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

User:   lacmarco@node057.cluster
Date:   Sun Mar 26 23:06:53 2023
Arch:   x86_64
Pid:    96348
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: -7870601.771367

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): 33971, 34027
  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*35*140 grid
  Fine grid: 84*70*280 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*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 172.46 MiB
  Calculator: 459.91 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 435
Number of bands in calculation: 348
Number of valence electrons: 573
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   AAu                         
              Au             Pd    Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PAu             Au             
           Pd             Pd                   
                   PPd    Pd                   
              Pd    Pd       Pd    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                PPd             Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:08:25  -142.661998
iter:   2 23:08:59  -137.648700  -1.26  -1.20
iter:   3 23:09:32  -138.128851  -1.60  -1.24
iter:   4 23:10:05  -131.037913  -1.46  -1.24
iter:   5 23:10:38  -123.442447  -0.77  -1.30
iter:   6 23:11:11  -119.180878  -1.12  -1.53
iter:   7 23:11:44  -113.138162  -1.84  -1.77
iter:   8 23:12:17  -111.153693  -2.11  -1.83
iter:   9 23:12:50  -110.453330  -2.18  -1.91
iter:  10 23:13:23  -110.698170  -2.31  -2.01
iter:  11 23:13:56  -109.889747  -2.90  -2.05
iter:  12 23:14:29  -109.801635  -3.26  -2.15
iter:  13 23:15:02  -109.666608c -3.03  -2.20
iter:  14 23:15:35  -109.531812c -2.89  -2.29
iter:  15 23:16:08  -109.509544c -3.31  -2.43
iter:  16 23:16:41  -109.597552c -3.63  -2.56
iter:  17 23:17:14  -109.470349c -3.73  -2.52
iter:  18 23:17:47  -109.475421c -4.08  -2.83
iter:  19 23:18:20  -109.471417c -4.19  -2.92
iter:  20 23:18:54  -109.468165c -4.64  -3.06
iter:  21 23:19:28  -109.465458c -4.98  -3.21
iter:  22 23:20:02  -109.465942c -5.04  -3.39
iter:  23 23:20:35  -109.464788c -5.16  -3.48
iter:  24 23:21:08  -109.464889c -5.54  -3.36
iter:  25 23:21:42  -109.464449c -5.84  -3.65
iter:  26 23:22:15  -109.464533c -6.05  -3.78
iter:  27 23:22:49  -109.464352c -6.09  -3.90
iter:  28 23:23:22  -109.464225c -6.39  -4.02c
iter:  29 23:23:56  -109.463965c -6.67  -4.18c
iter:  30 23:24:30  -109.464345c -6.81  -4.24c
iter:  31 23:25:03  -109.463795c -6.94  -4.23c
iter:  32 23:25:37  -109.463984c -7.21  -4.35c
iter:  33 23:26:18  -109.464033c -7.46c -4.57c

Converged after 33 iterations.

Dipole moment: (1.897745, 0.445681, -0.105160) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -184.622438
Potential:      +19.537723
External:        +0.000000
XC:             +59.623872
Entropy (-ST):   -2.194068
Local:           -2.906157
--------------------------
Free energy:   -110.561068
Extrapolated:  -109.464033

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.52931    1.46793
  0   285     -0.51907    1.42700
  0   286     -0.50296    1.35893
  0   287     -0.46543    1.18582

  1   284     -0.50048    1.34808
  1   285     -0.47877    1.24937
  1   286     -0.46638    1.19042
  1   287     -0.42914    1.00659


Fermi level: -0.42782

No gap

Forces in eV/Ang:
  0 Pd    0.12499    0.11157    0.57890
  1 Pd    0.04072    0.07805    0.42070
  2 Pd    0.05535   -0.07672    0.14042
  3 Pd    0.06864    0.20289    0.12634
  4 Pd   -0.03882    0.00150   -0.17672
  5 Pd   -0.03199   -0.00122   -0.18788
  6 Pd   -0.11071   -0.02617   -0.17798
  7 Pd   -0.22178    0.13233    0.03119
  8 Pd    0.14116   -0.10093   -0.11535
  9 Pd    0.08435    0.04489    0.21149
 10 Pd    0.03438    0.07854   -0.06576
 11 Pd   -0.02426   -0.08459   -0.13787
 12 Pd   -0.16709   -0.24450   -0.28790
 13 Pd    0.05923    0.09010   -0.13717
 14 Pd   -0.10297   -0.29931   -0.30789
 15 Pd    0.09331    0.17544   -0.44405
 16 Au    0.15566   -0.33756   -0.32148
 17 Pd    0.28066    0.08507   -0.25353
 18 Pd    0.20907   -0.21031    0.18302
 19 Au   -0.19058   -0.03271    0.74603
 20 Pd   -0.09977   -0.15934   -0.05986
 21 Au   -0.42687    0.04268    0.57749
 22 Pd    0.06494   -0.17560   -0.03796
 23 Au    0.26428   -0.08883    0.35092
 24 Pd   -0.10926   -0.10491    0.29906
 25 Au    0.08732   -0.09268   -0.37422
 26 Pd    0.09648   -0.00274    0.09882
 27 Pd   -0.17749   -0.07199   -0.23541
 28 Pd   -0.02828   -0.04227    0.04252
 29 Pd    0.06922   -0.03081    0.01436
 30 Pd   -0.16842    0.02656   -0.13285
 31 Pd    0.08680    0.12419   -0.09673
 32 Au    0.05221    0.14595   -0.26510
 33 Pd   -0.04418   -0.08529   -0.23698
 34 Pd    0.03910    0.11786    0.28023
 35 Pd    0.02580    0.32040    0.02464
 36 Au   -0.04596    0.51557    0.35763
 37 Pd   -0.14882   -0.02047   -0.39131

