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

User:   lacmarco@node026.cluster
Date:   Thu Mar 23 21:45:29 2023
Arch:   x86_64
Pid:    54825
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: -10381091.531122

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: 223.18 MiB
  Calculator: 693.77 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: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 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: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                AAu            PPd                
          Au             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Au                
          Pd                                      
                          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 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     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 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 21:49:34  -177.628727
iter:   2 21:50:47  -168.868238  -1.30  -1.21
iter:   3 21:51:59  -185.325576  -1.42  -1.26
iter:   4 21:53:16  -158.523407  -1.49  -1.21
iter:   5 21:54:22  -147.502055  -0.68  -1.33
iter:   6 21:55:31  -142.101512  -1.72  -1.68
iter:   7 21:56:51  -140.413304  -2.17  -1.79
iter:   8 21:57:53  -140.269779  -1.99  -1.83
iter:   9 21:58:54  -137.987840  -2.69  -1.89
iter:  10 21:59:54  -137.653232  -2.60  -1.98
iter:  11 22:01:06  -137.448806  -2.61  -2.06
iter:  12 22:02:27  -137.399008c -2.86  -2.16
iter:  13 22:03:47  -137.347199c -2.96  -2.22
iter:  14 22:05:05  -137.644456c -3.09  -2.32
iter:  15 22:06:16  -137.358946c -3.16  -2.31
iter:  16 22:07:26  -137.096529  -3.83  -2.38
iter:  17 22:08:37  -137.068735c -3.88  -2.68
iter:  18 22:09:48  -137.054320c -4.27  -2.87
iter:  19 22:10:58  -137.052540c -4.29  -3.00
iter:  20 22:12:09  -137.052017c -4.72  -3.16
iter:  21 22:13:19  -137.049759c -4.75  -3.27
iter:  22 22:14:29  -137.049624c -5.22  -3.55
iter:  23 22:15:39  -137.049626c -5.80  -3.68
iter:  24 22:16:44  -137.050250c -5.77  -3.60
iter:  25 22:17:39  -137.049395c -6.04  -3.67
iter:  26 22:18:39  -137.049456c -6.28  -3.90
iter:  27 22:19:39  -137.049362c -6.45  -4.01c
iter:  28 22:20:39  -137.049325c -6.73  -4.09c
iter:  29 22:21:34  -137.049199c -6.78  -4.21c
iter:  30 22:22:35  -137.049774c -6.57  -4.23c
iter:  31 22:23:35  -137.049180c -7.03  -4.02c
iter:  32 22:24:35  -137.049209c -7.50c -4.36c

Converged after 32 iterations.

Dipole moment: (-157.167783, -0.160299, 0.108070) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -219.541037
Potential:      +18.683240
External:        +0.000000
XC:             +68.595343
Entropy (-ST):   -2.625259
Local:           -3.474125
--------------------------
Free energy:   -138.361839
Extrapolated:  -137.049209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39691    1.50730
  0   358     -0.39064    1.48368
  0   359     -0.36391    1.37489
  0   360     -0.32902    1.21617

  1   357     -0.32554    1.19956
  1   358     -0.30294    1.08905
  1   359     -0.29081    1.02861
  1   360     -0.28604    1.00474


Fermi level: -0.28509

No gap

Forces in eV/Ang:
  0 Au   -0.00230   -0.01729   -0.00482
  1 Pd    0.03601   -0.02807    0.39399
  2 Pd    0.16119    0.02557    0.18815
  3 Pd   -0.00169   -0.13167    0.15978
  4 Pd   -0.08351    0.07088   -0.20770
  5 Pd   -0.10060    0.18215   -0.29519
  6 Pd   -0.08448    0.02871   -0.09077
  7 Pd   -0.01899    0.07369   -0.08609
  8 Pd    0.01940    0.12347   -0.34630
  9 Pd   -0.00642   -0.11920   -0.46192
 10 Pd    0.14160    0.15560   -0.24274
 11 Au    0.09956   -0.23284   -0.32113
 12 Au   -0.37969    0.15877   -0.43676
 13 Pd    0.00919   -0.22325   -0.16074
 14 Au   -0.01830   -0.00964    0.00144
 15 Au    0.22372    0.32400   -0.20227
 16 Au    0.40141   -0.21187    0.48667
 17 Pd    0.07714    0.16455    0.17868
 18 Pd   -0.07675   -0.15291    0.54407
 19 Au   -0.20474    0.04185    0.97913
 20 Pd    0.07502   -0.17325    0.23495
 21 Pd    0.12743   -0.10731    0.37985
 22 Pd   -0.13201    0.01951   -0.31905
 23 Pd   -0.04632    0.13188   -0.31513
 24 Au    0.00877    0.00783   -0.00577
 25 Pd    0.02971   -0.03319    0.38737
 26 Pd    0.14013   -0.01424    0.18175
 27 Pd    0.03660   -0.15046    0.17579
 28 Pd   -0.10859   -0.01188   -0.30828
 29 Pd   -0.15620    0.13072   -0.15474
 30 Pd   -0.02905   -0.13216   -0.02141
 31 Pd    0.00772    0.11497    0.06032
 32 Pd    0.01621   -0.13003   -0.11876
 33 Pd    0.11190    0.00922   -0.13171
 34 Pd   -0.01373   -0.24729   -0.05744
 35 Pd   -0.03645    0.13278    0.00556
 36 Pd    0.04763    0.04883   -0.26455
 37 Pd   -0.12373    0.33773   -0.52376
 38 Pd   -0.02279    0.05051   -0.04974
 39 Au   -0.13790   -0.41014    0.07471
 40 Pd   -0.11133   -0.00498    0.00568
 41 Pd    0.07191   -0.26189    0.30290
 42 Au    0.02199    0.29559    0.76716
 43 Pd    0.19661   -0.06786    0.32801
 44 Pd    0.22759    0.04581    0.06795
 45 Pd   -0.03345   -0.08333   -0.02311
 46 Pd   -0.19763    0.12773   -0.37546
 47 Pd   -0.15432    0.14733   -0.34083

