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

User:   lacmarco@node060.cluster
Date:   Wed Mar 22 16:04:46 2023
Arch:   x86_64
Pid:    46497
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: 222.67 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                 
                                        Au        
                   Au             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PAu            PPd                
          Pd             Pd             Pd        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd    Au       Pd                
          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 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 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 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 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 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    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 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 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 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 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 16:08:28  -174.367997
iter:   2 16:09:43  -163.218718  -1.28  -1.20
iter:   3 16:11:00  -157.516570  -1.67  -1.26
iter:   4 16:12:16  -199.326365  -0.72  -1.30
iter:   5 16:13:33  -149.840576  -0.91  -1.26
iter:   6 16:14:49  -140.683437  -1.70  -1.70
iter:   7 16:16:03  -137.068375  -2.20  -1.80
iter:   8 16:17:15  -135.111031  -2.12  -1.86
iter:   9 16:18:26  -134.789284  -2.18  -1.98
iter:  10 16:19:38  -134.975414c -2.78  -2.12
iter:  11 16:20:51  -134.639532c -3.27  -2.15
iter:  12 16:22:02  -134.374352  -3.14  -2.22
iter:  13 16:23:15  -134.296123c -3.06  -2.37
iter:  14 16:24:27  -134.244105c -3.42  -2.59
iter:  15 16:25:40  -134.210452c -3.96  -2.61
iter:  16 16:26:53  -134.192177c -3.79  -2.75
iter:  17 16:28:04  -134.236353c -3.95  -2.87
iter:  18 16:29:17  -134.183441c -4.41  -2.75
iter:  19 16:30:29  -134.180232c -4.60  -3.00
iter:  20 16:31:41  -134.181080c -4.68  -3.10
iter:  21 16:32:55  -134.179843c -4.76  -3.15
iter:  22 16:34:07  -134.179220c -5.30  -3.34
iter:  23 16:35:20  -134.180478c -5.43  -3.47
iter:  24 16:36:33  -134.182944c -5.34  -3.49
iter:  25 16:37:45  -134.178825c -5.64  -3.34
iter:  26 16:38:58  -134.178987c -6.02  -3.75
iter:  27 16:40:10  -134.178629c -6.26  -3.83
iter:  28 16:41:22  -134.178553c -6.41  -3.90
iter:  29 16:42:33  -134.178535c -6.51  -4.02c
iter:  30 16:43:46  -134.178534c -6.44  -4.08c
iter:  31 16:45:00  -134.178353c -6.73  -3.92
iter:  32 16:46:11  -134.178358c -7.17  -4.21c
iter:  33 16:47:23  -134.178262c -6.99  -4.32c
iter:  34 16:48:36  -134.178276c -7.54c -4.36c

Converged after 34 iterations.

Dipole moment: (-158.223556, -1.038328, 0.091148) |e|*Ang

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

Kinetic:       -225.640910
Potential:      +28.048766
External:        +0.000000
XC:             +68.078013
Entropy (-ST):   -2.575158
Local:           -3.376566
--------------------------
Free energy:   -135.465855
Extrapolated:  -134.178276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45338    1.50745
  0   350     -0.43027    1.41671
  0   351     -0.39667    1.26895
  0   352     -0.37515    1.16657

  1   349     -0.37789    1.17986
  1   350     -0.36213    1.10268
  1   351     -0.35434    1.06400
  1   352     -0.32871    0.93604


Fermi level: -0.34152

No gap

Forces in eV/Ang:
  0 Pd   -0.07098   -0.21815    0.26400
  1 Au    0.23184    0.01166   -0.34778
  2 Pd   -0.13534   -0.11409   -0.14859
  3 Pd    0.17353   -0.04274    0.13852
  4 Au   -0.10195    0.24299   -0.70529
  5 Pd   -0.36703   -0.09822   -0.26058
  6 Pd    0.17613    0.14205    0.12589
  7 Au   -0.09015   -0.28495    0.17695
  8 Pd   -0.04343   -0.34340    0.03455
  9 Pd    0.23977   -0.07964    0.08817
 10 Pd   -0.06810   -0.10333    0.18835
 11 Pd   -0.06983   -0.01812   -0.03454
 12 Pd    0.06453    0.08138    0.10092
 13 Pd    0.10012   -0.03424   -0.20782
 14 Pd   -0.12139    0.14763   -0.30718
 15 Pd   -0.19795   -0.02010   -0.07639
 16 Au    0.04911    0.14483    0.05417
 17 Pd    0.34427    0.03395    0.09886
 18 Pd    0.09581    0.31680    0.16951
 19 Pd    0.02683    0.08233   -0.05005
 20 Au   -0.02028    0.19141    0.39362
 21 Pd   -0.05749    0.06232   -0.01235
 22 Pd   -0.11652    0.05419   -0.20085
 23 Pd   -0.16608   -0.04498   -0.40724
 24 Pd    0.06032   -0.04073    0.27614
 25 Pd    0.11815    0.03356    0.32686
 26 Pd    0.14930   -0.22983    0.06811
 27 Pd    0.00130    0.20632   -0.08678
 28 Pd   -0.10780    0.19027   -0.25111
 29 Pd   -0.07339    0.21561   -0.26515
 30 Pd   -0.11068    0.20010   -0.09380
 31 Au   -0.27161    0.06364   -0.20024
 32 Pd    0.22488   -0.03027    0.06261
 33 Au    0.09886    0.06158    0.20078
 34 Pd   -0.09094    0.09067    0.11546
 35 Pd    0.21134    0.05454    0.36810
 36 Pd   -0.14930    0.07599   -0.01945
 37 Pd   -0.07987   -0.06953    0.12378
 38 Pd    0.16590   -0.01587   -0.21124
 39 Pd   -0.00372    0.03259   -0.37095
 40 Pd    0.13510   -0.23897    0.09648
 41 Pd   -0.06334   -0.27629   -0.08246
 42 Pd   -0.30193   -0.13520    0.11727
 43 Au   -0.13390   -0.04105    0.58315
 44 Au    0.06615   -0.22169    0.33830
 45 Au    0.16286   -0.15361    0.34607
 46 Pd    0.11690    0.11966   -0.50178