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292147    0.011157   10.126904    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078553    2.206017   10.111084    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592935    4.022383   10.902281    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799431    1.852132   10.900873    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275766    3.663836   11.689792    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481617    1.465353   11.688676    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960826    3.294701   12.508891    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154887    1.112339   12.529808    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704099    2.920856   13.334380    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903586    0.737226   13.367063    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385670    2.572434   14.158564    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584973    0.357910   14.151352    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057771    2.173762   14.955575    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285571    0.009010   14.970648    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782271    1.801912   15.772801    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596730    4.047599   15.759185    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500382    1.431718   16.590667    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307714    3.672193   16.597462    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197971    1.078075   17.460343    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.952839    3.294046   17.516643    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885174    0.716803   18.255280    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.647296    2.935217   18.319014    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593894    0.348808   19.076695    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.408660    2.555697   19.115583    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858387    4.385932   10.098920    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.672877    6.585367   10.031592    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.391880    6.227993   10.898121    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056732    5.854699   11.683923    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.763901    5.491302   12.530941    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491738    5.126080   13.347350    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160222    4.765448   14.151855    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.672825    6.607055   14.974691    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.874533    4.411018   14.957855    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377814    6.219737   15.779892    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.078391    5.873684   16.650838    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.769309    5.527569   17.444504    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.480220    5.180718   18.297028    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.162182    4.760745   19.041360    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:27:36  -125.548828  -1.34
iter:   2 23:28:26  -181.303011  -0.82  -1.62
iter:   3 23:29:15  -116.908040  -1.55  -1.29
iter:   4 23:30:05  -110.440447  -2.00  -1.87
iter:   5 23:30:55  -109.885443  -2.54  -2.27
iter:   6 23:31:44  -109.822796  -3.33  -2.48
iter:   7 23:32:33  -109.780827c -3.46  -2.59
iter:   8 23:33:23  -109.871446c -3.48  -2.71
iter:   9 23:34:12  -109.760056c -3.81  -2.56
iter:  10 23:35:01  -109.741239c -4.34  -2.86
iter:  11 23:35:51  -109.740430c -4.82  -3.02
iter:  12 23:36:40  -109.733685c -4.78  -3.05
iter:  13 23:37:30  -109.731779c -4.73  -3.15
iter:  14 23:38:18  -109.732214c -4.76  -3.34
iter:  15 23:39:08  -109.734540c -5.06  -3.41
iter:  16 23:39:56  -109.731570c -5.55  -3.54
iter:  17 23:40:45  -109.732263c -5.25  -3.47
iter:  18 23:41:35  -109.732765c -5.51  -3.77
iter:  19 23:42:25  -109.732073c -5.96  -3.76
iter:  20 23:43:15  -109.731733c -6.25  -3.96
iter:  21 23:44:04  -109.731272c -6.37  -4.10c
iter:  22 23:44:54  -109.731540c -6.89  -4.19c
iter:  23 23:45:43  -109.731173c -6.65  -4.25c
iter:  24 23:46:34  -109.731482c -6.99  -4.31c
iter:  25 23:47:23  -109.731429c -7.35  -4.48c
iter:  26 23:48:14  -109.731538c -7.43c -4.53c

Converged after 26 iterations.

Dipole moment: (0.610920, -0.580229, 0.005559) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -193.630409
Potential:      +27.331920
External:        +0.000000
XC:             +60.586490
Entropy (-ST):   -2.191336
Local:           -2.923871
--------------------------
Free energy:   -110.827206
Extrapolated:  -109.731538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54375    1.46300
  0   285     -0.53535    1.42936
  0   286     -0.51840    1.35781
  0   287     -0.47698    1.16573

  1   284     -0.51013    1.32124
  1   285     -0.49731    1.26261
  1   286     -0.48133    1.18682
  1   287     -0.44151    0.98991


Fermi level: -0.44352

No gap

Forces in eV/Ang:
  0 Pd    0.08945    0.07519    0.34141
  1 Pd    0.02075    0.02384    0.21223
  2 Pd    0.04103    0.03328    0.04005
  3 Pd    0.03435    0.02022    0.08365
  4 Pd   -0.07557    0.00517   -0.15600
  5 Pd   -0.04258    0.01183   -0.13550
  6 Pd   -0.06095    0.00494    0.06259
  7 Pd   -0.04441   -0.03152    0.02965
  8 Pd    0.05514   -0.05175   -0.04892
  9 Pd   -0.05430   -0.05496   -0.13262
 10 Pd   -0.02047    0.02799   -0.09450
 11 Pd    0.06815   -0.03603   -0.16564
 12 Pd    0.02494    0.04359   -0.01586
 13 Pd    0.01162   -0.05804   -0.11755
 14 Pd   -0.03438    0.13473    0.06518
 15 Pd   -0.00461   -0.06111    0.10542
 16 Au   -0.02773    0.17087    0.09649
 17 Pd   -0.00514   -0.05365   -0.04698
 18 Pd    0.03511   -0.02454    0.09540
 19 Au    0.06384   -0.03367    0.18474
 20 Pd    0.02148   -0.00934   -0.05496
 21 Au    0.06780    0.03963    0.11599
 22 Pd    0.07758    0.07964   -0.10514
 23 Au   -0.00600   -0.02708   -0.07715
 24 Pd   -0.02005   -0.01241    0.15311
 25 Au    0.14342   -0.06038   -0.08604
 26 Pd   -0.04473    0.01991    0.00770
 27 Pd   -0.11857   -0.06892   -0.08530
 28 Pd    0.03065    0.07837   -0.11264
 29 Pd    0.00241   -0.00136   -0.12125
 30 Pd    0.06122    0.03920   -0.09010
 31 Pd   -0.01604    0.00972   -0.06797
 32 Au   -0.14291   -0.10120    0.13870
 33 Pd    0.00479   -0.05980   -0.04645
 34 Pd    0.15728   -0.01564    0.06186
 35 Pd    0.01398   -0.01991   -0.02904
 36 Au   -0.13111   -0.05076    0.13187
 37 Pd   -0.17415    0.01436   -0.14471

