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

User:   lacmarco@node046.cluster
Date:   Thu Mar 23 07:29:28 2023
Arch:   x86_64
Pid:    75197
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 ...

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

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

Reference energy: -10760468.648328

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: 225.84 MiB
  Calculator: 689.54 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: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 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: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 Au     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 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 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 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 07:32:26  -178.989387
iter:   2 07:33:48  -169.147550  -1.25  -1.20
iter:   3 07:35:10  -170.810413  -1.59  -1.26
iter:   4 07:36:33  -168.547868  -1.31  -1.25
iter:   5 07:37:55  -153.445048  -0.70  -1.29
iter:   6 07:39:18  -149.048778  -1.33  -1.60
iter:   7 07:40:41  -141.737268  -1.87  -1.77
iter:   8 07:42:04  -139.124042  -1.95  -1.83
iter:   9 07:43:26  -138.416655  -2.31  -1.92
iter:  10 07:44:50  -138.354884  -2.36  -2.04
iter:  11 07:46:13  -138.578823c -2.98  -2.16
iter:  12 07:47:36  -138.179983  -3.16  -2.14
iter:  13 07:48:58  -137.947236  -3.35  -2.21
iter:  14 07:50:20  -137.789727  -2.89  -2.30
iter:  15 07:51:40  -137.778726c -3.45  -2.48
iter:  16 07:52:53  -137.781374c -3.84  -2.57
iter:  17 07:54:09  -137.799365c -3.96  -2.62
iter:  18 07:55:26  -137.715509c -3.41  -2.63
iter:  19 07:56:42  -137.708706c -4.16  -2.95
iter:  20 07:57:58  -137.704997c -4.80  -3.09
iter:  21 07:59:15  -137.704710c -4.96  -3.21
iter:  22 08:00:31  -137.705613c -4.82  -3.33
iter:  23 08:01:48  -137.703448c -5.19  -3.27
iter:  24 08:03:04  -137.702451c -5.95  -3.55
iter:  25 08:04:20  -137.702194c -6.17  -3.66
iter:  26 08:05:36  -137.702204c -5.79  -3.71
iter:  27 08:06:51  -137.702112c -6.12  -3.85
iter:  28 08:08:07  -137.701742c -6.62  -3.96
iter:  29 08:09:23  -137.702579c -6.58  -3.95
iter:  30 08:10:40  -137.701990c -6.72  -3.96
iter:  31 08:11:57  -137.701856c -6.75  -4.15c
iter:  32 08:13:14  -137.701941c -7.21  -4.36c
iter:  33 08:14:31  -137.701922c -7.47c -4.42c

Converged after 33 iterations.

Dipole moment: (-158.510404, -1.547490, -0.002504) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -234.074530
Potential:      +34.345583
External:        +0.000000
XC:             +66.511130
Entropy (-ST):   -2.561128
Local:           -3.203541
--------------------------
Free energy:   -138.982486
Extrapolated:  -137.701922

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39890    1.54171
  0   355     -0.38142    1.47704
  0   356     -0.36540    1.41286
  0   357     -0.33685    1.28791

  1   354     -0.32575    1.23626
  1   355     -0.30831    1.15242
  1   356     -0.29870    1.10514
  1   357     -0.28526    1.03835


Fermi level: -0.27759

No gap

Forces in eV/Ang:
  0 Au    0.10746   -0.09210   -0.19494
  1 Pd   -0.01735   -0.08563    0.23365
  2 Au    0.16328    0.26484   -0.45456
  3 Au   -0.07444   -0.30807   -0.58364
  4 Pd   -0.07240    0.03346   -0.22462
  5 Au    0.06586   -0.06087   -0.39238
  6 Au   -0.20730   -0.01458    0.11655
  7 Pd   -0.02776    0.14251    0.10501
  8 Pd    0.10007    0.00643    0.51469
  9 Pd    0.11932   -0.10197    0.27093
 10 Pd   -0.00091   -0.00546    0.11405
 11 Pd   -0.03342   -0.10331    0.29726
 12 Pd    0.11280   -0.04663   -0.20182
 13 Pd   -0.16833   -0.00586   -0.11696
 14 Pd    0.06664    0.11416   -0.17723
 15 Pd   -0.20960    0.07953   -0.07997
 16 Pd   -0.19579   -0.14455   -0.01794
 17 Au   -0.11580    0.03708   -0.16432
 18 Au   -0.07622   -0.25297    0.62084
 19 Pd    0.35654    0.13219    0.17758
 20 Au    0.11790    0.03177    0.41871
 21 Pd    0.11251    0.06769   -0.13291
 22 Pd    0.00477    0.04374   -0.45295
 23 Pd   -0.25765   -0.02373   -0.18095
 24 Pd    0.06242    0.07250    0.17883
 25 Pd    0.01479   -0.04562    0.35987
 26 Pd    0.05987    0.05412   -0.07051
 27 Pd   -0.08798   -0.07261   -0.05180
 28 Pd   -0.00211   -0.09609   -0.15697
 29 Au    0.03486    0.13129   -0.79963
 30 Pd   -0.25453   -0.13163    0.08999
 31 Pd    0.08366    0.29079    0.10459
 32 Au   -0.09411    0.08174    0.17071
 33 Pd   -0.04146   -0.06058    0.20275
 34 Pd    0.24365    0.06216    0.31226
 35 Pd   -0.06770   -0.07931    0.23824
 36 Pd   -0.01828   -0.01068   -0.05703
 37 Pd    0.07551    0.06959    0.08264
 38 Pd   -0.18614    0.10934    0.06401
 39 Pd    0.03881   -0.07078   -0.14237
 40 Pd    0.27306    0.12590   -0.09985
 41 Pd    0.17872   -0.12935   -0.01538
 42 Pd    0.07198   -0.02450    0.16487
 43 Pd   -0.05924   -0.15893    0.19749
 44 Pd   -0.25496    0.08099   -0.08461
 45 Pd   -0.06408   -0.05935   -0.07458
 46 Au    0.08262    0.15591    0.23731
 47 Pd    0.04032   -0.00332   -0.38674