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.273788   -0.021815   10.026400    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.099256    2.199811    9.965222    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574573    4.019440   10.804528    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810273    1.827931   10.833238    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270691    3.688707   11.568244    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448997    1.455942   11.612716    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.991278    3.312173   12.470749    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.169464    1.070828   12.475855    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686170    2.897186   13.281002    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919304    0.724917   13.286363    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376483    2.554753   14.115768    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581124    0.364629   14.093479    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082525    2.206783   14.926411    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290898   -0.003424   14.895538    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780782    1.846967   15.704988    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568311    4.028839   15.728067    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.490611    1.480247   16.560510    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315313    3.667803   16.564979    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188060    1.131003   17.391430    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976348    3.306201   17.369474    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.893300    0.752023   18.233228    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684765    2.937759   18.192631    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576455    0.371860   18.993168    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366685    2.560588   18.972528    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877291    4.393217   10.027614    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678260    6.599291   10.032686    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.193409    8.405157   10.826198    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383422    6.250126   10.810708    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860478    8.080725   11.613662    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068733    5.884614   11.612258    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.552969    7.715267   12.448780    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.741690    5.502977   12.438136    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.303374    7.325790   13.283808    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.495586    5.136329   13.297625    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964572    6.971443   14.108479    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.199612    4.769185   14.133743    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.651514    6.603534   14.914374    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863271    4.390337   14.928698    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.399882    6.227907   15.714582    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178107    8.431398   15.698611    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089582    5.839157   16.564741    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.864924    8.034069   16.546847    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.738659    5.483092   17.386207    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.550647    7.691152   17.432794    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.492315    5.108003   18.227697    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.297172    7.313456   18.228473    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.985355    6.974342   18.963075    ( 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 16:51:01  -137.339419  -1.52
iter:   2 16:52:19  -135.695516  -2.11  -2.04
iter:   3 16:53:37  -138.899438  -2.29  -2.18
iter:   4 16:54:56  -134.783669  -2.79  -1.94
iter:   5 16:56:15  -134.624144  -3.21  -2.47
iter:   6 16:57:34  -134.526476c -3.39  -2.57
iter:   7 16:58:53  -134.511259c -3.70  -2.76
iter:   8 17:00:12  -134.498521c -3.83  -2.84
iter:   9 17:01:30  -134.492968c -4.37  -2.99
iter:  10 17:02:49  -134.497675c -4.67  -3.08
iter:  11 17:04:08  -134.488323c -4.74  -3.07
iter:  12 17:05:27  -134.488452c -4.75  -3.25
iter:  13 17:06:45  -134.488670c -5.21  -3.38
iter:  14 17:08:02  -134.488064c -5.28  -3.48
iter:  15 17:09:20  -134.487916c -5.31  -3.62
iter:  16 17:10:35  -134.487702c -5.58  -3.69
iter:  17 17:11:41  -134.487532c -6.11  -3.68
iter:  18 17:12:37  -134.487268c -6.11  -3.77
iter:  19 17:13:32  -134.487131c -6.11  -3.86
iter:  20 17:14:28  -134.487031c -6.47  -3.96
iter:  21 17:15:24  -134.486951c -6.49  -4.02c
iter:  22 17:16:30  -134.487013c -6.74  -4.09c
iter:  23 17:17:53  -134.486970c -6.97  -4.15c
iter:  24 17:19:15  -134.487054c -6.75  -4.17c
iter:  25 17:20:36  -134.487096c -7.14  -4.32c
iter:  26 17:21:56  -134.487064c -7.28  -4.41c
iter:  27 17:23:17  -134.487064c -7.08  -4.45c
iter:  28 17:24:35  -134.487057c -7.43c -4.58c

Converged after 28 iterations.

Dipole moment: (-159.212263, 0.342322, 0.082821) |e|*Ang

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

Kinetic:       -236.214971
Potential:      +37.253131
External:        +0.000000
XC:             +69.147095
Entropy (-ST):   -2.566308
Local:           -3.389158
--------------------------
Free energy:   -135.770211
Extrapolated:  -134.487057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46837    1.51203
  0   350     -0.44225    1.40940
  0   351     -0.40694    1.25274
  0   352     -0.38639    1.15437

  1   349     -0.39270    1.18498
  1   350     -0.37593    1.10293
  1   351     -0.36348    1.04105
  1   352     -0.33922    0.91994