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304893    0.022005   10.177637    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081750    2.210330   10.143867    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598740    4.024601   10.909717    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804748    1.858590   10.912986    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266366    3.664456   11.668408    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476114    1.466674   11.669399    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951619    3.294728   12.512374    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145288    1.111459   12.533823    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713269    2.912896   13.326446    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899130    0.731886   13.356292    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384043    2.577230   14.146457    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592237    0.352075   14.129667    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057189    2.173719   14.947874    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288107    0.004245   14.954454    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776247    1.811125   15.773918    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598116    4.044233   15.762097    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500412    1.444263   16.595071    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312876    3.667826   16.586920    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206251    1.070974   17.474955    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.956205    3.289542   17.552958    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885576    0.712476   18.247795    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.646276    2.940604   18.344049    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.604057    0.354281   19.063946    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.413389    2.550794   19.113983    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853866    4.382370   10.122479    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.690996    6.576592   10.014131    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.388763    6.230204   10.901022    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.039595    5.845377   11.669390    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766812    5.499361   12.518985    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493430    5.125293   13.333837    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163745    4.770456   14.138874    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.672776    6.610705   14.964971    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.859328    4.402483   14.968221    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377455    6.211181   15.769750    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097101    5.874317   16.663621    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.771429    5.531863   17.441702    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.464348    5.185496   18.319368    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.139304    4.761961   19.016868    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:49:28  -114.262645  -1.95
iter:   2 23:50:18  -140.575394  -1.32  -1.88
iter:   3 23:51:07  -112.633911  -1.95  -1.50
iter:   4 23:51:58  -110.002911  -2.45  -2.08
iter:   5 23:52:47  -109.846027  -3.13  -2.60
iter:   6 23:53:37  -109.830686c -3.87  -2.82
iter:   7 23:54:27  -109.829727c -4.20  -2.94
iter:   8 23:55:17  -109.815235c -4.06  -2.96
iter:   9 23:56:07  -109.815806c -4.68  -3.11
iter:  10 23:56:57  -109.809981c -4.97  -3.18
iter:  11 23:57:47  -109.809326c -5.31  -3.38
iter:  12 23:58:35  -109.808387c -5.14  -3.47
iter:  13 23:59:25  -109.809355c -5.57  -3.44
iter:  14 00:00:13  -109.808050c -5.54  -3.69
iter:  15 00:01:03  -109.808815c -5.76  -3.55
iter:  16 00:01:51  -109.807939c -6.14  -3.89
iter:  17 00:02:41  -109.808253c -6.06  -3.85
iter:  18 00:03:31  -109.808337c -6.48  -4.10c
iter:  19 00:04:20  -109.808321c -6.57  -4.17c
iter:  20 00:05:09  -109.808329c -6.86  -4.25c
iter:  21 00:05:58  -109.807877c -6.69  -4.33c
iter:  22 00:06:48  -109.808242c -7.21  -4.28c
iter:  23 00:07:37  -109.808127c -7.46c -4.55c

Converged after 23 iterations.

Dipole moment: (-0.648410, -1.046235, 0.057107) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -193.157979
Potential:      +26.788063
External:        +0.000000
XC:             +60.545446
Entropy (-ST):   -2.181326
Local:           -2.892994
--------------------------
Free energy:   -110.898790
Extrapolated:  -109.808127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54935    1.45271
  0   285     -0.54385    1.43057
  0   286     -0.52748    1.36163
  0   287     -0.48240    1.15216

  1   284     -0.51561    1.30896
  1   285     -0.50589    1.26436
  1   286     -0.49052    1.19158
  1   287     -0.44694    0.97607