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.280656   -0.001729    9.999518    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079673    2.195838   10.039399    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604225    4.033406   10.838202    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792751    1.819038   10.835365    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272535    3.671497   11.618003    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475640    1.483979   11.609254    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965217    3.300839   12.449083    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176580    1.106692   12.449551    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692454    2.943873   13.242916    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894686    0.720961   13.231355    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397453    2.580646   14.072659    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.598063    0.343157   14.064820    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.038103    2.214522   14.872644    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281805   -0.022325   14.900246    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791091    1.831240   15.735850    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.610478    4.063249   15.715479    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.525841    1.444576   16.603760    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288600    3.680863   16.572961    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170804    1.084031   17.428887    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.953191    3.302152   17.472392    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902829    0.715557   18.217362    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703257    2.920796   18.231851    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574906    0.368392   18.981347    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378660    2.578274   18.981740    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.872135    4.398074    9.999423    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669416    6.592616   10.038737    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192492    8.426715   10.837562    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386953    6.214448   10.836966    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860399    8.060510   11.607945    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060452    5.876125   11.623299    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.561133    7.682042   12.456019    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769624    5.508110   12.464192    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282507    7.315813   13.265670    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496889    5.131093   13.264376    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972292    6.937647   14.091189    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174834    4.777009   14.097489    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671207    6.600818   14.889864    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858885    4.431063   14.863944    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381014    6.234545   15.730732    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.164689    8.387125   15.743177    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064939    5.862555   16.555661    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878449    8.035510   16.585383    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.771051    5.526172   17.451195    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583698    7.688471   17.407281    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.508459    5.134753   18.200661    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.277541    7.320484   18.191555    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.158716    4.776504   18.975707    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.958233    6.977109   18.979169    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:26:21  -149.440113  -1.23
iter:   2 22:27:25  -197.827775  -1.09  -1.74
iter:   3 22:28:28  -143.303239  -1.75  -1.36
iter:   4 22:29:31  -138.580563  -2.11  -1.96
iter:   5 22:30:31  -137.859956  -2.81  -2.22
iter:   6 22:31:31  -137.628673  -2.52  -2.38
iter:   7 22:32:35  -137.643436c -3.40  -2.54
iter:   8 22:33:38  -137.553319c -3.53  -2.49
iter:   9 22:34:41  -137.445570c -4.01  -2.59
iter:  10 22:35:44  -137.431871c -3.97  -2.80
iter:  11 22:36:41  -137.429596c -4.56  -2.95
iter:  12 22:37:44  -137.424032c -4.72  -3.02
iter:  13 22:38:47  -137.422871c -4.28  -3.14
iter:  14 22:39:49  -137.423589c -4.92  -3.34
iter:  15 22:40:51  -137.441828c -4.86  -3.36
iter:  16 22:41:50  -137.421461c -5.08  -3.07
iter:  17 22:42:53  -137.421197c -5.36  -3.64
iter:  18 22:43:51  -137.421360c -5.66  -3.75
iter:  19 22:44:47  -137.421082c -5.86  -3.75
iter:  20 22:45:40  -137.420989c -6.00  -3.87
iter:  21 22:46:37  -137.420885c -5.97  -3.98
iter:  22 22:48:02  -137.420909c -6.37  -3.80
iter:  23 22:49:33  -137.420867c -6.95  -4.11c
iter:  24 22:51:00  -137.420762c -6.91  -4.22c
iter:  25 22:52:26  -137.420793c -6.74  -4.40c
iter:  26 22:53:49  -137.420805c -7.21  -4.58c
iter:  27 22:55:07  -137.420769c -7.37  -4.65c
iter:  28 22:56:28  -137.420820c -7.25  -4.74c
iter:  29 22:57:49  -137.420752c -7.88c -4.79c

Converged after 29 iterations.

Dipole moment: (-160.018760, 0.180083, 0.092678) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -230.409554
Potential:      +28.290693
External:        +0.000000
XC:             +69.461457
Entropy (-ST):   -2.628051
Local:           -3.449323
--------------------------
Free energy:   -138.734777
Extrapolated:  -137.420752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40211    1.49805
  0   358     -0.39360    1.46536
  0   359     -0.36548    1.34832
  0   360     -0.33546    1.21025

  1   357     -0.33186    1.19302
  1   358     -0.30477    1.05991
  1   359     -0.29932    1.03276
  1   360     -0.29276    0.99995