Fermi level: -0.35527

No gap

Forces in eV/Ang:
  0 Pd    0.01776   -0.05509    0.13693
  1 Au    0.15803   -0.12130   -0.01543
  2 Pd   -0.04980   -0.01696    0.01836
  3 Pd   -0.02389   -0.03851    0.01797
  4 Au    0.01681   -0.02365   -0.27242
  5 Pd   -0.04794    0.03576   -0.15601
  6 Pd   -0.16987   -0.04897    0.03073
  7 Au    0.04539    0.23788   -0.11691
  8 Pd    0.06253    0.03630   -0.03335
  9 Pd   -0.00185   -0.02052   -0.05847
 10 Pd    0.05109    0.04808   -0.10779
 11 Pd    0.03212   -0.06047    0.06070
 12 Pd   -0.01187   -0.00938   -0.04373
 13 Pd   -0.05264   -0.09664    0.17004
 14 Pd   -0.03095   -0.05034    0.03408
 15 Pd   -0.05110    0.08364    0.03593
 16 Au   -0.01448   -0.10128   -0.11853
 17 Pd    0.08533    0.09547    0.07575
 18 Pd    0.11719   -0.02503    0.08244
 19 Pd    0.07906   -0.02007    0.07552
 20 Au   -0.07676    0.12335    0.07759
 21 Pd   -0.11249    0.04719   -0.04049
 22 Pd   -0.11822    0.06951   -0.10621
 23 Pd   -0.09497   -0.04474   -0.16402
 24 Pd    0.01931   -0.05443    0.09030
 25 Pd    0.07684    0.01291    0.14894
 26 Pd    0.05156    0.00790    0.00804
 27 Pd   -0.03537    0.08884    0.00523
 28 Pd   -0.06674    0.05531   -0.18400
 29 Pd   -0.07836    0.06195   -0.13515
 30 Pd   -0.13274   -0.03690    0.07348
 31 Au    0.00018    0.07863    0.14354
 32 Pd    0.09715   -0.09159   -0.05722
 33 Au   -0.01825   -0.05466   -0.09635
 34 Pd    0.02356   -0.03672   -0.02357
 35 Pd    0.06387   -0.07352   -0.05738
 36 Pd   -0.01709    0.03572    0.02387
 37 Pd    0.05130    0.05574   -0.03832
 38 Pd   -0.01854    0.05797    0.20261
 39 Pd   -0.01453    0.04151    0.10386
 40 Pd   -0.03209   -0.04681    0.10206
 41 Pd   -0.04245    0.04064   -0.08714
 42 Pd    0.01065   -0.11699    0.10310
 43 Au    0.10920   -0.10152    0.24931
 44 Au    0.02169   -0.01138    0.06082
 45 Au    0.02417   -0.04538    0.03385
 46 Pd    0.09924    0.08764   -0.26772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.274073   -0.033870   10.049271    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.123795    2.185807    9.954540    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565253    4.014534   10.802906    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811878    1.822302   10.838887    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270076    3.692111   11.518154    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.433992    1.457655   11.587682    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975739    3.310019   12.477580    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.172518    1.091613   12.466581    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692436    2.892715   13.277951    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.925196    0.720469   13.281716    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380770    2.557789   14.107859    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583132    0.357039   14.099755    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082770    2.207751   14.923827    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287243   -0.015690   14.910291    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774040    1.844794   15.701179    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.557243    4.038188   15.730357    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.490156    1.471997   16.547915    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.334146    3.679924   16.576428    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204318    1.136125   17.405469    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986353    3.305932   17.377102    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.883733    0.771443   18.252406    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670037    2.944911   18.187543    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559548    0.381436   18.975528    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.351256    2.554166   18.942813    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881104    4.385762   10.045297    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690329    6.601669   10.058576    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.203292    8.400232   10.828882    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379285    6.265857   10.809114    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849862    8.092095   11.585569    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057624    5.897413   11.589568    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534498    7.716016   12.455052    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.734790    5.513870   12.449957    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.320559    7.314219   13.278657    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.495953    5.131454   13.291382    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965032    6.969423   14.108642    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.212528    4.761907   14.136358    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.645695    6.609682   14.916693    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867284    4.395138   14.927334    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.401923    6.234338   15.733088    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176299    8.437123   15.701404    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089241    5.827549   16.579233    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.858306    8.031821   16.534472    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.732220    5.465854   17.401351    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.560109    7.678137   17.477048    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.496558    5.101012   18.243488    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.304171    7.304191   18.241283    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.000035    6.987724   18.918724    ( 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 17:26:28  -135.947111  -1.97
iter:   2 17:27:44  -137.700819  -2.15  -2.19
iter:   3 17:29:01  -136.129384  -2.46  -2.06
iter:   4 17:30:17  -134.662917  -3.15  -2.19
iter:   5 17:31:32  -134.617799  -3.63  -2.80
iter:   6 17:32:47  -134.607113c -4.10  -2.88
iter:   7 17:34:01  -134.597186c -4.34  -3.01
iter:   8 17:35:17  -134.594058c -4.34  -3.12
iter:   9 17:36:32  -134.593839c -4.88  -3.26
iter:  10 17:37:49  -134.592571c -5.09  -3.33
iter:  11 17:39:06  -134.592267c -5.20  -3.45
iter:  12 17:40:18  -134.591703c -5.30  -3.57
iter:  13 17:41:15  -134.591567c -5.73  -3.73
iter:  14 17:42:12  -134.591649c -5.94  -3.83
iter:  15 17:43:08  -134.591368c -5.95  -3.91
iter:  16 17:44:05  -134.591240c -6.17  -4.03c
iter:  17 17:45:22  -134.591277c -6.35  -4.15c
iter:  18 17:46:44  -134.591132c -6.66  -4.12c
iter:  19 17:48:05  -134.591108c -7.01  -4.26c
iter:  20 17:49:26  -134.591140c -7.07  -4.40c
iter:  21 17:50:47  -134.591102c -7.36  -4.49c
iter:  22 17:52:08  -134.591132c -7.36  -4.58c
iter:  23 17:53:29  -134.591159c -7.60c -4.73c

Converged after 23 iterations.