Fermi level: -0.45173

No gap

Forces in eV/Ang:
  0 Pd    0.08117    0.02193    0.11096
  1 Pd    0.02919   -0.02350    0.08086
  2 Pd   -0.00367    0.02871   -0.03874
  3 Pd   -0.00163   -0.01332    0.02284
  4 Pd   -0.04790   -0.01602   -0.08760
  5 Pd   -0.02596    0.02000   -0.07858
  6 Pd    0.00984    0.03119    0.15328
  7 Pd    0.02132   -0.01939    0.08669
  8 Pd   -0.04339    0.03426    0.06605
  9 Pd   -0.03594    0.00036   -0.06008
 10 Pd   -0.01693    0.00586   -0.03040
 11 Pd    0.02684    0.05505    0.02009
 12 Pd    0.00085    0.02544    0.06491
 13 Pd   -0.03521   -0.01875    0.01659
 14 Pd    0.03486    0.05879    0.04630
 15 Pd   -0.04102   -0.01681    0.07883
 16 Au   -0.01679    0.03123   -0.03695
 17 Pd    0.00285   -0.01911   -0.03174
 18 Pd   -0.01559    0.03060   -0.00958
 19 Au    0.03954   -0.02140    0.06814
 20 Pd    0.08708   -0.01017   -0.03957
 21 Au    0.07203    0.02614    0.04859
 22 Pd   -0.00320    0.01890   -0.09587
 23 Au   -0.01403   -0.00139   -0.08078
 24 Pd    0.02984    0.01972    0.06403
 25 Au    0.09237   -0.03023   -0.05534
 26 Pd   -0.03775    0.01827   -0.07530
 27 Pd   -0.06346   -0.07252   -0.00911
 28 Pd   -0.01690   -0.00132    0.00705
 29 Pd   -0.01795    0.00360   -0.00789
 30 Pd    0.02015    0.02416   -0.02524
 31 Pd   -0.03058   -0.06046   -0.05018
 32 Au   -0.00158   -0.04372    0.05082
 33 Pd    0.04449   -0.00184   -0.00744
 34 Pd    0.05418    0.01813   -0.04642
 35 Pd    0.03341   -0.08156   -0.02437
 36 Au   -0.06797   -0.04627    0.02300
 37 Pd   -0.14178    0.03087   -0.05171

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.321581    0.029463   10.214297    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087304    2.208987   10.169345    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600466    4.028620   10.907718    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806758    1.860596   10.921093    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256319    3.662343   11.647746    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470439    1.469932   11.650541    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949232    3.298970   12.533707    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143326    1.109734   12.547810    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711115    2.914493   13.332489    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893491    0.730825   13.346600    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381470    2.580267   14.137869    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597989    0.357455   14.124832    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055464    2.174919   14.952087    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284367    0.001051   14.950728    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778475    1.819292   15.777829    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593544    4.042586   15.769856    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.499564    1.449049   16.587805    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317616    3.664647   16.576712    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208526    1.071195   17.479687    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.960977    3.284810   17.580902    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897248    0.708144   18.239298    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.652076    2.946378   18.364180    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.607223    0.356845   19.046011    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.415403    2.548267   19.105391    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855747    4.383117   10.141608    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.710494    6.568735    9.997284    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383376    6.233458   10.892008    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.023648    5.831469   11.661459    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.764943    5.501105   12.516930    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492032    5.125273   13.328888    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165990    4.775673   14.130102    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669224    6.604304   14.953920    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.855175    4.395146   14.975920    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.383321    6.207555   15.763329    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.110782    5.878299   16.663483    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777125    5.524577   17.437616    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.449441    5.185400   18.332814    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.110671    4.766563   18.998316    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:08:51  -110.391993  -2.26
iter:   2 00:09:41  -116.693052  -2.17  -2.34
iter:   3 00:10:31  -110.063097  -2.63  -1.82
iter:   4 00:11:19  -109.865198  -3.33  -2.56
iter:   5 00:12:09  -109.856458c -4.04  -3.00
iter:   6 00:12:58  -109.852303c -4.43  -3.08
iter:   7 00:13:51  -109.847334c -4.52  -3.17
iter:   8 00:14:42  -109.846727c -4.83  -3.37
iter:   9 00:15:35  -109.845298c -5.13  -3.52
iter:  10 00:16:27  -109.847472c -5.36  -3.53
iter:  11 00:17:19  -109.845263c -5.58  -3.65
iter:  12 00:18:10  -109.845665c -5.67  -3.75
iter:  13 00:19:03  -109.845540c -6.02  -3.90
iter:  14 00:19:54  -109.845479c -6.15  -4.03c
iter:  15 00:20:46  -109.845624c -6.27  -4.14c
iter:  16 00:21:39  -109.844966c -6.64  -4.14c
iter:  17 00:22:30  -109.845247c -6.98  -4.15c
iter:  18 00:23:22  -109.845220c -6.88  -4.28c
iter:  19 00:24:14  -109.845289c -7.19  -4.37c
iter:  20 00:25:05  -109.845285c -7.28  -4.43c
iter:  21 00:25:57  -109.845279c -7.36  -4.50c
iter:  22 00:26:50  -109.845950c -6.97  -4.59c
iter:  23 00:27:42  -109.845269c -7.24  -4.21c
iter:  24 00:28:34  -109.845277c -7.97c -4.76c

Converged after 24 iterations.