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.291632   -0.009210    9.980506    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074337    2.190082   10.023365    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.604435    4.057333   10.773930    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.785477    1.801398   10.761023    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273646    3.667754   11.616311    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.492286    1.459677   11.599535    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.952935    3.296509   12.469815    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175703    1.113574   12.468661    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700521    2.932170   13.329015    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907259    0.722685   13.304639    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383202    2.564540   14.108338    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584765    0.356110   14.126659    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087352    2.193982   14.896138    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264053   -0.000586   14.904624    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799584    1.843621   15.717983    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567147    4.038802   15.727709    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.466121    1.451308   16.553298    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.269306    3.668116   16.538661    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.170857    1.074026   17.436564    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009319    3.311187   17.392237    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.907117    0.736059   18.235738    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701765    2.938295   18.180576    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588584    0.370815   18.967958    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357528    2.562713   18.995158    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877501    4.404540   10.017883    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667923    6.591373   10.035987    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184466    8.433551   10.812336    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374495    6.222233   10.814207    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871047    8.052090   11.623076    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.079558    5.876182   11.558811    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538584    7.682094   12.467159    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.777217    5.525692   12.468619    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.271475    7.336991   13.294618    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481554    5.124114   13.297822    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.998030    6.968592   14.128159    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171709    4.755800   14.120757    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664617    6.594867   14.910617    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878809    4.404249   14.924584    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.364679    6.240428   15.742108    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182360    8.421061   15.721469    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.103378    5.875643   16.545108    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.889130    8.048764   16.553555    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776049    5.494162   17.390967    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.558113    7.679365   17.394229    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.460204    5.138270   18.185405    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274477    7.322882   18.186408    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.186741    4.779322   19.036984    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.977697    6.962044   18.974579    ( 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 08:16:25  -145.625423  -1.54
iter:   2 08:17:43  -173.793916  -1.26  -1.81
iter:   3 08:19:02  -141.016812  -1.84  -1.50
iter:   4 08:20:21  -138.386451  -2.35  -2.08
iter:   5 08:21:40  -138.218016  -3.25  -2.43
iter:   6 08:22:58  -138.169119c -3.33  -2.53
iter:   7 08:24:16  -138.063785c -3.88  -2.54
iter:   8 08:25:35  -138.030801c -3.59  -2.73
iter:   9 08:26:54  -138.016919c -3.93  -2.90
iter:  10 08:28:12  -138.014166c -4.49  -3.07
iter:  11 08:29:29  -138.011730c -4.86  -3.15
iter:  12 08:30:46  -138.017358c -4.82  -3.22
iter:  13 08:32:04  -138.013485c -4.85  -3.25
iter:  14 08:33:22  -138.012150c -5.20  -3.32
iter:  15 08:34:41  -138.011405c -5.67  -3.56
iter:  16 08:35:58  -138.011137c -5.50  -3.62
iter:  17 08:37:09  -138.010483c -5.58  -3.80
iter:  18 08:38:09  -138.011662c -5.84  -3.88
iter:  19 08:39:08  -138.010462c -6.39  -3.85
iter:  20 08:40:08  -138.010709c -6.53  -3.95
iter:  21 08:41:08  -138.010528c -6.61  -4.06c
iter:  22 08:42:08  -138.010548c -6.73  -4.23c
iter:  23 08:43:25  -138.010426c -7.08  -4.31c
iter:  24 08:44:47  -138.010522c -7.13  -4.41c
iter:  25 08:46:10  -138.010251c -7.05  -4.44c
iter:  26 08:47:33  -138.010476c -7.46c -4.40c

Converged after 26 iterations.

Dipole moment: (-157.812450, -1.994393, 0.003876) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -243.173337
Potential:      +41.976183
External:        +0.000000
XC:             +67.680000
Entropy (-ST):   -2.555056
Local:           -3.215794
--------------------------
Free energy:   -139.288004
Extrapolated:  -138.010476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40434    1.52567
  0   355     -0.39072    1.47463
  0   356     -0.37013    1.39110
  0   357     -0.34584    1.28365

  1   354     -0.33581    1.23689
  1   355     -0.31749    1.14878
  1   356     -0.30612    1.09277
  1   357     -0.29447    1.03478