Dipole moment: (-157.096135, 2.038682, 0.076812) |e|*Ang

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

Kinetic:       -237.574942
Potential:      +38.241895
External:        +0.000000
XC:             +69.370068
Entropy (-ST):   -2.552311
Local:           -3.352024
--------------------------
Free energy:   -135.867314
Extrapolated:  -134.591159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47474    1.50476
  0   350     -0.44919    1.40358
  0   351     -0.41409    1.24719
  0   352     -0.39469    1.15420

  1   349     -0.39951    1.17762
  1   350     -0.38481    1.10561
  1   351     -0.37206    1.04225
  1   352     -0.34511    0.90780


Fermi level: -0.36360

No gap

Forces in eV/Ang:
  0 Pd    0.03545    0.02612    0.05887
  1 Au    0.10830   -0.11545   -0.01433
  2 Pd   -0.02040    0.02498    0.03277
  3 Pd   -0.05832    0.01418   -0.02027
  4 Au   -0.00753    0.00019   -0.16082
  5 Pd    0.05487    0.01678   -0.05409
  6 Pd   -0.06332    0.01514   -0.01375
  7 Au   -0.04204    0.02939    0.00740
  8 Pd    0.01651    0.05643   -0.00582
  9 Pd   -0.04034   -0.00975   -0.01376
 10 Pd    0.04739    0.04071   -0.08043
 11 Pd    0.01156    0.00230   -0.03991
 12 Pd   -0.03391   -0.04419    0.00242
 13 Pd    0.02241   -0.03590    0.04759
 14 Pd    0.00169   -0.03568    0.03816
 15 Pd    0.05916    0.03538    0.02423
 16 Au    0.03401   -0.04890   -0.11041
 17 Pd   -0.03342    0.00036    0.00287
 18 Pd    0.00653   -0.05816    0.01615
 19 Pd    0.01827   -0.01514    0.03447
 20 Au   -0.06195    0.02432    0.02618
 21 Pd   -0.02579    0.00597   -0.04170
 22 Pd   -0.07656    0.06689   -0.08763
 23 Pd   -0.06529   -0.05461   -0.07371
 24 Pd    0.00515   -0.02416    0.07499
 25 Pd    0.01251   -0.02426    0.05203
 26 Pd   -0.02330    0.06408   -0.03374
 27 Pd   -0.01921   -0.00580    0.03506
 28 Pd    0.00013   -0.02177   -0.08363
 29 Pd    0.01016   -0.04627   -0.06711
 30 Pd    0.01757    0.05498    0.15496
 31 Au   -0.04810   -0.00798    0.09140
 32 Pd   -0.06603    0.00694    0.01479
 33 Au    0.05666   -0.00758   -0.03195
 34 Pd   -0.02022   -0.02728   -0.03407
 35 Pd   -0.05174   -0.01423   -0.09284
 36 Pd    0.06348   -0.00575    0.11622
 37 Pd    0.03198    0.01453   -0.00793
 38 Pd   -0.02813   -0.01359    0.06952
 39 Pd   -0.01124   -0.00210    0.10295
 40 Pd   -0.03018    0.00227   -0.01070
 41 Pd    0.02263    0.05613   -0.05795
 42 Pd    0.09108   -0.00232    0.03075
 43 Au    0.00329   -0.02604    0.12265
 44 Au   -0.00254   -0.00794    0.02223
 45 Au    0.03993    0.01339    0.02504
 46 Pd    0.05988    0.08136   -0.08490