Dipole moment: (-1.402678, -1.320493, 0.090755) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -192.703746
Potential:      +26.386845
External:        +0.000000
XC:             +60.430683
Entropy (-ST):   -2.169678
Local:           -2.874219
--------------------------
Free energy:   -110.930116
Extrapolated:  -109.845277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.55895    1.45551
  0   285     -0.55287    1.43108
  0   286     -0.53554    1.35802
  0   287     -0.49111    1.15127

  1   284     -0.52351    1.30449
  1   285     -0.51532    1.26689
  1   286     -0.49786    1.18407
  1   287     -0.45331    0.96347


Fermi level: -0.46062

No gap

Forces in eV/Ang:
  0 Pd    0.05973   -0.01570   -0.02262
  1 Pd    0.04124   -0.02181    0.03433
  2 Pd   -0.02515    0.00059   -0.04180
  3 Pd   -0.01431    0.00135    0.00075
  4 Pd   -0.01885   -0.02384   -0.02450
  5 Pd   -0.01262    0.01232   -0.00282
  6 Pd    0.00183    0.00773    0.07330
  7 Pd    0.03232   -0.00661    0.08075
  8 Pd   -0.02561    0.03772    0.02868
  9 Pd   -0.00185    0.00691    0.00551
 10 Pd   -0.00897    0.02519   -0.02457
 11 Pd   -0.03549    0.03688   -0.02201
 12 Pd    0.00605   -0.01100    0.08660
 13 Pd   -0.01718   -0.01721    0.03231
 14 Pd   -0.00028   -0.02376    0.03370
 15 Pd    0.01203    0.01168    0.04049
 16 Au    0.00520    0.01289   -0.03032
 17 Pd    0.00266    0.01765   -0.01704
 18 Pd    0.01580    0.01337   -0.03095
 19 Au    0.00178    0.01586    0.01583
 20 Pd    0.04303   -0.00847   -0.03834
 21 Au    0.03376   -0.00844    0.02504
 22 Pd   -0.02785   -0.01047   -0.05043
 23 Au   -0.01677   -0.01336   -0.05445
 24 Pd    0.03205    0.01174    0.01659
 25 Au    0.02024   -0.01101   -0.02615
 26 Pd    0.01364    0.01175   -0.05287
 27 Pd   -0.04023   -0.02087    0.02251
 28 Pd   -0.02184   -0.00148    0.01256
 29 Pd    0.00718    0.01550    0.00309
 30 Pd   -0.02417   -0.00415   -0.00217
 31 Pd   -0.00034   -0.01631   -0.00836
 32 Au    0.00631    0.00913    0.05346
 33 Pd    0.01182   -0.01156   -0.00206
 34 Pd    0.01315   -0.01447   -0.04580
 35 Pd    0.00371   -0.03129   -0.00857
 36 Au   -0.02436   -0.00949   -0.02764
 37 Pd   -0.04451    0.03342   -0.01205

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.336183    0.030655   10.227760    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095109    2.206236   10.185640    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598129    4.029822   10.902457    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806017    1.862529   10.925018    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249842    3.658473   11.636025    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466450    1.472672   11.642648    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947478    3.301064   12.549570    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145815    1.108500   12.563452    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708389    2.919074   13.336811    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891431    0.730943   13.344028    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379402    2.585431   14.130504    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595170    0.363142   14.117324    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055523    2.173142   14.964039    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281434   -0.002669   14.952073    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777970    1.818481   15.783199    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594545    4.043765   15.777114    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500414    1.453090   16.581638    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320375    3.666011   16.569890    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212867    1.071829   17.478659    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.962468    3.285296   17.596218    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906144    0.704990   18.230591    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.657396    2.947352   18.377111    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.605443    0.356343   19.032620    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.414606    2.544900   19.095911    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860020    4.384317   10.152343    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.720710    6.563898    9.986387    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383817    6.236232   10.882769    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011356    5.823714   11.660405    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.761670    5.502306   12.516735    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493093    5.127345   13.326364    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163184    4.777051   14.125683    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668479    6.601129   14.948562    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.853156    4.393838   14.986378    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386312    6.203703   15.759672    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.118556    5.877481   16.659076    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779368    5.519487   17.435065    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.440117    5.185637   18.335733    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.093989    4.772626   18.988074    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:29:50  -109.897156  -2.62
iter:   2 00:30:41  -110.136016  -3.31  -2.88
iter:   3 00:31:31  -109.883657c -3.63  -2.50
iter:   4 00:32:23  -109.866117c -4.27  -2.89
iter:   5 00:33:15  -109.860284c -4.66  -3.20
iter:   6 00:34:06  -109.859507c -4.89  -3.35
iter:   7 00:34:57  -109.858831c -4.94  -3.46
iter:   8 00:35:49  -109.859397c -5.25  -3.63
iter:   9 00:36:40  -109.858498c -5.58  -3.73
iter:  10 00:37:30  -109.859436c -5.64  -3.59
iter:  11 00:38:22  -109.858830c -5.87  -3.90
iter:  12 00:39:12  -109.859045c -6.08  -4.07c
iter:  13 00:40:04  -109.858627c -6.45  -4.16c
iter:  14 00:40:55  -109.858602c -6.58  -4.31c
iter:  15 00:41:47  -109.858795c -6.81  -4.41c
iter:  16 00:42:38  -109.858436c -7.05  -4.38c
iter:  17 00:43:30  -109.858592c -7.33  -4.44c
iter:  18 00:44:22  -109.858659c -7.45c -4.58c

Converged after 18 iterations.

