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

User:   lacmarco@node054.cluster
Date:   Wed Mar 22 22:41:09 2023
Arch:   x86_64
Pid:    68267
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -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: 224.42 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             Au        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Au             Pd          
                PAu            PAu                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     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 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 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    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 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 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 22:45:00  -176.730645
iter:   2 22:46:09  -166.068066  -1.31  -1.21
iter:   3 22:47:22  -174.866526  -1.46  -1.27
iter:   4 22:48:32  -164.128051  -1.30  -1.24
iter:   5 22:49:43  -151.494038  -0.65  -1.31
iter:   6 22:50:55  -144.519481  -1.64  -1.68
iter:   7 22:52:06  -140.161407  -1.99  -1.78
iter:   8 22:53:17  -138.411433  -2.10  -1.82
iter:   9 22:54:28  -138.742289  -2.38  -1.94
iter:  10 22:55:39  -137.343999  -2.42  -1.98
iter:  11 22:56:50  -137.181597  -3.07  -2.14
iter:  12 22:58:00  -136.963715  -2.84  -2.18
iter:  13 22:59:11  -136.843944c -2.91  -2.31
iter:  14 23:00:23  -136.821276c -3.34  -2.44
iter:  15 23:01:35  -136.788036c -3.51  -2.51
iter:  16 23:02:47  -136.744367c -3.63  -2.62
iter:  17 23:03:59  -136.757826c -3.98  -2.87
iter:  18 23:05:10  -136.743726c -4.24  -2.87
iter:  19 23:06:21  -136.742739c -4.62  -3.04
iter:  20 23:07:32  -136.738628c -4.75  -3.14
iter:  21 23:08:43  -136.742829c -5.26  -3.26
iter:  22 23:09:54  -136.737520c -5.10  -3.26
iter:  23 23:11:07  -136.737984c -5.35  -3.53
iter:  24 23:12:18  -136.736976c -5.87  -3.62
iter:  25 23:13:30  -136.737529c -6.12  -3.68
iter:  26 23:14:41  -136.736733c -5.69  -3.72
iter:  27 23:15:50  -136.738109c -6.02  -3.93
iter:  28 23:17:00  -136.736674c -6.49  -3.80
iter:  29 23:18:10  -136.736974c -6.77  -4.00c
iter:  30 23:19:21  -136.737048c -6.31  -4.15c
iter:  31 23:20:33  -136.737347c -7.00  -4.39c
iter:  32 23:21:44  -136.737187c -7.59c -4.39c

Converged after 32 iterations.

Dipole moment: (-157.284367, -0.408971, -0.077817) |e|*Ang

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

Kinetic:       -221.245935
Potential:      +24.521935
External:        +0.000000
XC:             +64.500433
Entropy (-ST):   -2.542799
Local:           -3.242220
--------------------------
Free energy:   -138.008587
Extrapolated:  -136.737187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38079    1.52767
  0   355     -0.36347    1.46237
  0   356     -0.35317    1.42095
  0   357     -0.31864    1.26938

  1   354     -0.31645    1.25919
  1   355     -0.30240    1.19254
  1   356     -0.29013    1.13286
  1   357     -0.27906    1.07811


Fermi level: -0.26340

No gap

Forces in eV/Ang:
  0 Pd    0.12411    0.03622    0.29915
  1 Pd   -0.01625   -0.13019    0.30194
  2 Pd   -0.00374    0.00749    0.10671
  3 Pd    0.13847    0.01572   -0.10162
  4 Pd   -0.21973    0.03850   -0.31929
  5 Pd   -0.06875    0.19423   -0.29503
  6 Au   -0.19385    0.17032   -0.39852
  7 Pd   -0.27650    0.21946   -0.20331
  8 Pd    0.42851    0.00966   -0.05536
  9 Au    0.25764   -0.07360    0.06068
 10 Pd    0.02529    0.08552   -0.08933
 11 Pd   -0.00638   -0.00622    0.03114
 12 Pd   -0.27578   -0.10487   -0.15357
 13 Pd    0.03994    0.08334   -0.25069
 14 Pd    0.04067   -0.13669    0.03345
 15 Pd    0.06705    0.16544   -0.08005
 16 Au   -0.32940    0.06751   -0.24955
 17 Pd   -0.04197    0.24346   -0.33061
 18 Au    0.43461   -0.22544    0.56047
 19 Au    0.30145   -0.08083    0.69135
 20 Pd    0.22924   -0.18557   -0.01016
 21 Pd   -0.09994    0.08083   -0.00308
 22 Pd   -0.29227   -0.01854   -0.17303
 23 Au   -0.16990    0.15416    0.41296
 24 Pd    0.15338    0.01190    0.33261
 25 Pd    0.01339   -0.13878    0.32131
 26 Pd   -0.01498    0.00963   -0.17886
 27 Pd    0.02440   -0.13707   -0.10616
 28 Pd   -0.06304   -0.05904   -0.41827
 29 Pd    0.01535    0.08141   -0.43800
 30 Au   -0.28089    0.07054   -0.19133
 31 Pd    0.00456    0.09521   -0.25069
 32 Au    0.09912   -0.24741    0.07876
 33 Pd    0.00241   -0.33308    0.07836
 34 Pd    0.15802    0.00087    0.14138
 35 Pd   -0.23324   -0.03390    0.13104
 36 Pd   -0.03599   -0.02578   -0.09105
 37 Au    0.15049    0.23055   -0.06876
 38 Pd    0.00647   -0.14213   -0.00321
 39 Pd    0.09822   -0.07271    0.17435
 40 Pd    0.01464    0.27935   -0.00893
 41 Pd   -0.21076   -0.15766    0.03719
 42 Pd    0.12456    0.03989    0.34622
 43 Au   -0.01883   -0.47437    0.66036
 44 Pd   -0.16397    0.05057   -0.10766
 45 Pd    0.13304   -0.03962   -0.05987
 46 Au   -0.04465    0.23660    0.19856
 47 Pd   -0.02208    0.14361   -0.42792