Fermi level: -0.28751

No gap

Forces in eV/Ang:
  0 Au    0.10719   -0.11194   -0.06649
  1 Pd   -0.02501   -0.04446    0.14407
  2 Au   -0.01954   -0.10654   -0.11311
  3 Au    0.08964   -0.01152   -0.15989
  4 Pd   -0.06700    0.08053   -0.09230
  5 Au   -0.12212    0.05564   -0.15956
  6 Au    0.11859    0.11150   -0.00242
  7 Pd   -0.10372   -0.03368    0.00802
  8 Pd    0.03290   -0.04050   -0.15287
  9 Pd    0.13915   -0.01991   -0.04473
 10 Pd   -0.04535   -0.07008   -0.03877
 11 Pd    0.02643   -0.00340   -0.01317
 12 Pd    0.00357   -0.08416    0.20382
 13 Pd   -0.07306    0.07247    0.08870
 14 Pd   -0.06972   -0.04010    0.10820
 15 Pd   -0.05010    0.07817    0.04836
 16 Pd    0.02738   -0.04554   -0.06086
 17 Au    0.08259   -0.05895    0.13878
 18 Au    0.01572   -0.01791    0.24153
 19 Pd    0.06083    0.01117    0.08787
 20 Au    0.00196    0.05172    0.11134
 21 Pd    0.05094    0.05139   -0.08184
 22 Pd    0.03281    0.00950   -0.23528
 23 Pd   -0.16669    0.08134   -0.15074
 24 Pd    0.09620   -0.04344    0.16411
 25 Pd   -0.00687    0.03870    0.16633
 26 Pd   -0.03176    0.00168    0.03669
 27 Pd    0.00994    0.04992    0.05626
 28 Pd   -0.05747    0.04289   -0.04531
 29 Au   -0.07762    0.08677   -0.29675
 30 Pd   -0.03990    0.07057    0.02732
 31 Pd   -0.06476   -0.05404    0.09631
 32 Au    0.06654   -0.09740   -0.09618
 33 Pd    0.01268   -0.06216    0.02357
 34 Pd    0.00703   -0.06949   -0.05918
 35 Pd    0.02852    0.12647   -0.05658
 36 Pd    0.02882   -0.01372    0.07649
 37 Pd   -0.01747    0.05087    0.01286
 38 Pd   -0.08778    0.06347    0.07235
 39 Pd   -0.00118    0.07983    0.14720
 40 Pd    0.04945   -0.04096   -0.00176
 41 Pd    0.04347   -0.01385    0.00590
 42 Pd    0.06881   -0.00766    0.13489
 43 Pd   -0.02546   -0.09485    0.12823
 44 Pd   -0.06811    0.01375   -0.02436
 45 Pd    0.00502   -0.08073   -0.06122
 46 Au   -0.03238    0.04499   -0.00616
 47 Pd    0.04558   -0.00484   -0.22840

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.307541   -0.025313    9.967369    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070821    2.182437   10.047022    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.606193    4.050987   10.748450    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.794597    1.792135   10.726506    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263567    3.678503   11.599246    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.478956    1.464963   11.569931    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.962228    3.309840   12.472487    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162250    1.113065   12.472322    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707114    2.927356   13.323340    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.927400    0.717640   13.306044    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377606    2.555789   14.106479    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587162    0.353061   14.132613    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090665    2.182451   14.916046    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.250786    0.008170   14.912545    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792714    1.841600   15.726766    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.555650    4.050435   15.731615    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.464498    1.442030   16.545363    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.276505    3.661816   16.551530    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.170847    1.065381   17.482062    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.025877    3.315928   17.407560    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.910361    0.743224   18.260086    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710892    2.946335   18.167133    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592737    0.373097   18.927506    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.330479    2.572105   18.972024    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890913    4.401049   10.042606    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667456    6.594966   10.065595    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182088    8.435137   10.815049    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373474    6.226519   10.819802    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863931    8.054913   11.613509    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.070906    5.890190   11.501973    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527197    7.687414   12.472809    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.771390    5.526459   12.483119    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.277256    7.327103   13.287147    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482056    5.114932   13.305883    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.005100    6.961635   14.128841    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173490    4.769321   14.119872    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.667693    6.592908   14.918565    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878586    4.412274   14.928269    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.349149    6.251013   15.752630    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.183203    8.429068   15.735932    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.116411    5.873817   16.542349    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899026    8.043767   16.553888    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786339    5.492596   17.411744    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.553476    7.663660   17.415018    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.445338    5.142024   18.180257    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273462    7.311449   18.176984    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.184867    4.788822   19.042273    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.984326    6.961364   18.936658    ( 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 08:49:32  -141.154839  -1.92
iter:   2 08:50:54  -157.048743  -1.61  -2.03
iter:   3 08:52:17  -139.881191  -2.12  -1.66
iter:   4 08:53:40  -138.219128  -2.70  -2.21
iter:   5 08:55:03  -138.153336  -3.39  -2.74
iter:   6 08:56:25  -138.132175c -3.83  -2.82
iter:   7 08:57:46  -138.128833c -4.44  -2.99
iter:   8 08:59:09  -138.113680c -4.12  -2.99
iter:   9 09:00:32  -138.117549c -4.84  -3.26
iter:  10 09:01:54  -138.112665c -5.09  -3.26
iter:  11 09:03:13  -138.112546c -5.07  -3.41
iter:  12 09:04:28  -138.112391c -5.23  -3.56
iter:  13 09:05:45  -138.112396c -5.69  -3.69
iter:  14 09:07:03  -138.112224c -5.90  -3.71
iter:  15 09:08:20  -138.112522c -5.83  -3.87
iter:  16 09:09:37  -138.111619c -6.15  -3.98
iter:  17 09:10:56  -138.111863c -6.21  -3.80
iter:  18 09:12:14  -138.111756c -6.48  -4.14c
iter:  19 09:13:31  -138.111721c -6.80  -4.23c
iter:  20 09:14:48  -138.111729c -6.82  -4.30c
iter:  21 09:16:06  -138.111750c -7.09  -4.39c
iter:  22 09:17:24  -138.111398c -7.06  -4.51c
iter:  23 09:18:42  -138.111716c -7.29  -4.28c
iter:  24 09:19:59  -138.111690c -7.59c -4.66c

Converged after 24 iterations.