Fermi level: -0.29277

No gap

Forces in eV/Ang:
  0 Au    0.02663   -0.04915    0.02568
  1 Pd    0.03340   -0.02651    0.19977
  2 Pd    0.03495    0.02940    0.00635
  3 Pd    0.02405   -0.00951   -0.03634
  4 Pd    0.00723    0.04291   -0.17168
  5 Pd   -0.01320    0.03857   -0.23266
  6 Pd   -0.04579    0.11292   -0.09111
  7 Pd   -0.12541   -0.06347   -0.09460
  8 Pd    0.00968   -0.01635   -0.00385
  9 Pd    0.00393   -0.06416    0.05530
 10 Pd   -0.13363   -0.01024   -0.04648
 11 Au   -0.04078    0.09515    0.02392
 12 Au    0.10228   -0.03985    0.22346
 13 Pd    0.00384   -0.02662   -0.02701
 14 Au   -0.07619    0.09313   -0.00961
 15 Au   -0.13047   -0.04964    0.06222
 16 Au    0.02333   -0.02496   -0.28364
 17 Pd    0.07879   -0.02430   -0.08809
 18 Pd    0.19124   -0.08178    0.23543
 19 Au    0.13273   -0.12152    0.31951
 20 Pd   -0.03309   -0.01690    0.05667
 21 Pd    0.00811    0.04703    0.05238
 22 Pd   -0.08984   -0.03434   -0.01713
 23 Pd    0.00918    0.14826    0.01113
 24 Au    0.04561   -0.00202    0.03634
 25 Pd    0.02735   -0.04136    0.20981
 26 Pd   -0.01377   -0.05785   -0.02114
 27 Pd    0.03230   -0.02327    0.01137
 28 Pd   -0.01559   -0.04742   -0.24710
 29 Pd   -0.04033    0.01937   -0.15174
 30 Pd    0.04137    0.02160   -0.09607
 31 Pd   -0.04968    0.05332   -0.08004
 32 Pd    0.00229   -0.01586   -0.04770
 33 Pd    0.07449    0.02530   -0.06153
 34 Pd   -0.03315    0.04060   -0.04857
 35 Pd   -0.07254    0.10191   -0.04835
 36 Pd   -0.01371   -0.01270    0.07345
 37 Pd    0.00470   -0.01408    0.12803
 38 Pd   -0.06319    0.00445   -0.04818
 39 Au    0.01632    0.17760   -0.06920
 40 Pd    0.10328   -0.15874   -0.07255
 41 Pd    0.07911   -0.01034   -0.14249
 42 Au    0.13654   -0.15622    0.31112
 43 Pd    0.14955   -0.12723    0.18962
 44 Pd    0.01129    0.02757    0.04114
 45 Pd   -0.05598   -0.00878    0.07955
 46 Pd   -0.16036    0.16911   -0.03627
 47 Pd   -0.20216    0.08352   -0.03627

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.283589   -0.007656   10.002285    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084279    2.192195   10.071199    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.611986    4.037314   10.843395    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795410    1.814834   10.835093    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271357    3.678001   11.593791    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471762    1.492645   11.576116    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958066    3.314193   12.436698    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162055    1.101324   12.436885    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694002    2.944979   13.234236    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894974    0.710923   13.226558    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385831    2.583203   14.061662    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595858    0.348288   14.059855    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.040536    2.213832   14.887315    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282454   -0.030630   14.893387    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.782105    1.841460   15.734806    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.601167    4.065395   15.717642    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.538020    1.436729   16.583524    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299278    3.682055   16.567333    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190435    1.071212   17.468264    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.963208    3.289513   17.531566    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900903    0.709533   18.229317    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707202    2.923517   18.246776    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561681    0.365003   18.971826    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378587    2.598051   18.975482    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.877461    4.398034   10.003363    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673192    6.587186   10.071507    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.194284    8.419885   10.839519    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391449    6.208253   10.842429    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856063    8.054906   11.572875    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052206    5.881413   11.602586    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.565083    7.681317   12.444729    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764233    5.516832   12.456648    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283149    7.310937   13.257490    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.507914    5.134152   13.254334    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968245    6.936313   14.084371    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165827    4.791606   14.092196    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670803    6.600556   14.891805    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856465    4.437528   14.865834    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373380    6.236247   15.724141    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.163236    8.397284   15.737191    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.073877    5.844625   16.547655    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.889039    8.028112   16.576608    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.786896    5.515683   17.504379    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.605163    7.672578   17.436371    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.515146    5.138938   18.206896    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270462    7.317513   18.199931    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.136015    4.798522   18.962694    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.931872    6.989989   18.966982    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:59:53  -143.479641  -1.81
iter:   2 23:01:14  -182.685778  -1.27  -1.86
iter:   3 23:02:36  -141.154260  -1.86  -1.45
iter:   4 23:03:57  -138.002780  -2.38  -2.11
iter:   5 23:05:19  -137.697583  -3.17  -2.52
iter:   6 23:06:42  -137.637002  -3.63  -2.68
iter:   7 23:08:04  -137.601791c -3.59  -2.74
iter:   8 23:09:25  -137.556608c -4.50  -2.76
iter:   9 23:10:46  -137.546608c -4.12  -3.00
iter:  10 23:12:06  -137.544519c -4.54  -3.17
iter:  11 23:13:32  -137.543189c -5.15  -3.28
iter:  12 23:14:54  -137.542037c -4.90  -3.36
iter:  13 23:16:15  -137.543479c -5.27  -3.49
iter:  14 23:17:35  -137.541692c -5.43  -3.52
iter:  15 23:18:56  -137.541121c -5.82  -3.58
iter:  16 23:20:17  -137.541012c -5.77  -3.81
iter:  17 23:21:37  -137.541215c -6.00  -3.95
iter:  18 23:22:59  -137.541145c -6.51  -4.02c
iter:  19 23:24:19  -137.540994c -6.57  -4.09c
iter:  20 23:25:37  -137.541152c -6.77  -4.19c
iter:  21 23:26:53  -137.540860c -6.58  -4.15c
iter:  22 23:28:07  -137.540900c -7.20  -4.34c
iter:  23 23:29:19  -137.540892c -7.19  -4.47c
iter:  24 23:30:34  -137.540925c -7.28  -4.62c
iter:  25 23:31:49  -137.540959c -7.60c -4.90c

Converged after 25 iterations.