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293297    0.003622   10.029915    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074447    2.185626   10.030194    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587732    4.031598   10.830057    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806767    1.833777   10.809225    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258913    3.668258   11.606844    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478825    1.485187   11.609270    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.954280    3.314999   12.418308    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150829    1.121268   12.437829    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.733364    2.932493   13.272010    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.921092    0.725522   13.283614    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385822    2.573638   14.088000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587469    0.365819   14.100047    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048494    2.188158   14.900963    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284880    0.008334   14.891251    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796987    1.818536   15.739051    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594811    4.047393   15.727701    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.452759    1.472514   16.530138    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276689    3.688754   16.522032    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.221940    1.076778   17.430527    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.003810    3.289884   17.443614    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918252    0.714325   18.192850    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680520    2.939610   18.193558    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558879    0.364586   18.995950    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.366303    2.580502   19.054549    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886596    4.398480   10.033261    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667784    6.582057   10.032131    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176980    8.429102   10.801500    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385733    6.215787   10.808770    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864954    8.055795   11.596947    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077607    5.871195   11.594974    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.535948    7.702312   12.439027    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769307    5.506134   12.433091    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.290798    7.304076   13.285423    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485940    5.096864   13.285382    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.989467    6.962462   14.111071    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155155    4.760341   14.110037    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.662845    6.593357   14.907215    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.886307    4.420345   14.909443    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383940    6.215282   15.735385    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.188301    8.420869   15.753141    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.077536    5.890988   16.554200    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.850182    8.045932   16.558812    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781307    5.500602   17.409101    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.562154    7.647821   17.440516    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469303    5.135229   18.183100    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.294190    7.324854   18.187879    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.174014    4.787391   19.033109    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.971457    6.976737   18.970461    ( 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 23:23:27  -146.978932  -1.41
iter:   2 23:24:39  -194.126636  -1.07  -1.75
iter:   3 23:25:52  -143.524245  -1.71  -1.40
iter:   4 23:27:02  -138.067796  -2.13  -1.94
iter:   5 23:28:12  -137.394459  -2.79  -2.28
iter:   6 23:29:23  -137.419670  -2.95  -2.43
iter:   7 23:30:35  -137.183526c -3.31  -2.40
iter:   8 23:31:45  -137.112332c -4.05  -2.62
iter:   9 23:32:56  -137.087684c -3.78  -2.74
iter:  10 23:34:07  -137.079733c -4.01  -2.88
iter:  11 23:35:18  -137.076379c -4.69  -3.01
iter:  12 23:36:29  -137.072781c -4.77  -3.07
iter:  13 23:37:41  -137.078507c -4.67  -3.18
iter:  14 23:38:53  -137.075394c -4.78  -3.25
iter:  15 23:40:06  -137.072324c -5.24  -3.21
iter:  16 23:41:18  -137.072194c -5.52  -3.52
iter:  17 23:42:30  -137.071541c -5.54  -3.61
iter:  18 23:43:41  -137.071999c -5.57  -3.65
iter:  19 23:44:52  -137.072096c -5.80  -3.82
iter:  20 23:46:04  -137.070960c -6.05  -3.87
iter:  21 23:47:16  -137.071657c -6.13  -3.70
iter:  22 23:48:27  -137.071444c -6.48  -4.01c
iter:  23 23:49:39  -137.071219c -6.76  -4.14c
iter:  24 23:50:50  -137.071314c -6.89  -4.23c
iter:  25 23:52:01  -137.071240c -7.15  -4.28c
iter:  26 23:53:13  -137.070912c -6.80  -4.38c
iter:  27 23:54:23  -137.071440c -7.19  -4.24c
iter:  28 23:55:34  -137.071282c -7.27  -4.36c
iter:  29 23:56:45  -137.071204c -7.56c -4.65c

Converged after 29 iterations.