Dipole moment: (-1.663313, -1.309942, 0.092372) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -191.899968
Potential:      +25.691250
External:        +0.000000
XC:             +60.292392
Entropy (-ST):   -2.162897
Local:           -2.860885
--------------------------
Free energy:   -110.940107
Extrapolated:  -109.858659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56439    1.46156
  0   285     -0.55649    1.42991
  0   286     -0.53884    1.35536
  0   287     -0.49511    1.15173

  1   284     -0.52801    1.30715
  1   285     -0.52007    1.27077
  1   286     -0.49989    1.17498
  1   287     -0.45572    0.95601


Fermi level: -0.46453

No gap

Forces in eV/Ang:
  0 Pd    0.01363   -0.01556   -0.02964
  1 Pd    0.02885   -0.00731    0.01311
  2 Pd   -0.01109   -0.00555   -0.01405
  3 Pd   -0.00716    0.00507    0.00444
  4 Pd   -0.00050   -0.01879    0.00384
  5 Pd    0.01813   -0.00449    0.01684
  6 Pd   -0.00182    0.00105    0.02254
  7 Pd    0.00897   -0.00281    0.01916
  8 Pd   -0.01753    0.04116    0.01434
  9 Pd    0.00930    0.00824    0.01457
 10 Pd   -0.00068    0.00330    0.00256
 11 Pd   -0.02804    0.02328   -0.00084
 12 Pd    0.00324   -0.00684    0.05339
 13 Pd   -0.02660   -0.00147    0.02235
 14 Pd    0.00616   -0.01792    0.00687
 15 Pd    0.01063    0.00377   -0.00490
 16 Au    0.01084   -0.01625   -0.04002
 17 Pd    0.00196    0.01523    0.00618
 18 Pd    0.01188    0.00055   -0.02289
 19 Au   -0.00214    0.01736    0.00975
 20 Pd   -0.00943    0.00560   -0.01783
 21 Au   -0.01512   -0.01353   -0.00365
 22 Pd   -0.01725   -0.02072   -0.02338
 23 Au    0.00316   -0.01093   -0.03510
 24 Pd    0.00686   -0.00087    0.00013
 25 Au    0.00720   -0.00203    0.01022
 26 Pd    0.01228   -0.00654   -0.03245
 27 Pd    0.01065    0.01639    0.01189
 28 Pd   -0.01097   -0.00986    0.02152
 29 Pd   -0.00563    0.01081   -0.01960
 30 Pd   -0.01745   -0.01159    0.00671
 31 Pd    0.00757   -0.01660    0.00614
 32 Au    0.02009   -0.00274    0.01109
 33 Pd    0.01459    0.00693   -0.01288
 34 Pd   -0.03084    0.00575   -0.02151
 35 Pd   -0.00951    0.00835    0.01316
 36 Au   -0.00069    0.00003   -0.03163
 37 Pd    0.01524    0.01587    0.00682

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.340710    0.029261   10.227744    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100035    2.204920   10.190774    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596538    4.029577   10.899920    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805135    1.863427   10.926549    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248323    3.655538   11.633826    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467795    1.472659   11.642780    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946767    3.301620   12.555546    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147273    1.107710   12.568616    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705904    2.924731   13.339216    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891884    0.731698   13.344582    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378841    2.586777   14.129168    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591640    0.366890   14.115344    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056133    2.172381   14.972714    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277667   -0.003800   14.954596    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778592    1.817016   15.785454    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595875    4.044024   15.778545    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.501644    1.452770   16.576286    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320897    3.667781   16.569400    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215055    1.072051   17.476007    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.962903    3.287332   17.600461    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906739    0.705184   18.226704    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.657070    2.946054   18.379076    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.603352    0.354211   19.026961    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.414669    2.542934   19.089401    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861576    4.384438   10.154750    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.724010    6.562587    9.985574    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.385080    6.236007   10.877150    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010101    5.824060   11.661415    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.759918    5.501673   12.518812    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492526    5.129023   13.322988    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160987    4.776060   14.125403    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669116    6.598464   14.948101    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.854603    4.392687   14.990301    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388699    6.203689   15.757404    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.116837    5.877941   16.655778    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778675    5.519283   17.436072    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.437830    5.185101   18.332783    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.092188    4.775686   18.986704    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:45:39  -109.957065  -3.34
iter:   2 00:46:30  -111.736178  -2.82  -2.66
iter:   3 00:47:22  -109.874451  -3.25  -2.09
iter:   4 00:48:14  -109.862445  -4.20  -3.23
iter:   5 00:49:05  -109.862727c -5.20  -3.45
iter:   6 00:49:57  -109.862332c -5.57  -3.60
iter:   7 00:50:48  -109.862245c -5.53  -3.72
iter:   8 00:51:40  -109.862617c -5.94  -3.91
iter:   9 00:52:30  -109.862182c -6.42  -4.07c
iter:  10 00:53:22  -109.862742c -6.25  -4.12c
iter:  11 00:54:13  -109.862436c -6.68  -4.17c
iter:  12 00:55:06  -109.862396c -7.11  -4.39c
iter:  13 00:55:53  -109.862409c -7.21  -4.46c
iter:  14 00:56:39  -109.862294c -7.37  -4.58c
iter:  15 00:57:24  -109.862315c -7.62c -4.80c

Converged after 15 iterations.