Dipole moment: (-157.559206, -1.948158, 0.009363) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -244.401135
Potential:      +42.844426
External:        +0.000000
XC:             +67.920200
Entropy (-ST):   -2.544144
Local:           -3.203109
--------------------------
Free energy:   -139.383762
Extrapolated:  -138.111690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41144    1.52038
  0   355     -0.39888    1.47309
  0   356     -0.37449    1.37314
  0   357     -0.35325    1.27836

  1   354     -0.34308    1.23081
  1   355     -0.32549    1.14605
  1   356     -0.31466    1.09268
  1   357     -0.30268    1.03304


Fermi level: -0.29607

No gap

Forces in eV/Ang:
  0 Au    0.03004   -0.04765   -0.00957
  1 Pd   -0.00567   -0.01179    0.09321
  2 Au   -0.00426   -0.04439   -0.02572
  3 Au    0.00282    0.01270   -0.07490
  4 Pd    0.01470    0.02926    0.00952
  5 Au    0.01028   -0.01826   -0.09551
  6 Au   -0.00687   -0.01446    0.07355
  7 Pd   -0.03259   -0.00372    0.04330
  8 Pd   -0.01525   -0.03387   -0.14169
  9 Pd   -0.00877    0.03566   -0.06649
 10 Pd    0.01671    0.02442   -0.02724
 11 Pd   -0.00569    0.00929   -0.09400
 12 Pd   -0.02824    0.00305    0.08555
 13 Pd    0.07174   -0.00141    0.09232
 14 Pd   -0.02343   -0.02796    0.05392
 15 Pd    0.05020   -0.03189   -0.01347
 16 Pd    0.09218    0.04173   -0.10715
 17 Au    0.07109   -0.00848   -0.01357
 18 Au    0.00001    0.01168    0.12284
 19 Pd   -0.03296   -0.00148    0.06588
 20 Au   -0.03655    0.03534    0.04937
 21 Pd   -0.02926    0.00523   -0.02139
 22 Pd    0.02614    0.01052   -0.03844
 23 Pd   -0.08133    0.08471   -0.02957
 24 Pd    0.06698   -0.05351    0.05109
 25 Pd   -0.00787    0.02308    0.07207
 26 Pd   -0.02173    0.06210    0.02023
 27 Pd   -0.05292    0.00978    0.03139
 28 Pd   -0.03721    0.02973   -0.00322
 29 Au   -0.01228   -0.02175   -0.12158
 30 Pd    0.03691    0.08910    0.04389
 31 Pd   -0.02301   -0.05762    0.05299
 32 Au    0.02782    0.02635    0.03928
 33 Pd   -0.00745   -0.01990   -0.03735
 34 Pd   -0.06493   -0.01198   -0.10144
 35 Pd    0.01408   -0.00269   -0.04819
 36 Pd    0.01656    0.01346    0.05182
 37 Pd   -0.02134   -0.05011    0.02258
 38 Pd    0.04623    0.00534   -0.02702
 39 Pd   -0.01567    0.01003    0.05570
 40 Pd   -0.05599   -0.07332   -0.04005
 41 Pd   -0.03848    0.00779   -0.10130
 42 Pd   -0.00330   -0.00604    0.06988
 43 Pd    0.02199    0.00439    0.07568
 44 Pd    0.05298   -0.00500    0.05129
 45 Pd    0.02977   -0.03664   -0.00017
 46 Au   -0.04618   -0.00194   -0.02880
 47 Pd    0.01929    0.00236   -0.05558