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.278481   -0.036685   10.068629    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.150534    2.164466    9.944682    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.557550    4.015176   10.805346    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806002    1.821999   10.839475    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267528    3.696228   11.469545    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.432590    1.459473   11.568354    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963521    3.313258   12.479356    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.166277    1.099268   12.466773    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696381    2.895297   13.276518    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.924168    0.716607   13.279252    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388276    2.563476   14.095802    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584629    0.354655   14.095565    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078682    2.202605   14.924564    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290538   -0.025393   14.919563    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770585    1.840667   15.701749    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559829    4.046189   15.733719    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.495577    1.463903   16.528294    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.339666    3.684381   16.581824    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211793    1.133181   17.414521    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992645    3.304637   17.384040    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.871283    0.783728   18.267353    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.660719    2.948898   18.179623    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.541370    0.395027   18.954459    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.334606    2.543522   18.917283    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883848    4.379280   10.065452    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697574    6.599316   10.078695    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.204964    8.405170   10.825666    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375131    6.272707   10.812653    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.845070    8.094979   11.561032    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054556    5.897496   11.569052    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.529635    7.726744   12.478621    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.722171    5.517066   12.464760    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.319311    7.311056   13.279889    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.505564    5.129494   13.287111    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.961117    6.965879   14.105126    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.211799    4.758097   14.128145    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.651234    6.611793   14.934206    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872303    4.397992   14.927238    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.400511    6.234274   15.746758    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174015    8.439097   15.712839    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086368    5.821140   16.583617    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.858661    8.035909   16.520920    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.739725    5.458189   17.412262    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.562068    7.669546   17.516664    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.498391    5.094841   18.256068    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.314301    7.301222   18.253387    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.015047    7.005482   18.885588    ( 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 17:55:29  -135.264732  -2.22
iter:   2 17:56:49  -138.802384  -2.29  -2.34
iter:   3 17:58:03  -135.109720  -2.68  -1.98
iter:   4 17:59:18  -134.687712  -3.38  -2.45
iter:   5 18:00:34  -134.650237  -3.88  -2.91
iter:   6 18:01:50  -134.645092c -4.28  -3.07
iter:   7 18:03:06  -134.641381c -4.62  -3.20
iter:   8 18:04:23  -134.640730c -4.77  -3.31
iter:   9 18:05:39  -134.640966c -5.18  -3.43
iter:  10 18:06:55  -134.641084c -5.29  -3.50
iter:  11 18:08:11  -134.639478c -5.41  -3.49
iter:  12 18:09:26  -134.639532c -5.65  -3.79
iter:  13 18:10:42  -134.639308c -6.17  -3.84
iter:  14 18:11:59  -134.639257c -6.22  -3.90
iter:  15 18:13:16  -134.639251c -6.15  -4.00c
iter:  16 18:14:32  -134.639098c -6.37  -4.10c
iter:  17 18:15:48  -134.639064c -6.79  -4.17c
iter:  18 18:17:04  -134.639061c -7.06  -4.38c
iter:  19 18:18:20  -134.639034c -7.04  -4.42c
iter:  20 18:19:35  -134.639051c -7.24  -4.47c
iter:  21 18:20:50  -134.639071c -7.49c -4.60c

Converged after 21 iterations.

Dipole moment: (-155.270669, 2.964660, 0.072774) |e|*Ang

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

Kinetic:       -237.302497
Potential:      +37.873147
External:        +0.000000
XC:             +69.396859
Entropy (-ST):   -2.540994
Local:           -3.336082
--------------------------
Free energy:   -135.909568
Extrapolated:  -134.639071

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48183    1.49579
  0   350     -0.45729    1.39776
  0   351     -0.42382    1.24835
  0   352     -0.40436    1.15507

  1   349     -0.40745    1.17011
  1   350     -0.39337    1.10102
  1   351     -0.38141    1.04157
  1   352     -0.35306    0.90017


Fermi level: -0.37309

No gap

Forces in eV/Ang:
  0 Pd    0.01507    0.03619   -0.00823
  1 Au    0.00814   -0.05158   -0.01290
  2 Pd   -0.00298    0.03167    0.03872
  3 Pd    0.01562    0.01537    0.00074
  4 Au    0.02552   -0.04583   -0.10037
  5 Pd    0.03731    0.01833   -0.00875
  6 Pd   -0.03894   -0.02328   -0.01017
  7 Au   -0.00224    0.01764    0.01902
  8 Pd   -0.00841    0.03423    0.00806
  9 Pd   -0.04266    0.00221    0.00441
 10 Pd    0.01012    0.02061   -0.05797
 11 Pd   -0.02408    0.03028   -0.08130
 12 Pd   -0.00792   -0.01208    0.02849
 13 Pd    0.02970    0.00955    0.04958
 14 Pd    0.01988   -0.00267    0.01704
 15 Pd    0.07973   -0.02947   -0.00362
 16 Au    0.03217   -0.01116   -0.09230
 17 Pd   -0.04587   -0.04531   -0.03695
 18 Pd   -0.06803   -0.05008   -0.00954
 19 Pd   -0.03685    0.01836   -0.01059
 20 Au   -0.03583   -0.00446    0.00335
 21 Pd    0.01756   -0.02076   -0.04181
 22 Pd   -0.02855    0.05883   -0.04395
 23 Pd   -0.02579   -0.05083    0.00879
 24 Pd   -0.00814   -0.00166    0.00288
 25 Pd   -0.01405   -0.01540    0.03915
 26 Pd   -0.03781    0.00425   -0.00745
 27 Pd   -0.00278   -0.01900    0.03369
 28 Pd    0.03599   -0.04026   -0.01047
 29 Pd   -0.00131   -0.02203   -0.02072
 30 Pd    0.01378   -0.02389    0.08740
 31 Au    0.05148    0.02394    0.07053
 32 Pd   -0.04942    0.04122    0.02068
 33 Au   -0.00814    0.01944   -0.01282
 34 Pd   -0.03561    0.00260   -0.02080
 35 Pd   -0.04477    0.01076   -0.06381
 36 Pd    0.05387   -0.02677    0.07438
 37 Pd   -0.01016   -0.02455    0.04493
 38 Pd   -0.00935   -0.02566    0.03838
 39 Pd    0.01271   -0.03632    0.05926
 40 Pd    0.01211    0.00803   -0.06736
 41 Pd    0.02879    0.04539   -0.05861
 42 Pd    0.05311    0.04707   -0.00997
 43 Au   -0.00669    0.02931    0.04932
 44 Au    0.01465    0.01212    0.02015
 45 Au   -0.00236    0.00274    0.01899
 46 Pd    0.03800    0.03520    0.04151