Dipole moment: (-1.722473, -1.192510, 0.080043) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -191.353372
Potential:      +25.218038
External:        +0.000000
XC:             +60.219259
Entropy (-ST):   -2.161756
Local:           -2.865362
--------------------------
Free energy:   -110.943193
Extrapolated:  -109.862315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56539    1.46366
  0   285     -0.55693    1.42981
  0   286     -0.53935    1.35553
  0   287     -0.49582    1.15291

  1   284     -0.52907    1.30982
  1   285     -0.52082    1.27207
  1   286     -0.49977    1.17211
  1   287     -0.45573    0.95367


Fermi level: -0.46500

No gap

Forces in eV/Ang:
  0 Pd    0.01513   -0.00901   -0.00592
  1 Pd    0.01453   -0.01040    0.01175
  2 Pd   -0.00157   -0.00912   -0.00537
  3 Pd    0.00728    0.00200    0.01334
  4 Pd    0.00658   -0.00465    0.00478
  5 Pd    0.00879   -0.00232    0.01586
  6 Pd   -0.00908    0.00003    0.01398
  7 Pd    0.00632   -0.00671    0.00569
  8 Pd   -0.00122    0.01644    0.00178
  9 Pd    0.00136    0.00712    0.01282
 10 Pd    0.00184    0.00525    0.00300
 11 Pd   -0.01630    0.00587   -0.01410
 12 Pd    0.00092   -0.00943    0.01630
 13 Pd   -0.00291   -0.00902    0.00067
 14 Pd    0.00448   -0.00594    0.00096
 15 Pd    0.00815    0.00391   -0.00895
 16 Au    0.00005   -0.00237   -0.01495
 17 Pd   -0.00048    0.01140    0.00802
 18 Pd    0.00427   -0.00547   -0.01000
 19 Au   -0.00549    0.01595    0.00927
 20 Pd   -0.01010   -0.00174   -0.00336
 21 Au   -0.01108   -0.00809   -0.00767
 22 Pd   -0.01567   -0.00937   -0.01516
 23 Au    0.00361   -0.00321   -0.02551
 24 Pd    0.00185    0.00309    0.00425
 25 Au   -0.00674    0.00053    0.01562
 26 Pd    0.01558   -0.00692   -0.01710
 27 Pd    0.00885    0.01153    0.00955
 28 Pd   -0.00901    0.00245    0.01273
 29 Pd    0.00136    0.00649   -0.01480
 30 Pd   -0.00711   -0.00688   -0.00047
 31 Pd    0.00447   -0.01188    0.00087
 32 Au    0.00183    0.00321    0.00916
 33 Pd   -0.00231    0.00193   -0.01668
 34 Pd   -0.01282    0.00090   -0.00856
 35 Pd   -0.01019    0.00888    0.01471
 36 Au    0.00580   -0.00043   -0.02007
 37 Pd    0.00685    0.01016    0.00824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.344795    0.028003   10.227730    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104480    2.203733   10.195407    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595103    4.029356   10.897630    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804340    1.864238   10.927931    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246952    3.652890   11.631842    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469009    1.472646   11.642900    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946125    3.302122   12.560938    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148589    1.106998   12.573276    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703662    2.929836   13.341387    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892293    0.732379   13.345082    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378336    2.587991   14.127962    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588455    0.370271   14.113557    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056684    2.171694   14.980543    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274269   -0.004821   14.956872    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779154    1.815693   15.787489    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597075    4.044258   15.779836    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.502754    1.452481   16.571457    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321368    3.669378   16.568958    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217029    1.072251   17.473615    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.963295    3.289169   17.604288    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907276    0.705359   18.223196    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.656776    2.944883   18.380849    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.601464    0.352287   19.021854    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.414725    2.541160   19.083526    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862981    4.384548   10.156922    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.726987    6.561403    9.984840    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.386219    6.235805   10.872081    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008968    5.824373   11.662326    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758337    5.501101   12.520687    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492014    5.130537   13.319941    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.159005    4.775165   14.125151    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669690    6.596058   14.947686    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.855909    4.391648   14.993842    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390853    6.203677   15.755358    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.115285    5.878356   16.652802    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778049    5.519100   17.436981    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.435766    5.184617   18.330121    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.090562    4.778446   18.985468    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:58:34  -109.927488  -3.44
iter:   2 00:59:21  -111.166794  -3.00  -2.75
iter:   3 01:00:08  -109.866659  -3.40  -2.16
iter:   4 01:00:54  -109.864063  -4.37  -3.48
iter:   5 01:01:43  -109.864110c -5.36  -3.39
iter:   6 01:02:30  -109.863920c -5.72  -3.64
iter:   7 01:03:18  -109.863845c -5.72  -3.79
iter:   8 01:04:05  -109.864135c -6.03  -3.95
iter:   9 01:04:52  -109.864087c -6.41  -4.12c
iter:  10 01:05:40  -109.863734c -6.42  -4.27c
iter:  11 01:06:27  -109.864149c -6.83  -4.42c
iter:  12 01:07:14  -109.863860c -7.12  -4.30c
iter:  13 01:07:54  -109.863933c -7.34  -4.59c
iter:  14 01:08:38  -109.863862c -7.51c -4.65c

Converged after 14 iterations.