Dipole moment: (-160.032667, 0.042121, 0.085970) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -234.068337
Potential:      +31.237597
External:        +0.000000
XC:             +70.048185
Entropy (-ST):   -2.617202
Local:           -3.449804
--------------------------
Free energy:   -138.849560
Extrapolated:  -137.540959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40894    1.49135
  0   358     -0.39929    1.45390
  0   359     -0.36924    1.32688
  0   360     -0.34214    1.20107

  1   357     -0.33921    1.18699
  1   358     -0.31096    1.04790
  1   359     -0.30662    1.02623
  1   360     -0.30103    0.99829


Fermi level: -0.30137

No gap

Forces in eV/Ang:
  0 Au    0.03143   -0.05478   -0.05691
  1 Pd    0.03892   -0.03765    0.02876
  2 Pd   -0.01683    0.00768   -0.04903
  3 Pd    0.01213    0.01124   -0.04757
  4 Pd    0.02392   -0.00640   -0.08090
  5 Pd   -0.01207   -0.02457   -0.13074
  6 Pd   -0.03726    0.04475    0.11247
  7 Pd   -0.05921    0.01018    0.09754
  8 Pd   -0.04496    0.00390    0.03359
  9 Pd   -0.02355    0.03013    0.05169
 10 Pd   -0.00892   -0.00704   -0.05422
 11 Au   -0.04337    0.02853   -0.09976
 12 Au    0.00944    0.02450    0.08237
 13 Pd    0.00680    0.02559    0.00759
 14 Au   -0.00492    0.05271    0.05236
 15 Au   -0.07146   -0.05755    0.06516
 16 Au    0.03786   -0.01064   -0.09572
 17 Pd    0.03573   -0.08046   -0.09823
 18 Pd    0.04228   -0.00869    0.12173
 19 Au    0.06439   -0.04169    0.19401
 20 Pd    0.01077    0.00702   -0.00682
 21 Pd    0.05490   -0.03365   -0.00444
 22 Pd   -0.01814    0.00138   -0.05629
 23 Pd   -0.00898    0.05331   -0.03891
 24 Au    0.04881   -0.01502   -0.01442
 25 Pd    0.04610   -0.04084    0.00319
 26 Pd   -0.03625   -0.02795   -0.07283
 27 Pd    0.02513    0.02427   -0.08908
 28 Pd    0.00950    0.01778   -0.09658
 29 Pd    0.01644   -0.01277   -0.10961
 30 Pd   -0.02883    0.07357    0.04443
 31 Pd   -0.04972   -0.00082    0.05373
 32 Pd   -0.00147    0.05618    0.00099
 33 Pd   -0.04596   -0.00011    0.03037
 34 Pd    0.00512    0.06945   -0.05868
 35 Pd   -0.00078   -0.05115   -0.05957
 36 Pd   -0.03506   -0.01265    0.07956
 37 Pd   -0.00042   -0.04019    0.12994
 38 Pd    0.01030   -0.00274   -0.00246
 39 Au    0.04638    0.02839    0.01996
 40 Pd    0.10976   -0.03849   -0.05431
 41 Pd    0.05206   -0.03286   -0.11504
 42 Au    0.01504   -0.05879    0.17168
 43 Pd    0.01207   -0.00101    0.08256
 44 Pd   -0.03042   -0.02502    0.00863
 45 Pd    0.00596    0.02377   -0.00428
 46 Pd   -0.06122    0.10708    0.03279
 47 Pd   -0.12960    0.02073   -0.02485

