.995     0.995   0.0% |
  ST tci:                                    0.404     0.404   0.0% |
  mktci:                                     0.109     0.109   0.0% |
PWDescriptor:                                0.700     0.700   0.0% |
Redistribute:                                0.047     0.047   0.0% |
SCF-cycle:                               13286.067   223.200   1.6% ||
 Davidson:                               11610.362  2295.018  16.8% |------|
  Apply H:                                1020.161  1002.678   7.3% |--|
   HMM T:                                   17.483    17.483   0.1% |
  Subspace diag:                          1935.575     0.042   0.0% |
   calc_h_matrix:                         1373.143   342.300   2.5% ||
    Apply H:                              1030.843  1011.240   7.4% |--|
     HMM T:                                 19.603    19.603   0.1% |
   diagonalize:                             28.384    28.384   0.2% |
   rotate_psi:                             534.007   534.007   3.9% |-|
  calc. matrices:                         4233.385  2152.537  15.7% |-----|
   Apply H:                               2080.848  2044.632  14.9% |-----|
    HMM T:                                  36.216    36.216   0.3% |
  diagonalize:                            1055.648  1055.648   7.7% |--|
  rotate_psi:                             1070.575  1070.575   7.8% |--|
 Density:                                  894.071     0.008   0.0% |
  Atomic density matrices:                   2.020     2.020   0.0% |
  Mix:                                     340.686   340.686   2.5% ||
  Multipole moments:                         0.171     0.171   0.0% |
  Pseudo density:                          551.185   551.178   4.0% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              516.859     2.711   0.0% |
  Atomic:                                   60.666    31.459   0.2% |
   XC Correction:                           29.206    29.206   0.2% |
  Calculate atomic Hamiltonians:           315.269   315.269   2.3% ||
  Communicate:                               0.124     0.124   0.0% |
  Poisson:                                   1.757     1.757   0.0% |
  XC 3D grid:                              136.333   136.333   1.0% |
 Orthonormalize:                            41.575     0.003   0.0% |
  calc_s_matrix:                             7.045     7.045   0.1% |
  inverse-cholesky:                          0.579     0.579   0.0% |
  projections:                              22.496    22.496   0.2% |
  rotate_psi_s:                             11.451    11.451   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      55.912    55.912   0.4% |
-------------------------------------------------------------------
Total:                                             13681.078 100.0%

Memory usage: 1.29 GiB
Date: Thu Mar 23 00:47:48 2023