Dipole moment: (-1.774271, -1.084756, 0.068938) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -190.887598
Potential:      +24.820992
External:        +0.000000
XC:             +60.145917
Entropy (-ST):   -2.160701
Local:           -2.862823
--------------------------
Free energy:   -110.944213
Extrapolated:  -109.863862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56612    1.46567
  0   285     -0.55709    1.42959
  0   286     -0.53960    1.35569
  0   287     -0.49623    1.15384

  1   284     -0.52987    1.31247
  1   285     -0.52128    1.27320
  1   286     -0.49940    1.16928
  1   287     -0.45555    0.95169


Fermi level: -0.46522

No gap

Forces in eV/Ang:
  0 Pd    0.01126   -0.00284    0.01141
  1 Pd   -0.00023   -0.01001    0.00702
  2 Pd    0.00911   -0.01405    0.00543
  3 Pd    0.02059   -0.00012    0.02058
  4 Pd    0.01562    0.00760    0.00801
  5 Pd    0.00369   -0.00318    0.01542
  6 Pd   -0.01764   -0.00094    0.00185
  7 Pd    0.00130   -0.00804   -0.01107
  8 Pd    0.01392   -0.00604   -0.01170
  9 Pd   -0.00445    0.00631    0.00939
 10 Pd    0.00682    0.00532    0.00079
 11 Pd   -0.00504   -0.01087   -0.02618
 12 Pd   -0.00076   -0.00857   -0.01879
 13 Pd    0.01828   -0.01617   -0.02041
 14 Pd    0.00244    0.00684   -0.00621
 15 Pd    0.00516    0.00155   -0.01549
 16 Au   -0.00911    0.01051    0.00952
 17 Pd   -0.00069    0.00449    0.01070
 18 Pd   -0.00374   -0.01079    0.00190
 19 Au   -0.00957    0.01506    0.00882
 20 Pd   -0.01604   -0.00393    0.00959
 21 Au   -0.00826   -0.00504   -0.01284
 22 Pd   -0.00990    0.00412   -0.00469
 23 Au    0.00358    0.00137   -0.01702
 24 Pd   -0.00749    0.00499    0.00395
 25 Au   -0.01925    0.00375    0.02080
 26 Pd    0.02088   -0.00828    0.00092
 27 Pd    0.01034    0.00958    0.00566
 28 Pd   -0.00821    0.01325    0.00537
 29 Pd    0.00838    0.00129   -0.01432
 30 Pd    0.00358   -0.00554   -0.00936
 31 Pd    0.00001   -0.00711   -0.00338
 32 Au   -0.01542    0.00841    0.00601
 33 Pd   -0.01582   -0.00000   -0.02171
 34 Pd    0.00138   -0.00342    0.00483
 35 Pd   -0.01556    0.01191    0.01492
 36 Au    0.01224   -0.00164   -0.01017
 37 Pd    0.00760    0.00318    0.01392

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.428    28.427   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    116.871   116.871   1.6% ||
Hamiltonian:                                19.241     0.106   0.0% |
 Atomic:                                     5.388     4.364   0.1% |
  XC Correction:                             1.024     1.024   0.0% |
 Calculate atomic Hamiltonians:              8.146     8.146   0.1% |
 Communicate:                                1.113     1.113   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.063     0.063   0.0% |
 XC 3D grid:                                 4.425     4.425   0.1% |
LCAO initialization:                        49.938     0.371   0.0% |
 LCAO eigensolver:                           4.077     0.001   0.0% |
  Calculate projections:                     0.044     0.044   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.003     0.003   0.0% |
  Orbital Layouts:                           0.335     0.335   0.0% |
  Potential matrix:                          3.651     3.651   0.0% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              44.521    44.521   0.6% |
 Set positions (LCAO WFS):                   0.969     0.218   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.488     0.488   0.0% |
  ST tci:                                    0.204     0.204   0.0% |
  mktci:                                     0.057     0.057   0.0% |
PWDescriptor:                                0.570     0.570   0.0% |
Redistribute:                                0.358     0.358   0.0% |
SCF-cycle:                                7071.244   414.964   5.7% |-|
 Davidson:                                5752.378  1057.556  14.4% |-----|
  Apply H:                                 629.969   615.975   8.4% |--|
   HMM T:                                   13.994    13.994   0.2% |
  Subspace diag:                           992.072     0.051   0.0% |
   calc_h_matrix:                          744.151   143.612   2.0% ||
    Apply H:                               600.540   585.834   8.0% |--|
     HMM T:                                 14.706    14.706   0.2% |
   diagonalize:                             16.401    16.401   0.2% |
   rotate_psi:                             231.468   231.468   3.2% ||
  calc. matrices:                         2067.291   852.491  11.6% |----|
   Apply H:                               1214.800  1186.442  16.2% |-----|
    HMM T:                                  28.359    28.359   0.4% |
  diagonalize:                             589.787   589.787   8.1% |--|
  rotate_psi:                              415.704   415.704   5.7% |-|
 Density:                                  550.967     0.010   0.0% |
  Atomic density matrices:                   1.871     1.871   0.0% |
  Mix:                                     220.626   220.626   3.0% ||
  Multipole moments:                         0.156     0.156   0.0% |
  Pseudo density:                          328.304   328.294   4.5% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              330.236     2.183   0.0% |
  Atomic:                                   61.676    40.418   0.6% |
   XC Correction:                           21.258    21.258   0.3% |
  Calculate atomic Hamiltonians:           169.360   169.360   2.3% ||
  Communicate:                               2.540     2.540   0.0% |
  Poisson:                                   1.154     1.154   0.0% |
  XC 3D grid:                               93.323    93.323   1.3% ||
 Orthonormalize:                            22.698     0.004   0.0% |
  calc_s_matrix:                             3.269     3.269   0.0% |
  inverse-cholesky:                          0.436     0.436   0.0% |
  projections:                              13.240    13.240   0.2% |
  rotate_psi_s:                              5.749     5.749   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      36.685    36.685   0.5% |
-------------------------------------------------------------------
Total:                                              7323.337 100.0%

Memory usage: 901.15 MiB
Date: Mon Mar 27 01:08:56 2023