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282044   -0.034714   10.078158    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.165162    2.147568    9.936800    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552718    4.019005   10.811184    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807009    1.823229   10.841004    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.269983    3.692167   11.428769    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.434344    1.462728   11.556055    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951940    3.311110   12.479825    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.163928    1.106535   12.468879    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697259    2.899527   13.276883    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919121    0.714722   13.278666    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392756    2.568578   14.082591    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581683    0.357151   14.082960    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076334    2.199432   14.928947    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295836   -0.029183   14.931472    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770983    1.838993   15.702966    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570258    4.045894   15.734441    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.502266    1.458750   16.506354    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.338552    3.681084   16.580187    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206985    1.126509   17.418751    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990910    3.307094   17.385809    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.860305    0.790645   18.276932    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.657821    2.948431   18.169993    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.528146    0.409878   18.937612    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.322373    2.531335   18.904294    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884328    4.375617   10.076200    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700081    6.596676   10.096050    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.201842    8.406112   10.824041    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372706    6.275136   10.818331    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.846866    8.092255   11.546273    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051521    5.896748   11.554898    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527045    7.727693   12.500211    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.723529    5.523402   12.481275    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.314725    7.314291   13.282824    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.508067    5.131172   13.283496    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.954320    6.965027   14.101235    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.207438    4.757503   14.117438    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.659782    6.609695   14.951459    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872871    4.395841   14.933982    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.399446    6.231339   15.759067    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174821    8.435359   15.724745    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087513    5.817732   16.577588    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.861885    8.042816   16.505637    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.748288    5.459602   17.417069    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.562676    7.668913   17.545641    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.501972    5.092814   18.266643    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.318955    7.298824   18.263235    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.028245    7.019052   18.872416    ( 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 18:22:32  -134.808339  -2.46
iter:   2 18:23:29  -135.773942  -2.89  -2.66
iter:   3 18:24:26  -134.736757  -3.27  -2.24
iter:   4 18:25:24  -134.666505  -3.97  -2.80
iter:   5 18:26:21  -134.663508c -4.45  -3.18
iter:   6 18:27:17  -134.661491c -4.64  -3.25
iter:   7 18:28:36  -134.660869c -4.80  -3.38
iter:   8 18:29:56  -134.660939c -5.19  -3.53
iter:   9 18:31:19  -134.662626c -5.29  -3.63
iter:  10 18:32:41  -134.660408c -5.55  -3.52
iter:  11 18:34:03  -134.660242c -5.80  -3.79
iter:  12 18:35:24  -134.660195c -6.09  -3.91
iter:  13 18:36:46  -134.660029c -6.23  -4.00
iter:  14 18:38:09  -134.659979c -6.29  -4.14c
iter:  15 18:39:31  -134.659978c -6.58  -4.32c
iter:  16 18:40:50  -134.659903c -6.86  -4.26c
iter:  17 18:42:06  -134.659913c -7.16  -4.31c
iter:  18 18:43:29  -134.659919c -7.32  -4.46c
iter:  19 18:44:43  -134.659915c -7.32  -4.50c
iter:  20 18:45:58  -134.659946c -7.49c -4.62c

Converged after 20 iterations.

Dipole moment: (-154.526708, 3.262856, 0.069991) |e|*Ang

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

Kinetic:       -237.410134
Potential:      +37.911056
External:        +0.000000
XC:             +69.430699
Entropy (-ST):   -2.535704
Local:           -3.323715
--------------------------
Free energy:   -135.927798
Extrapolated:  -134.659946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48578    1.48649
  0   350     -0.46321    1.39575
  0   351     -0.43138    1.25377
  0   352     -0.41134    1.15792

  1   349     -0.41264    1.16426
  1   350     -0.39953    1.09985
  1   351     -0.38665    1.03580
  1   352     -0.35917    0.89874


Fermi level: -0.37949

No gap

Forces in eV/Ang:
  0 Pd   -0.01727    0.01163   -0.01773
  1 Au   -0.02782   -0.00185   -0.02316
  2 Pd    0.01749    0.01935    0.02351
  3 Pd    0.03604   -0.00285    0.01832
  4 Au    0.01035   -0.02823   -0.03453
  5 Pd    0.02344   -0.00214    0.02393
  6 Pd    0.02881    0.00995    0.00081
  7 Au   -0.00887   -0.02800    0.02436
  8 Pd   -0.03527    0.01420    0.01634
  9 Pd   -0.01904    0.01199    0.01873
 10 Pd   -0.00841    0.00571   -0.04754
 11 Pd   -0.02251    0.01658   -0.06521
 12 Pd    0.00687    0.00111    0.02459
 13 Pd    0.02290    0.01871   -0.00101
 14 Pd    0.01119    0.00326   -0.00709
 15 Pd    0.04648   -0.03785   -0.01492
 16 Au    0.00117    0.00714   -0.03285
 17 Pd   -0.03275   -0.03475   -0.04225
 18 Pd   -0.05398   -0.02575   -0.00616
 19 Pd   -0.05150    0.01571   -0.00950
 20 Au   -0.03203   -0.01234   -0.01825
 21 Pd    0.02508   -0.00366   -0.03703
 22 Pd    0.00392    0.03082   -0.01689
 23 Pd    0.00373   -0.02065    0.03939
 24 Pd   -0.00887    0.01950   -0.00120
 25 Pd   -0.01312    0.00096    0.00493
 26 Pd   -0.00821   -0.02894    0.01863
 27 Pd    0.00374   -0.02183    0.01845
 28 Pd    0.01472   -0.01731    0.03870
 29 Pd    0.01673   -0.00985    0.03416
 30 Pd    0.04383    0.00383   -0.00332
 31 Au   -0.00540   -0.02627    0.03327
 32 Pd   -0.02922    0.03752    0.03125
 33 Au    0.00943    0.00328    0.01601
 34 Pd   -0.00747    0.01167   -0.01614
 35 Pd   -0.02883    0.01296   -0.03002
 36 Pd    0.01204   -0.00800    0.03103
 37 Pd   -0.01052   -0.02656    0.01791
 38 Pd    0.01165   -0.01959   -0.00199
 39 Pd    0.01772   -0.03117    0.01502
 40 Pd    0.01917    0.03155   -0.04080
 41 Pd    0.01417    0.01559   -0.01350
 42 Pd    0.01577    0.04515   -0.02933
 43 Au   -0.01162    0.04171    0.00538
 44 Au    0.01972   -0.00022    0.01321
 45 Au    0.00376   -0.01025    0.01682
 46 Pd    0.00109    0.00499    0.05515