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.289528   -0.018584    9.994557    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092486    2.184653   10.092790    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.614389    4.040325   10.840186    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798284    1.813315   10.829638    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273550    3.680411   11.569419    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467169    1.494467   11.539550    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948532    3.326603   12.448057    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147089    1.101709   12.445899    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687934    2.947521   13.231781    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891388    0.710194   13.226973    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381687    2.585021   14.046087    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.589562    0.351807   14.038665    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.038274    2.219276   14.900307    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283864   -0.032659   14.889920    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.777638    1.853405   15.742463    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.589318    4.061360   15.726012    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.553485    1.429452   16.566932    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309858    3.672176   16.552249    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203607    1.063028   17.508919    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.974477    3.278717   17.596343    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902731    0.706150   18.235789    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.718730    2.918089   18.256544    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552143    0.364139   18.955570    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376611    2.615534   18.963211    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.887135    4.395807   10.002606    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682105    6.578396   10.089465    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191129    8.412766   10.831318    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397504    6.207732   10.833020    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.854508    8.055317   11.540647    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049615    5.883106   11.575812    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.561831    7.690717   12.446910    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754598    5.521500   12.462714    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283371    7.316080   13.253010    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.506503    5.135435   13.253488    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967293    6.943432   14.072006    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.161764    4.791042   14.081059    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665843    6.599110   14.901536    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853944    4.438004   14.880107    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371720    6.237106   15.720595    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.168105    8.400559   15.738850    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092842    5.831692   16.536274    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.902028    8.016981   16.559245    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.795625    5.506205   17.560800    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.617758    7.665423   17.464366    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.515860    5.137281   18.211474    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.268221    7.318989   18.202240    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.115376    4.825084   18.958076    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.899839    6.999979   18.954254    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:33:33  -139.045858  -1.98
iter:   2 23:34:45  -142.202656  -2.07  -2.16
iter:   3 23:35:58  -139.589854  -2.41  -1.98
iter:   4 23:37:11  -137.673358  -3.14  -2.16
iter:   5 23:38:25  -137.628284  -3.60  -2.85
iter:   6 23:39:39  -137.618694c -4.02  -2.93
iter:   7 23:40:54  -137.613238c -4.54  -3.07
iter:   8 23:42:08  -137.609750c -4.44  -3.14
iter:   9 23:43:15  -137.607205c -4.85  -3.27
iter:  10 23:44:20  -137.607538c -5.22  -3.37
iter:  11 23:45:26  -137.606050c -5.00  -3.41
iter:  12 23:46:45  -137.605449c -5.34  -3.66
iter:  13 23:48:04  -137.605332c -5.76  -3.63
iter:  14 23:49:25  -137.605312c -5.82  -3.80
iter:  15 23:50:50  -137.605183c -6.02  -3.95
iter:  16 23:52:12  -137.605659c -6.30  -3.99
iter:  17 23:53:32  -137.605185c -6.55  -3.92
iter:  18 23:54:45  -137.604985c -6.28  -4.14c
iter:  19 23:55:59  -137.605050c -6.88  -4.38c
iter:  20 23:57:12  -137.604982c -7.17  -4.43c
iter:  21 23:58:16  -137.605022c -7.24  -4.51c
iter:  22 23:59:18  -137.605067c -7.41c -4.68c

Converged after 22 iterations.

Dipole moment: (-159.394612, 0.350935, 0.080416) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -237.870682
Potential:      +34.300014
External:        +0.000000
XC:             +70.717328
Entropy (-ST):   -2.602899
Local:           -3.450277
--------------------------
Free energy:   -138.906516
Extrapolated:  -137.605067

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41955    1.49041
  0   358     -0.40740    1.44291
  0   359     -0.37496    1.30373
  0   360     -0.35060    1.18953

  1   357     -0.35057    1.18934
  1   358     -0.31946    1.03610
  1   359     -0.31578    1.01774
  1   360     -0.31052    0.99143


Fermi level: -0.31223

No gap

Forces in eV/Ang:
  0 Au    0.03177   -0.02365   -0.02994
  1 Pd    0.03658   -0.03655   -0.02392
  2 Pd   -0.01865   -0.00553   -0.02547
  3 Pd   -0.02441    0.02355   -0.01394
  4 Pd   -0.00646   -0.01130   -0.02108
  5 Pd    0.00864   -0.02227   -0.05245
  6 Pd    0.00854   -0.00906    0.07827
  7 Pd    0.00500    0.02173    0.04456
  8 Pd   -0.03652    0.00619    0.02217
  9 Pd   -0.04727    0.07868    0.00658
 10 Pd   -0.02282    0.00065   -0.04806
 11 Au   -0.02446    0.04186   -0.05851
 12 Au    0.02818   -0.03125    0.07482
 13 Pd    0.00202    0.02383    0.06989
 14 Au    0.02130   -0.04425    0.05261
 15 Au    0.02607   -0.01254    0.04253
 16 Au    0.00501   -0.02306   -0.03718
 17 Pd    0.01224   -0.00458   -0.01197
 18 Pd   -0.03051    0.04193    0.01007
 19 Au   -0.03847    0.04086    0.09163
 20 Pd    0.03713    0.02077   -0.03909
 21 Pd    0.04389   -0.05371   -0.01545
 22 Pd    0.02519   -0.01068   -0.05202
 23 Pd    0.01736   -0.01037   -0.03219
 24 Au    0.02136   -0.03699    0.01195
 25 Pd    0.04584   -0.02692   -0.07489
 26 Pd   -0.02315    0.01826   -0.04033
 27 Pd   -0.00531    0.02120   -0.04891
 28 Pd   -0.00774    0.02522   -0.01937
 29 Pd    0.03444   -0.01502   -0.04586
 30 Pd   -0.01719    0.01071    0.03356
 31 Pd   -0.02256   -0.01473    0.06375
 32 Pd   -0.00158    0.01803   -0.00487
 33 Pd   -0.07107    0.01527    0.01843
 34 Pd   -0.01169    0.01460   -0.06611
 35 Pd    0.01593   -0.00939   -0.05515
 36 Pd   -0.00584   -0.00827    0.06874
 37 Pd    0.00079   -0.01259    0.10411
 38 Pd    0.04314   -0.03678    0.02510
 39 Au    0.03131   -0.00604    0.04011
 40 Pd    0.02901   -0.00816   -0.01662
 41 Pd    0.02507   -0.00396   -0.04801
 42 Au   -0.05248    0.01960    0.07033
 43 Pd   -0.06205    0.04136   -0.00834
 44 Pd   -0.02896   -0.02350   -0.03603
 45 Pd   -0.00175    0.02687   -0.05678
 46 Pd    0.01832    0.00790    0.01456
 47 Pd   -0.01418   -0.01694   -0.00697