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.316938   -0.036984    9.960607    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068938    2.177939   10.068276    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.607717    4.045933   10.733606    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.796686    1.788290   10.701317    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262120    3.685671   11.593706    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.477415    1.463316   11.545187    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.961735    3.311328   12.484283    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153964    1.113847   12.480190    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707827    2.921559   13.307836    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.932819    0.720077   13.300154    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378345    2.556675   14.103442    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586706    0.352465   14.124498    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088871    2.179299   14.930922    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.255217    0.010275   14.925958    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788372    1.838424   15.734631    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.557241    4.050053   15.730052    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.474542    1.443723   16.528603    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.286872    3.659348   16.551523    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.170087    1.062112   17.517038    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.029434    3.318318   17.422330    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.907479    0.750231   18.277458    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710521    2.949876   18.159312    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.597426    0.375564   18.906939    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.309677    2.585816   18.960017    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904171    4.393617   10.057921    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666417    6.598590   10.086855    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179116    8.444475   10.817805    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.365189    6.228267   10.825022    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856980    8.058724   11.608940    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.067272    5.892330   11.462338    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526579    7.699546   12.481143    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767554    5.521791   12.495203    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.281623    7.328813   13.292136    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480773    5.109177   13.305033    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.000672    6.958769   14.118456    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175193    4.771803   14.115510    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670572    6.594091   14.927121    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876401    4.408368   14.933127    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.349354    6.255667   15.752451    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181703    8.431868   15.745912    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.115083    5.864694   16.535212    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898277    8.042186   16.540166    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789376    5.491117   17.428393    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.554605    7.658447   17.432777    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.445947    5.143165   18.184946    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276565    7.302845   18.173685    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178959    4.792667   19.042174    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.989110    6.961466   18.915120    ( 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 09:21:51  -138.426419  -2.38
iter:   2 09:23:08  -139.534285  -2.68  -2.52
iter:   3 09:24:27  -138.425613  -3.01  -2.22
iter:   4 09:25:45  -138.163944  -3.78  -2.58
iter:   5 09:27:04  -138.160569c -4.16  -3.13
iter:   6 09:28:22  -138.155165c -4.52  -3.15
iter:   7 09:29:40  -138.153115c -4.73  -3.31
iter:   8 09:30:57  -138.153029c -5.14  -3.44
iter:   9 09:32:15  -138.152170c -5.22  -3.54
iter:  10 09:33:33  -138.154121c -5.39  -3.59
iter:  11 09:34:51  -138.151977c -5.78  -3.69
iter:  12 09:36:05  -138.152158c -6.04  -3.86
iter:  13 09:37:18  -138.152049c -6.19  -3.90
iter:  14 09:38:36  -138.152163c -6.32  -4.05c
iter:  15 09:39:52  -138.151921c -6.46  -4.19c
iter:  16 09:41:07  -138.152272c -6.70  -4.29c
iter:  17 09:42:23  -138.151934c -7.03  -4.31c
iter:  18 09:43:39  -138.152026c -7.27  -4.48c
iter:  19 09:44:54  -138.152018c -7.25  -4.54c
iter:  20 09:46:10  -138.152035c -7.47c -4.62c

Converged after 20 iterations.

Dipole moment: (-156.891650, -1.347010, 0.011000) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -245.009654
Potential:      +43.244303
External:        +0.000000
XC:             +68.072333
Entropy (-ST):   -2.536246
Local:           -3.190895
--------------------------
Free energy:   -139.420158
Extrapolated:  -138.152035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41888    1.52214
  0   355     -0.40501    1.46990
  0   356     -0.37885    1.36195
  0   357     -0.35840    1.27001

  1   354     -0.34789    1.22063
  1   355     -0.33172    1.14252
  1   356     -0.32123    1.09078
  1   357     -0.30817    1.02575


Fermi level: -0.30302

No gap

Forces in eV/Ang:
  0 Au   -0.00420   -0.00378    0.00381
  1 Pd   -0.01584    0.02505    0.03567
  2 Au    0.02912   -0.02045    0.01060
  3 Au    0.00311    0.01056   -0.02719
  4 Pd    0.02275   -0.00106    0.02893
  5 Au    0.04794   -0.01675   -0.05449
  6 Au   -0.03117   -0.03258    0.03874
  7 Pd   -0.01215   -0.00109    0.04608
  8 Pd   -0.00799   -0.02975   -0.07647
  9 Pd   -0.06066    0.04585   -0.01845
 10 Pd    0.01059    0.02239   -0.05651
 11 Pd    0.00317    0.02359   -0.07510
 12 Pd   -0.01258   -0.00160    0.04370
 13 Pd    0.06347   -0.01316    0.07280
 14 Pd    0.01511   -0.01551   -0.00526
 15 Pd    0.04471   -0.03201   -0.02493
 16 Pd    0.04613    0.02901   -0.05126
 17 Au    0.01839    0.00919   -0.02482
 18 Au   -0.01685    0.02737    0.06896
 19 Pd   -0.05162   -0.00451    0.05175
 20 Au   -0.01316   -0.00341    0.01967
 21 Pd   -0.04572   -0.01586   -0.00704
 22 Pd    0.00033    0.01873   -0.00401
 23 Pd   -0.02082    0.04642    0.01780
 24 Pd    0.01719   -0.03722    0.00109
 25 Pd   -0.02605    0.00825    0.03201
 26 Pd   -0.01820    0.00442    0.02719
 27 Pd   -0.02340    0.00387    0.04607
 28 Pd   -0.01260   -0.00749    0.00388
 29 Au   -0.00868   -0.02129   -0.02636
 30 Pd    0.04034    0.03029    0.04750
 31 Pd    0.00531   -0.00755    0.02306
 32 Au    0.01223    0.01911   -0.00324
 33 Pd   -0.01818    0.03271   -0.03892
 34 Pd   -0.04843   -0.00707   -0.07546
 35 Pd   -0.00743   -0.01401   -0.06166
 36 Pd   -0.00123    0.00146    0.03010
 37 Pd    0.02434   -0.04545    0.04684
 38 Pd    0.04023   -0.04905   -0.02032
 39 Pd    0.00770    0.00473    0.03016
 40 Pd   -0.03473   -0.03051   -0.03780
 41 Pd   -0.03696    0.02238   -0.07520
 42 Pd   -0.00651   -0.00051   -0.00404
 43 Pd    0.01874    0.02407    0.02288
 44 Pd    0.05280    0.00155    0.01894
 45 Pd    0.03090    0.00848    0.02406
 46 Au   -0.02118   -0.02240   -0.01188
 47 Pd   -0.00010    0.01722    0.00480