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.280898   -0.032919   10.078652    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.165758    2.142822    9.932620    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.553731    4.022257   10.815632    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811047    1.822952   10.843452    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.271877    3.687518   11.415054    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.437950    1.463465   11.555752    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951833    3.311619   12.480020    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.162529    1.106337   12.471411    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693537    2.902962   13.278712    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915359    0.715774   13.280361    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393183    2.570865   14.072885    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578683    0.359298   14.072729    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076439    2.198605   14.932441    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299342   -0.028338   14.935071    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772371    1.838414   15.703030    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578142    4.041878   15.733152    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.503655    1.457624   16.496829    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.334293    3.676747   16.575020    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200090    1.121280   17.419224    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984743    3.309201   17.385693    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.853457    0.791120   18.276648    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.659600    2.948190   18.163117    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.525149    0.417205   18.931445    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.319797    2.525994   18.905774    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883403    4.376948   10.078763    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.699361    6.596241   10.100756    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.200331    8.403289   10.825888    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372391    6.273195   10.821983    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848682    8.089665   11.547018    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052693    5.895316   11.555623    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.531420    7.728250   12.505123    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.723037    5.521632   12.490085    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.310288    7.319035   13.286923    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.509831    5.131406   13.283847    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.952301    6.965848   14.098043    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.202964    4.758396   14.110482    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663210    6.608458   14.959295    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872262    4.392648   14.937002    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.400278    6.228680   15.762972    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177031    8.431015   15.730402    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089603    5.821019   16.571929    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.864146    8.046865   16.500379    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.752684    5.464851   17.415002    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.562200    7.673244   17.553329    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.505157    5.092504   18.270409    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.320509    7.297025   18.267155    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.031638    7.023052   18.875163    ( 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 18:47:48  -134.726092  -3.04
iter:   2 18:49:03  -134.921143  -3.46  -2.87
iter:   3 18:50:17  -134.742220c -3.71  -2.54
iter:   4 18:51:32  -134.669888c -4.42  -2.79
iter:   5 18:52:46  -134.667302c -5.12  -3.33
iter:   6 18:54:00  -134.666668c -5.23  -3.50
iter:   7 18:55:14  -134.666617c -5.35  -3.64
iter:   8 18:56:28  -134.666816c -5.59  -3.79
iter:   9 18:57:42  -134.666730c -5.96  -3.91
iter:  10 18:58:57  -134.667059c -6.16  -4.05c
iter:  11 19:00:11  -134.666555c -6.08  -3.81
iter:  12 19:01:26  -134.666443c -6.51  -4.21c
iter:  13 19:02:40  -134.666411c -6.93  -4.35c
iter:  14 19:03:55  -134.666391c -7.01  -4.43c
iter:  15 19:05:10  -134.666398c -7.09  -4.55c
iter:  16 19:06:24  -134.666418c -7.38  -4.66c
iter:  17 19:07:38  -134.666458c -7.66c -4.68c

Converged after 17 iterations.

Dipole moment: (-154.783566, 3.220501, 0.070877) |e|*Ang

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

Kinetic:       -237.526958
Potential:      +38.011989
External:        +0.000000
XC:             +69.437521
Entropy (-ST):   -2.536636
Local:           -3.320692
--------------------------
Free energy:   -135.934776
Extrapolated:  -134.666458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48588    1.48250
  0   350     -0.46462    1.39688
  0   351     -0.43346    1.25818
  0   352     -0.41343    1.16256

  1   349     -0.41371    1.16390
  1   350     -0.40069    1.09995
  1   351     -0.38713    1.03247
  1   352     -0.36011    0.89775