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.295744   -0.025373    9.989156    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100206    2.177264   10.100344    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.613880    4.040961   10.837035    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796066    1.815338   10.826578    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272890    3.680609   11.556554    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466530    1.493506   11.517965    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946192    3.330554   12.459155    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141801    1.103910   12.451802    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681828    2.949257   13.232428    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884142    0.718942   13.226714    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375739    2.586113   14.033806    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.584479    0.359011   14.024631    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.041675    2.216284   14.915657    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284586   -0.031507   14.897345    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.777953    1.851861   15.751241    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588754    4.059385   15.733941    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.560205    1.423072   16.554986    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315882    3.669632   16.546333    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205786    1.064522   17.526958    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973352    3.279676   17.634908    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907965    0.707011   18.234216    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.728185    2.909865   18.259608    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550986    0.361914   18.942775    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378474    2.621678   18.954612    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.893211    4.390236   10.004740    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691106    6.571723   10.089374    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187676    8.412432   10.824421    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398982    6.209304   10.825271    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.852244    8.057883   11.524239    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052161    5.882476   11.559657    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559386    7.694100   12.450033    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748371    5.522172   12.471582    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283333    7.318769   13.249791    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498466    5.138354   13.253958    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964764    6.946609   14.058889    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.161418    4.792268   14.070045    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663876    6.597646   14.913265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852939    4.437820   14.897471    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375898    6.232616   15.722027    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.173130    8.401861   15.743753    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.102616    5.824499   16.530004    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.910341    8.012357   16.547448    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.793215    5.505166   17.593299    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.616060    7.666625   17.474997    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.513428    5.134450   18.208740    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.266213    7.322414   18.196432    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.109028    4.836200   18.956411    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.885830    7.002323   18.947952    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:00:46  -138.230728  -2.47
iter:   2 00:01:48  -143.415970  -2.30  -2.34
iter:   3 00:02:48  -137.946861  -2.66  -1.94
iter:   4 00:03:45  -137.669809  -3.42  -2.55
iter:   5 00:04:48  -137.634074c -4.07  -2.95
iter:   6 00:05:51  -137.630721c -4.65  -3.18
iter:   7 00:06:53  -137.628372c -4.94  -3.33
iter:   8 00:07:54  -137.626938c -4.92  -3.44
iter:   9 00:08:51  -137.627280c -5.41  -3.59
iter:  10 00:09:53  -137.626769c -5.68  -3.66
iter:  11 00:10:56  -137.626808c -5.64  -3.65
iter:  12 00:11:58  -137.626645c -5.91  -3.91
iter:  13 00:13:01  -137.626595c -6.37  -4.01c
iter:  14 00:13:57  -137.626526c -6.57  -4.11c
iter:  15 00:14:59  -137.626467c -6.46  -4.15c
iter:  16 00:16:00  -137.626323c -6.81  -4.33c
iter:  17 00:17:02  -137.626434c -7.04  -4.29c
iter:  18 00:18:04  -137.626376c -7.32  -4.43c
iter:  19 00:19:01  -137.626370c -7.46c -4.57c

Converged after 19 iterations.

Dipole moment: (-158.761447, 0.751513, 0.078486) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -239.453309
Potential:      +35.545987
External:        +0.000000
XC:             +71.025815
Entropy (-ST):   -2.595845
Local:           -3.446941
--------------------------
Free energy:   -138.924292
Extrapolated:  -137.626370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42636    1.49208
  0   358     -0.41246    1.43765
  0   359     -0.37905    1.29339
  0   360     -0.35556    1.18277

  1   357     -0.35662    1.18788
  1   358     -0.32567    1.03534
  1   359     -0.32203    1.01717
  1   360     -0.31484    0.98122


Fermi level: -0.31860

No gap

Forces in eV/Ang:
  0 Au    0.01619   -0.00120   -0.00754
  1 Pd    0.01281   -0.01073   -0.03100
  2 Pd   -0.00919   -0.01375    0.00464
  3 Pd   -0.00768    0.00807    0.00872
  4 Pd   -0.00624   -0.00407    0.00735
  5 Pd    0.00690   -0.01540   -0.00710
  6 Pd    0.00220   -0.01995    0.04144
  7 Pd    0.01579    0.01823    0.02129
  8 Pd   -0.01834    0.01536    0.01989
  9 Pd   -0.03081    0.04201   -0.00476
 10 Pd    0.02156    0.01885   -0.01339
 11 Au   -0.00899   -0.00569   -0.03688
 12 Au   -0.01088   -0.00051    0.03069
 13 Pd    0.01219   -0.01306    0.03468
 14 Au    0.03228   -0.02224    0.02893
 15 Au    0.02358   -0.00940    0.00905
 16 Au   -0.00910    0.02185   -0.00177
 17 Pd   -0.00479    0.01427    0.00224
 18 Pd   -0.03613    0.04424   -0.02817
 19 Au   -0.02107    0.03048    0.03062
 20 Pd    0.01902    0.01675   -0.02003
 21 Pd    0.00534   -0.02088   -0.01901
 22 Pd    0.04005   -0.02150   -0.01435
 23 Pd    0.02495   -0.03686   -0.01353
 24 Au    0.00578   -0.02488    0.02170
 25 Pd    0.01195   -0.01290   -0.04951
 26 Pd    0.00812    0.01432   -0.00247
 27 Pd   -0.00214   -0.00421   -0.00323
 28 Pd   -0.00131    0.01369    0.01456
 29 Pd    0.01597   -0.00859   -0.01918
 30 Pd   -0.01534   -0.01032    0.01819
 31 Pd    0.00571   -0.00400    0.01958
 32 Pd   -0.00947    0.00842    0.00291
 33 Pd   -0.03981    0.01250    0.00990
 34 Pd   -0.00785    0.01258   -0.02546
 35 Pd    0.00955   -0.02818   -0.02224
 36 Pd    0.00822    0.00886    0.02646
 37 Pd    0.01414   -0.01590    0.06020
 38 Pd    0.03716   -0.00892    0.00552
 39 Au    0.01208   -0.04710    0.00272
 40 Pd   -0.02012    0.03226    0.00141
 41 Pd   -0.01910   -0.00941   -0.01231
 42 Au   -0.03773    0.01632    0.01771
 43 Pd   -0.04556    0.01551   -0.03255
 44 Pd   -0.01329    0.00352   -0.02124
 45 Pd   -0.01462    0.01134   -0.04586
 46 Pd    0.01435   -0.01223    0.02535
 47 Pd    0.02768   -0.00753    0.01019