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.321895   -0.043901    9.956561    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.065204    2.179196   10.084834    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.613641    4.040872   10.725540    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.799038    1.786496   10.682227    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263575    3.689440   11.593391    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.482812    1.460763   11.523136    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.957401    3.308553   12.494857    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147311    1.114237   12.490896    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708075    2.914261   13.291394    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.928135    0.727146   13.296404    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379399    2.559174   14.093414    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587363    0.355329   14.111695    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087144    2.176144   14.945015    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264251    0.010137   14.942684    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788629    1.834971   15.737009    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562543    4.046815   15.725928    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484205    1.447051   16.513969    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.293760    3.659211   16.549050    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.166908    1.063472   17.547666    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.025779    3.319434   17.438071    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.905334    0.753001   18.290903    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704766    2.949831   18.153322    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.599554    0.379825   18.892437    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.295057    2.598860   18.955131    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.913227    4.385018   10.067104    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661855    6.601448   10.104125    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175075    8.448400   10.823258    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.358496    6.229882   10.834782    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851726    8.058820   11.606236    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.063515    5.892109   11.434910    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.530398    7.708550   12.492489    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766587    5.520130   12.505152    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.285553    7.331101   13.292427    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.477402    5.111127   13.300330    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.993318    6.955847   14.104128    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174584    4.772177   14.104764    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671668    6.594343   14.935650    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879871    4.401298   14.942992    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.352949    6.251102   15.750949    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182745    8.434531   15.755657    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.111901    5.857092   16.526224    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894142    8.044176   16.523875    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791062    5.490273   17.436482    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.557078    7.657849   17.445658    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.451603    5.144585   18.188365    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282155    7.299664   18.174893    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.173700    4.792139   19.041740    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.991690    6.964170   18.902344    ( 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 09:48:00  -138.327039  -2.46
iter:   2 09:49:14  -139.038946  -2.93  -2.63
iter:   3 09:50:17  -138.293073  -3.24  -2.32
iter:   4 09:51:16  -138.177013  -3.99  -2.71
iter:   5 09:52:15  -138.173651c -4.46  -3.20
iter:   6 09:53:14  -138.172829c -4.67  -3.26
iter:   7 09:54:12  -138.171489c -4.75  -3.40
iter:   8 09:55:11  -138.171403c -5.29  -3.51
iter:   9 09:56:22  -138.173372c -5.29  -3.63
iter:  10 09:57:43  -138.171147c -5.60  -3.63
iter:  11 09:59:04  -138.171190c -5.85  -3.69
iter:  12 10:00:25  -138.171450c -6.10  -3.92
iter:  13 10:01:46  -138.170915c -6.19  -3.98
iter:  14 10:03:07  -138.171293c -6.43  -4.11c
iter:  15 10:04:28  -138.171168c -6.55  -4.20c
iter:  16 10:05:49  -138.170847c -6.78  -4.35c
iter:  17 10:07:10  -138.170982c -7.10  -4.38c
iter:  18 10:08:31  -138.170989c -7.42c -4.56c

Converged after 18 iterations.

Dipole moment: (-156.727965, -0.777077, 0.010523) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -245.505391
Potential:      +43.584749
External:        +0.000000
XC:             +68.193668
Entropy (-ST):   -2.531002
Local:           -3.178514
--------------------------
Free energy:   -139.436490
Extrapolated:  -138.170989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42619    1.52820
  0   355     -0.40944    1.46517
  0   356     -0.38311    1.35596
  0   357     -0.36245    1.26266

  1   354     -0.35203    1.21352
  1   355     -0.33647    1.13817
  1   356     -0.32659    1.08940
  1   357     -0.31156    1.01448


Fermi level: -0.30866

No gap

Forces in eV/Ang:
  0 Au   -0.01292    0.01324    0.01181
  1 Pd   -0.01194    0.02091   -0.00400
  2 Au    0.02187    0.01323    0.01940
  3 Au   -0.00040   -0.01688    0.01657
  4 Pd    0.01036   -0.01116    0.02024
  5 Au    0.03012   -0.02131   -0.02151
  6 Au    0.00322   -0.00160    0.00972
  7 Pd    0.00432   -0.00922    0.02285
  8 Pd    0.00140   -0.00267   -0.03042
  9 Pd   -0.04306    0.01820    0.00993
 10 Pd   -0.00018    0.01444   -0.03578
 11 Pd    0.00814    0.01032   -0.03854
 12 Pd   -0.00271    0.00671    0.02621
 13 Pd    0.03232   -0.02099    0.03831
 14 Pd    0.02315   -0.00183   -0.02586
 15 Pd    0.02827   -0.02397   -0.02942
 16 Pd    0.00098    0.01497    0.00074
 17 Au   -0.01849   -0.00482   -0.03334
 18 Au   -0.01330    0.02768    0.02586
 19 Pd   -0.03919   -0.01251    0.02539
 20 Au   -0.00330   -0.01162   -0.00617
 21 Pd   -0.02711   -0.01271   -0.00905
 22 Pd   -0.01578    0.01878    0.00401
 23 Pd    0.00725    0.00951    0.03314
 24 Pd   -0.00650   -0.01524   -0.00473
 25 Pd   -0.01397   -0.01512    0.00534
 26 Pd   -0.00570    0.00794    0.01090
 27 Pd   -0.01908   -0.00314    0.01782
 28 Pd    0.00096    0.00387    0.01293
 29 Au    0.01858   -0.03358    0.02708
 30 Pd    0.01265   -0.00223    0.02949
 31 Pd    0.00382   -0.00889    0.00098
 32 Au   -0.00432    0.01386    0.02232
 33 Pd   -0.02422    0.02988   -0.01099
 34 Pd   -0.00769   -0.00031   -0.02110
 35 Pd   -0.00928   -0.01848   -0.02862
 36 Pd   -0.00959    0.00609    0.00748
 37 Pd    0.02180   -0.02488    0.01448
 38 Pd    0.02397   -0.03377   -0.01559
 39 Pd    0.00424   -0.00748    0.00417
 40 Pd    0.00063    0.01178   -0.01818
 41 Pd   -0.01188    0.01553   -0.02702
 42 Pd   -0.00238    0.01077   -0.04007
 43 Pd    0.00960    0.01789   -0.01765
 44 Pd    0.01316    0.00990   -0.01486
 45 Pd    0.01888    0.02424    0.02003
 46 Au    0.00883   -0.01214    0.00854
 47 Pd   -0.00901    0.01010    0.01696