Dipole moment: (-162.871474, -2.264083, -0.081868) |e|*Ang

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

Kinetic:       -232.046760
Potential:      +33.839274
External:        +0.000000
XC:             +65.629295
Entropy (-ST):   -2.536164
Local:           -3.224932
--------------------------
Free energy:   -138.339286
Extrapolated:  -137.071204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38545    1.52015
  0   355     -0.36846    1.45546
  0   356     -0.35662    1.40732
  0   357     -0.32360    1.26110

  1   354     -0.32266    1.25669
  1   355     -0.30960    1.19476
  1   356     -0.28997    1.09880
  1   357     -0.28475    1.07291


Fermi level: -0.27014

No gap

Forces in eV/Ang:
  0 Pd    0.07747   -0.01344    0.13563
  1 Pd    0.00294   -0.10425    0.07336
  2 Pd    0.01005    0.00971   -0.00797
  3 Pd    0.06447   -0.02044   -0.02085
  4 Pd   -0.12366    0.09091   -0.23444
  5 Pd   -0.07785    0.06299   -0.22238
  6 Au   -0.02477    0.04326    0.14508
  7 Pd   -0.03618   -0.00320   -0.00407
  8 Pd   -0.00885   -0.02142   -0.00765
  9 Au   -0.03185    0.05677   -0.08430
 10 Pd    0.02093   -0.04257   -0.08095
 11 Pd    0.04831   -0.06193   -0.09280
 12 Pd    0.02147    0.02127    0.02259
 13 Pd   -0.00619   -0.02375    0.09281
 14 Pd   -0.16989    0.09815   -0.04887
 15 Pd   -0.05725    0.06809    0.00164
 16 Au    0.24318   -0.09641    0.11501
 17 Pd    0.12342   -0.10401    0.13298
 18 Au   -0.14492    0.02808    0.25430
 19 Au   -0.00906    0.06518    0.24438
 20 Pd    0.16055   -0.05993    0.07023
 21 Pd    0.07037    0.05100    0.03869
 22 Pd   -0.11412    0.05313   -0.14878
 23 Au   -0.10109    0.09071   -0.00331
 24 Pd    0.13470   -0.00078    0.06183
 25 Pd    0.04554   -0.09878    0.06884
 26 Pd   -0.01052    0.00582    0.00012
 27 Pd    0.00927   -0.04439    0.00291
 28 Pd   -0.12082    0.03010   -0.27037
 29 Pd   -0.05845    0.10329   -0.23658
 30 Au    0.00043    0.01984    0.04429
 31 Pd   -0.04642    0.01295    0.01618
 32 Au   -0.00801   -0.00482   -0.08599
 33 Pd   -0.01691    0.03175   -0.03548
 34 Pd    0.04761   -0.01627   -0.09432
 35 Pd    0.08965   -0.04090   -0.07433
 36 Pd    0.10355    0.10650    0.01683
 37 Au   -0.06742   -0.15051    0.01923
 38 Pd   -0.08942    0.10573    0.00144
 39 Pd   -0.05846    0.02252   -0.04196
 40 Pd    0.05999   -0.13314   -0.00954
 41 Pd    0.13327   -0.08950   -0.07439
 42 Pd   -0.02675   -0.05415    0.18037
 43 Au   -0.01431    0.10195    0.24455
 44 Pd    0.02670   -0.13631    0.02718
 45 Pd    0.02490   -0.09428    0.02875
 46 Au   -0.09615    0.09227    0.02746
 47 Pd    0.00154    0.04230   -0.16282