Fermi level: -0.38063

No gap

Forces in eV/Ang:
  0 Pd   -0.01284   -0.00556   -0.01655
  1 Au   -0.00344    0.00282   -0.01124
  2 Pd    0.00065    0.00367    0.00897
  3 Pd    0.00894   -0.00210    0.01090
  4 Au    0.01505   -0.00683   -0.01012
  5 Pd   -0.00125   -0.00377    0.01451
  6 Pd    0.01007   -0.00589   -0.00624
  7 Au    0.01673   -0.01215    0.00067
  8 Pd   -0.01503   -0.00726    0.00643
  9 Pd   -0.00795    0.00894    0.01250
 10 Pd   -0.01009   -0.00859   -0.02807
 11 Pd   -0.00124    0.00143   -0.02464
 12 Pd    0.00544    0.00362    0.00336
 13 Pd    0.00114    0.00570   -0.01319
 14 Pd   -0.00544    0.00113   -0.00997
 15 Pd    0.00578   -0.00980   -0.01383
 16 Au   -0.00435    0.01011   -0.00710
 17 Pd   -0.00679   -0.01204   -0.02276
 18 Pd   -0.02512   -0.00269   -0.00021
 19 Pd   -0.02522    0.01290   -0.00363
 20 Au   -0.00765   -0.00123   -0.01751
 21 Pd   -0.00006    0.00778   -0.03194
 22 Pd   -0.01126    0.01338   -0.00973
 23 Pd    0.00673   -0.00420    0.01022
 24 Pd   -0.00133    0.00900    0.00232
 25 Pd   -0.01209    0.00165    0.00623
 26 Pd    0.00115   -0.01589    0.01972
 27 Pd    0.00957   -0.00459    0.00314
 28 Pd    0.00370   -0.00528    0.03176
 29 Pd   -0.00041   -0.00464    0.03644
 30 Pd    0.01200   -0.00870   -0.01927
 31 Au    0.00709   -0.00591   -0.00412
 32 Pd    0.00356    0.00793    0.01978
 33 Au    0.00371    0.00431    0.01354
 34 Pd   -0.00167    0.01051   -0.00199
 35 Pd    0.00577    0.00416   -0.00776
 36 Pd    0.00348    0.01003   -0.00802
 37 Pd   -0.01317   -0.01065    0.01724
 38 Pd    0.00758   -0.00062   -0.00459
 39 Pd    0.00704   -0.00773   -0.00742
 40 Pd    0.01274    0.01184   -0.01424
 41 Pd    0.00005    0.00004    0.00923
 42 Pd   -0.00595    0.01517   -0.02117
 43 Au    0.00219    0.01458   -0.00559
 44 Au    0.01461   -0.00389    0.00036
 45 Au    0.00449   -0.01834    0.01355
 46 Pd   -0.00234    0.00519    0.01695

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    37.683    37.682   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    142.772   142.772   1.3% ||
Hamiltonian:                                24.151     0.124   0.0% |
 Atomic:                                     5.070     4.030   0.0% |
  XC Correction:                             1.040     1.040   0.0% |
 Calculate atomic Hamiltonians:             13.655    13.655   0.1% |
 Communicate:                                0.028     0.028   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.066     0.066   0.0% |
 XC 3D grid:                                 5.205     5.205   0.0% |
LCAO initialization:                       131.708     0.385   0.0% |
 LCAO eigensolver:                           6.947     0.002   0.0% |
  Calculate projections:                     0.049     0.049   0.0% |
  DenseAtomicCorrection:                     0.042     0.042   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.455     0.455   0.0% |
  Potential matrix:                          6.339     6.339   0.1% |
  Sum over cells:                            0.047     0.047   0.0% |
 LCAO to grid:                             122.954   122.954   1.1% |
 Set positions (LCAO WFS):                   1.422     0.304   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.806     0.806   0.0% |
  ST tci:                                    0.250     0.250   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.690     0.690   0.0% |
Redistribute:                                0.045     0.045   0.0% |
SCF-cycle:                               10614.073   320.974   2.9% ||
 Davidson:                                8948.309  1655.064  15.1% |-----|
  Apply H:                                 913.215   895.770   8.1% |--|
   HMM T:                                   17.445    17.445   0.2% |
  Subspace diag:                          1514.313     0.047   0.0% |
   calc_h_matrix:                         1133.713   237.002   2.2% ||
    Apply H:                               896.712   878.849   8.0% |--|
     HMM T:                                 17.862    17.862   0.2% |
   diagonalize:                             37.005    37.005   0.3% |
   rotate_psi:                             343.548   343.548   3.1% ||
  calc. matrices:                         3267.712  1461.026  13.3% |----|
   Apply H:                               1806.686  1772.483  16.1% |-----|
    HMM T:                                  34.203    34.203   0.3% |
  diagonalize:                             916.974   916.974   8.3% |--|
  rotate_psi:                              681.030   681.030   6.2% |-|
 Density:                                  850.412     0.011   0.0% |
  Atomic density matrices:                   2.221     2.221   0.0% |
  Mix:                                     361.976   361.976   3.3% ||
  Multipole moments:                         0.172     0.172   0.0% |
  Pseudo density:                          486.032   486.023   4.4% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              463.710     2.643   0.0% |
  Atomic:                                   54.107    30.722   0.3% |
   XC Correction:                           23.385    23.385   0.2% |
  Calculate atomic Hamiltonians:           288.599   288.599   2.6% ||
  Communicate:                               1.018     1.018   0.0% |
  Poisson:                                   1.348     1.348   0.0% |
  XC 3D grid:                              115.995   115.995   1.1% |
 Orthonormalize:                            30.666     0.004   0.0% |
  calc_s_matrix:                             4.996     4.996   0.0% |
  inverse-cholesky:                          0.692     0.692   0.0% |
  projections:                              17.381    17.381   0.2% |
  rotate_psi_s:                              7.594     7.594   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      44.963    44.963   0.4% |
-------------------------------------------------------------------
Total:                                             10996.085 100.0%

Memory usage: 1.28 GiB
Date: Wed Mar 22 19:08:02 2023