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.321852   -0.044309    9.956981    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.062864    2.181769   10.088595    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.617338    4.040893   10.725863    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.799838    1.783995   10.679705    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264927    3.689275   11.595537    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.487075    1.457690   11.515033    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.957636    3.308346   12.498486    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145972    1.112920   12.496042    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708353    2.912233   13.282846    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.922439    0.730845   13.296332    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379458    2.561310   14.086721    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588610    0.357177   14.103777    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086304    2.176093   14.952469    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270138    0.007741   14.951618    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791132    1.833745   15.735022    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567221    4.043310   15.721544    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486803    1.449640   16.510445    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.293491    3.658188   16.544871    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.164730    1.067256   17.558429    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.020181    3.318055   17.444986    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.904270    0.752520   18.293361    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700336    2.948494   18.150539    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598241    0.383108   18.888974    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.292015    2.603363   18.957584    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.914940    4.380966   10.069305    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659199    6.600331   10.109173    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173338    8.450637   10.825910    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.354498    6.230063   10.839231    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850379    8.059806   11.607192    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.064830    5.887981   11.431249    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532728    7.710834   12.498705    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766407    5.517973   12.507869    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.286193    7.333021   13.295269    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.473694    5.114823   13.297976    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.990647    6.954884   14.097935    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173535    4.770443   14.098637    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670885    6.595223   14.938839    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883006    4.396754   14.946747    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.356566    6.246367   15.748824    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.183328    8.434471   15.758993    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.111290    5.856571   16.522026    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891851    8.046489   16.516865    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791365    5.491442   17.433913    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.558778    7.659599   17.446803    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.454289    5.146148   18.187288    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285791    7.301557   18.177363    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.173446    4.790720   19.042547    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.991346    6.965916   18.900743    ( 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 10:10:30  -138.272474  -3.10
iter:   2 10:11:51  -139.537534  -3.00  -2.73
iter:   3 10:13:13  -138.183105  -3.39  -2.21
iter:   4 10:14:35  -138.176926  -4.41  -3.25
iter:   5 10:15:57  -138.176561c -5.16  -3.36
iter:   6 10:17:19  -138.175349c -5.35  -3.50
iter:   7 10:18:41  -138.175308c -5.39  -3.60
iter:   8 10:20:02  -138.175496c -5.69  -3.81
iter:   9 10:21:23  -138.175239c -6.06  -3.95
iter:  10 10:22:41  -138.175932c -6.22  -4.06c
iter:  11 10:23:50  -138.175235c -6.29  -3.98
iter:  12 10:25:08  -138.175337c -6.67  -4.27c
iter:  13 10:26:25  -138.175216c -6.91  -4.35c
iter:  14 10:27:40  -138.175132c -6.95  -4.50c
iter:  15 10:28:56  -138.175125c -7.26  -4.61c
iter:  16 10:30:13  -138.175126c -7.58c -4.66c

Converged after 16 iterations.

Dipole moment: (-156.614725, -0.483494, 0.010083) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -245.628131
Potential:      +43.688627
External:        +0.000000
XC:             +68.207020
Entropy (-ST):   -2.530654
Local:           -3.177315
--------------------------
Free energy:   -139.440453
Extrapolated:  -138.175126

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42866    1.53290
  0   355     -0.41013    1.46330
  0   356     -0.38411    1.35525
  0   357     -0.36319    1.26068

  1   354     -0.35314    1.21327
  1   355     -0.33725    1.13626
  1   356     -0.32771    1.08919
  1   357     -0.31154    1.00858