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.299078   -0.027031    9.987379    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103379    2.174456   10.098636    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.612696    4.039471   10.836953    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794883    1.816762   10.826784    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272116    3.680334   11.554306    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467285    1.491443   11.512010    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945800    3.329399   12.465976    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142089    1.106181   12.455117    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678436    2.951342   13.235374    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.878963    0.725525   13.226813    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376571    2.588543   14.029846    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.582084    0.360282   14.017789    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.041770    2.215393   14.924022    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286309   -0.032983   14.903000    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.781691    1.849417   15.756438    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.590604    4.057212   15.737055    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.560057    1.424819   16.550477    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316761    3.670667   16.544811    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202826    1.070053   17.527600    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971539    3.282898   17.646869    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911034    0.709341   18.231559    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.730473    2.906142   18.257720    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555459    0.358534   18.938847    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382084    2.618867   18.951685    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.895318    4.386064   10.008113    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694354    6.568655   10.084047    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187916    8.413823   10.822596    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.399168    6.209009   10.823397    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851691    8.059802   11.521902    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054517    5.881276   11.553488    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.557246    7.693664   12.452357    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747685    5.522028   12.475091    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282103    7.320371   13.249414    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492333    5.140606   13.255054    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.963137    6.949296   14.053080    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.162151    4.789318   14.064955    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664442    6.598415   14.919392    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.854718    4.435347   14.909495    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381011    6.230712   15.722697    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.175788    8.397465   15.744441    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.102530    5.826407   16.528602    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.909777    8.010449   16.542615    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.788830    5.505801   17.602655    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.610736    7.668052   17.473654    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.511179    5.134548   18.205776    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.263664    7.324480   18.190072    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.108852    4.837606   18.959492    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.885716    7.002201   18.948201    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:20:36  -137.756643  -3.16
iter:   2 00:21:32  -140.495103  -2.83  -2.66
iter:   3 00:22:34  -137.675305  -3.23  -2.07
iter:   4 00:23:36  -137.635502  -4.14  -2.99
iter:   5 00:24:39  -137.634000c -4.77  -3.43
iter:   6 00:25:41  -137.633345c -5.27  -3.46
iter:   7 00:26:37  -137.632374c -5.42  -3.63
iter:   8 00:27:39  -137.632218c -5.85  -3.85
iter:   9 00:28:41  -137.632297c -6.05  -3.94
iter:  10 00:29:43  -137.632162c -6.26  -4.09c
iter:  11 00:30:53  -137.632373c -6.52  -4.22c
iter:  12 00:32:14  -137.632183c -6.80  -4.17c
iter:  13 00:33:35  -137.632176c -7.01  -4.42c
iter:  14 00:34:55  -137.632155c -7.08  -4.56c
iter:  15 00:36:16  -137.632175c -7.53c -4.68c

Converged after 15 iterations.

Dipole moment: (-158.282503, 1.168540, 0.080529) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.093712
Potential:      +36.088583
External:        +0.000000
XC:             +71.104897
Entropy (-ST):   -2.595216
Local:           -3.434335
--------------------------
Free energy:   -138.929782
Extrapolated:  -137.632175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42787    1.49411
  0   358     -0.41370    1.43870
  0   359     -0.37985    1.29256
  0   360     -0.35651    1.18258

  1   357     -0.35721    1.18600
  1   358     -0.32703    1.03727
  1   359     -0.32343    1.01929
  1   360     -0.31470    0.97561