Fermi level: -0.30983

No gap

Forces in eV/Ang:
  0 Au   -0.00563    0.00183    0.00908
  1 Pd   -0.00272    0.00921   -0.00763
  2 Au    0.00168   -0.00173    0.00934
  3 Au    0.00060   -0.00681    0.01972
  4 Pd    0.00025   -0.00856    0.00474
  5 Au    0.00724   -0.00505   -0.01280
  6 Au    0.00440   -0.01063    0.00088
  7 Pd    0.01349    0.00376    0.00900
  8 Pd    0.00681    0.00358    0.00287
  9 Pd   -0.01009   -0.00167    0.02647
 10 Pd   -0.00373   -0.01224   -0.00769
 11 Pd    0.00837    0.00827    0.00261
 12 Pd    0.00319    0.00320   -0.00474
 13 Pd   -0.00657    0.00307    0.00558
 14 Pd    0.01190    0.00414   -0.02615
 15 Pd   -0.00036   -0.00554   -0.02157
 16 Pd   -0.01174   -0.00705    0.00764
 17 Au   -0.01799    0.00193   -0.00622
 18 Au   -0.00705    0.00716    0.01262
 19 Pd   -0.00670   -0.00405    0.00054
 20 Au   -0.00380   -0.00330   -0.01588
 21 Pd   -0.00319    0.00864   -0.01290
 22 Pd   -0.01246    0.00958   -0.00668
 23 Pd    0.00139    0.00411    0.01431
 24 Pd    0.00035   -0.01006   -0.00635
 25 Pd   -0.00685   -0.00786    0.00280
 26 Pd   -0.00257   -0.01777    0.00643
 27 Pd    0.01384    0.00885    0.00590
 28 Pd    0.00241   -0.00867    0.01178
 29 Au    0.00092    0.00353    0.03207
 30 Pd   -0.00789   -0.01757    0.00330
 31 Pd    0.00531    0.00820   -0.00563
 32 Au   -0.00277   -0.00430    0.00941
 33 Pd   -0.00983    0.01390    0.00645
 34 Pd    0.01316    0.00093    0.00911
 35 Pd   -0.00221   -0.00700    0.00198
 36 Pd   -0.00486    0.00094   -0.01041
 37 Pd    0.00473   -0.00162   -0.00405
 38 Pd    0.00549   -0.00904    0.00037
 39 Pd    0.00134   -0.00431   -0.00575
 40 Pd    0.01133    0.00823   -0.00427
 41 Pd    0.00735    0.00863    0.00869
 42 Pd    0.00053    0.00384   -0.03558
 43 Pd    0.00502    0.00906   -0.02264
 44 Pd   -0.00699    0.00426   -0.02332
 45 Pd   -0.00559    0.01429    0.00409
 46 Au    0.00746    0.00250   -0.00073
 47 Pd    0.00028    0.00082    0.00150

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.908    32.908   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    142.430   142.430   1.3% ||
Hamiltonian:                                19.008     0.126   0.0% |
 Atomic:                                     2.822     1.270   0.0% |
  XC Correction:                             1.551     1.551   0.0% |
 Calculate atomic Hamiltonians:             10.872    10.872   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.068     0.068   0.0% |
 XC 3D grid:                                 5.116     5.116   0.0% |
LCAO initialization:                        98.762     0.372   0.0% |
 LCAO eigensolver:                           6.854     0.002   0.0% |
  Calculate projections:                     0.047     0.047   0.0% |
  DenseAtomicCorrection:                     0.045     0.045   0.0% |
  Distribute overlap matrix:                 0.418     0.418   0.0% |
  Orbital Layouts:                           0.465     0.465   0.0% |
  Potential matrix:                          5.823     5.823   0.1% |
  Sum over cells:                            0.054     0.054   0.0% |
 LCAO to grid:                              90.191    90.191   0.8% |
 Set positions (LCAO WFS):                   1.345     0.306   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.717     0.717   0.0% |
  ST tci:                                    0.256     0.256   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.727     0.727   0.0% |
Redistribute:                                0.057     0.057   0.0% |
SCF-cycle:                               10529.011   142.890   1.3% ||
 Davidson:                                9094.716  1615.610  14.9% |-----|
  Apply H:                                 935.358   917.793   8.4% |--|
   HMM T:                                   17.566    17.566   0.2% |
  Subspace diag:                          1502.673     0.040   0.0% |
   calc_h_matrix:                         1126.542   229.548   2.1% ||
    Apply H:                               896.994   878.804   8.1% |--|
     HMM T:                                 18.190    18.190   0.2% |
   diagonalize:                             30.398    30.398   0.3% |
   rotate_psi:                             345.693   345.693   3.2% ||
  calc. matrices:                         3280.124  1439.871  13.2% |----|
   Apply H:                               1840.253  1805.304  16.6% |------|
    HMM T:                                  34.949    34.949   0.3% |
  diagonalize:                            1126.065  1126.065  10.4% |---|
  rotate_psi:                              634.886   634.886   5.8% |-|
 Density:                                  809.704     0.010   0.0% |
  Atomic density matrices:                   2.160     2.160   0.0% |
  Mix:                                     329.404   329.404   3.0% ||
  Multipole moments:                         0.159     0.159   0.0% |
  Pseudo density:                          477.971   477.963   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              450.486     2.647   0.0% |
  Atomic:                                   86.010    51.562   0.5% |
   XC Correction:                           34.448    34.448   0.3% |
  Calculate atomic Hamiltonians:           250.806   250.806   2.3% ||
  Communicate:                               0.061     0.061   0.0% |
  Poisson:                                   1.298     1.298   0.0% |
  XC 3D grid:                              109.665   109.665   1.0% |
 Orthonormalize:                            31.215     0.003   0.0% |
  calc_s_matrix:                             5.032     5.032   0.0% |
  inverse-cholesky:                          0.480     0.480   0.0% |
  projections:                              17.638    17.638   0.2% |
  rotate_psi_s:                              8.062     8.062   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      45.209    45.209   0.4% |
-------------------------------------------------------------------
Total:                                             10868.114 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 10:30:36 2023