Fermi level: -0.31957

No gap

Forces in eV/Ang:
  0 Au    0.00499    0.00066    0.00779
  1 Pd   -0.00320    0.00253   -0.01047
  2 Pd    0.00346   -0.00939    0.01231
  3 Pd    0.00685   -0.00390    0.01097
  4 Pd   -0.00113   -0.00256    0.00411
  5 Pd    0.00821   -0.00392    0.00200
  6 Pd   -0.00514   -0.00286    0.01194
  7 Pd   -0.00080    0.00289    0.00154
  8 Pd    0.00166    0.00999    0.01198
  9 Pd   -0.01277    0.00806    0.00616
 10 Pd    0.01168    0.00565   -0.00753
 11 Au    0.01056   -0.00435   -0.00837
 12 Au   -0.00030   -0.00146    0.01567
 13 Pd   -0.00251   -0.00747   -0.00121
 14 Au   -0.00197   -0.01512   -0.00500
 15 Au    0.01347    0.02237   -0.01086
 16 Au   -0.00264    0.00464   -0.00386
 17 Pd   -0.00021    0.02806    0.01195
 18 Pd   -0.00540    0.00821   -0.02775
 19 Au   -0.00762    0.01671    0.00504
 20 Pd   -0.00083   -0.00504   -0.00129
 21 Pd    0.00560   -0.00081    0.00380
 22 Pd    0.02536   -0.01263   -0.00793
 23 Pd    0.00805   -0.01803   -0.00417
 24 Au   -0.00145   -0.00969    0.01441
 25 Pd   -0.00121   -0.00208   -0.01017
 26 Pd    0.01016   -0.00118    0.00885
 27 Pd   -0.00136   -0.00617    0.01137
 28 Pd    0.00336   -0.00645    0.00377
 29 Pd    0.00118   -0.00089   -0.00504
 30 Pd    0.00142   -0.00893   -0.00860
 31 Pd   -0.00060    0.00576    0.00830
 32 Pd   -0.00688   -0.00805   -0.00675
 33 Pd   -0.00347    0.00662    0.00924
 34 Pd   -0.00048   -0.02195   -0.01100
 35 Pd    0.00921    0.00178   -0.00390
 36 Pd    0.00071   -0.00346    0.00396
 37 Pd   -0.00053    0.01360    0.02318
 38 Pd    0.00161   -0.01375   -0.01995
 39 Au    0.00146   -0.00196   -0.01930
 40 Pd   -0.01413    0.00191    0.00397
 41 Pd   -0.00942   -0.00705    0.00141
 42 Au   -0.00942    0.00187   -0.00630
 43 Pd   -0.01598    0.00111   -0.03059
 44 Pd    0.00268    0.00251   -0.00429
 45 Pd   -0.00474    0.00408   -0.01106
 46 Pd   -0.01010    0.00614    0.00915
 47 Pd    0.00391    0.01205    0.00689

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    29.446    29.446   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    121.112   121.112   1.2% |
Hamiltonian:                                22.995     0.114   0.0% |
 Atomic:                                     3.409     2.138   0.0% |
  XC Correction:                             1.271     1.271   0.0% |
 Calculate atomic Hamiltonians:             11.755    11.755   0.1% |
 Communicate:                                0.057     0.057   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.075     0.075   0.0% |
 XC 3D grid:                                 7.582     7.582   0.1% |
LCAO initialization:                       157.743     0.510   0.0% |
 LCAO eigensolver:                          10.189     0.002   0.0% |
  Calculate projections:                     0.070     0.070   0.0% |
  DenseAtomicCorrection:                     0.063     0.063   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           1.009     1.009   0.0% |
  Potential matrix:                          8.966     8.966   0.1% |
  Sum over cells:                            0.066     0.066   0.0% |
 LCAO to grid:                             144.948   144.948   1.4% ||
 Set positions (LCAO WFS):                   2.097     0.422   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.172     1.172   0.0% |
  ST tci:                                    0.384     0.384   0.0% |
  mktci:                                     0.117     0.117   0.0% |
PWDescriptor:                                0.887     0.887   0.0% |
Redistribute:                                0.046     0.046   0.0% |
SCF-cycle:                                9883.061   162.378   1.6% ||
 Davidson:                                8507.575  1594.488  15.5% |-----|
  Apply H:                                 896.630   881.144   8.6% |--|
   HMM T:                                   15.486    15.486   0.2% |
  Subspace diag:                          1495.022     0.039   0.0% |
   calc_h_matrix:                         1127.183   258.640   2.5% ||
    Apply H:                               868.543   851.527   8.3% |--|
     HMM T:                                 17.015    17.015   0.2% |
   diagonalize:                             39.901    39.901   0.4% |
   rotate_psi:                             327.899   327.899   3.2% ||
  calc. matrices:                         3207.470  1501.363  14.6% |-----|
   Apply H:                               1706.107  1676.048  16.3% |------|
    HMM T:                                  30.059    30.059   0.3% |
  diagonalize:                             726.678   726.678   7.1% |--|
  rotate_psi:                              587.288   587.288   5.7% |-|
 Density:                                  764.706     0.007   0.0% |
  Atomic density matrices:                   1.598     1.598   0.0% |
  Mix:                                     304.719   304.719   3.0% ||
  Multipole moments:                         0.109     0.109   0.0% |
  Pseudo density:                          458.272   458.266   4.5% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              420.293     2.248   0.0% |
  Atomic:                                   50.810    22.954   0.2% |
   XC Correction:                           27.856    27.856   0.3% |
  Calculate atomic Hamiltonians:           242.276   242.276   2.4% ||
  Communicate:                               0.489     0.489   0.0% |
  Poisson:                                   1.109     1.109   0.0% |
  XC 3D grid:                              123.361   123.361   1.2% |
 Orthonormalize:                            28.109     0.003   0.0% |
  calc_s_matrix:                             4.740     4.740   0.0% |
  inverse-cholesky:                          0.943     0.943   0.0% |
  projections:                              15.968    15.968   0.2% |
  rotate_psi_s:                              6.456     6.456   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      54.390    54.390   0.5% |
-------------------------------------------------------------------
Total:                                             10269.683 100.0%

Memory usage: 1.30 GiB
Date: Fri Mar 24 00:36:39 2023