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305156    0.002981   10.052684    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074383    2.170569   10.045943    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588785    4.032887   10.831765    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817499    1.831835   10.804361    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.239454    3.679549   11.572336    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468279    1.497116   11.576729    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.946710    3.324098   12.425055    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139935    1.126282   12.432384    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.742859    2.930292   13.269782    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.923781    0.730180   13.275505    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388823    2.570889   14.076597    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592811    0.358617   14.090247    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.044178    2.188008   14.899770    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285154    0.007673   14.895671    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778647    1.826358   15.734309    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589939    4.059198   15.725926    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.472365    1.463195   16.537113    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289708    3.682882   16.529065    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.216096    1.074449   17.473207    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.010168    3.295322   17.488373    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.942144    0.702956   18.200594    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686080    2.947396   18.197886    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.538727    0.370180   18.974775    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.350633    2.594605   19.064293    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.905686    4.398683   10.048450    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673295    6.567413   10.047841    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175416    8.430001   10.797130    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387385    6.207375   10.806500    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849658    8.057773   11.555922    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071331    5.884946   11.557312    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.529113    7.706299   12.439379    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764134    5.509942   12.428789    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.292314    7.297464   13.277565    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484075    5.092315   13.283265    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.998758    6.960632   14.103801    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159643    4.754855   14.104789    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673750    6.604847   14.906899    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.882321    4.408864   14.909947    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373920    6.223832   15.735470    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.184054    8.421650   15.752638    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.084724    5.882681   16.552895    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.860186    8.031881   16.551256    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781315    5.495416   17.438116    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.560064    7.647799   17.484534    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468323    5.120953   18.183555    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.300284    7.313152   18.189685    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.161976    4.803692   19.041101    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.971092    6.985072   18.941442    ( 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 23:58:29  -140.380589  -1.90
iter:   2 23:59:40  -154.814527  -1.64  -2.00
iter:   3 00:00:51  -138.863289  -2.10  -1.70
iter:   4 00:02:02  -137.325676  -2.74  -2.22
iter:   5 00:03:14  -137.243127  -3.38  -2.68
iter:   6 00:04:26  -137.223002c -3.90  -2.76
iter:   7 00:05:38  -137.193967c -4.34  -2.89
iter:   8 00:06:49  -137.187670c -4.29  -3.04
iter:   9 00:08:00  -137.184290c -4.55  -3.19
iter:  10 00:09:10  -137.184976c -5.08  -3.34
iter:  11 00:10:22  -137.183983c -5.22  -3.41
iter:  12 00:11:30  -137.186832c -5.26  -3.37
iter:  13 00:12:35  -137.182915c -5.33  -3.51
iter:  14 00:13:45  -137.182736c -5.92  -3.55
iter:  15 00:14:56  -137.182502c -6.14  -3.73
iter:  16 00:16:07  -137.182473c -5.99  -3.76
iter:  17 00:17:19  -137.182180c -6.19  -4.01c
iter:  18 00:18:30  -137.183037c -6.39  -3.98
iter:  19 00:19:42  -137.182408c -6.91  -4.10c
iter:  20 00:20:54  -137.182632c -6.81  -4.22c
iter:  21 00:22:05  -137.182588c -7.01  -4.37c
iter:  22 00:23:17  -137.182652c -7.23  -4.49c
iter:  23 00:24:29  -137.182577c -7.62c -4.55c

Converged after 23 iterations.

Dipole moment: (-163.467254, -2.521541, -0.082050) |e|*Ang

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

Kinetic:       -234.796844
Potential:      +35.969766
External:        +0.000000
XC:             +66.152001
Entropy (-ST):   -2.521870
Local:           -3.246564
--------------------------
Free energy:   -138.443512
Extrapolated:  -137.182577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39063    1.51069
  0   355     -0.37362    1.44513
  0   356     -0.35994    1.38867
  0   357     -0.32999    1.25475

  1   354     -0.32831    1.24686
  1   355     -0.31611    1.18877
  1   356     -0.29907    1.10549
  1   357     -0.29153    1.06808


Fermi level: -0.27790

No gap

Forces in eV/Ang:
  0 Pd    0.01972   -0.05324    0.01216
  1 Pd    0.04631   -0.01868    0.01970
  2 Pd   -0.00935    0.00504   -0.04702
  3 Pd   -0.02622    0.01585   -0.01470
  4 Pd    0.01741    0.02647   -0.12586
  5 Pd   -0.02309   -0.02657   -0.13087
  6 Au   -0.03460    0.01632    0.06213
  7 Pd    0.00634   -0.00385    0.10544
  8 Pd   -0.07695   -0.02192    0.00781
  9 Au   -0.05355    0.00819   -0.06863
 10 Pd   -0.00971   -0.02338   -0.02963
 11 Pd   -0.01153    0.03246   -0.06328
 12 Pd    0.01424   -0.02224    0.11901
 13 Pd    0.03419   -0.00824    0.11366
 14 Pd    0.00564    0.02874    0.03732
 15 Pd   -0.00721   -0.05181    0.02208
 16 Au    0.07113    0.00312   -0.01714
 17 Pd    0.07013   -0.08300    0.08622
 18 Au   -0.00530    0.03339    0.14619
 19 Au   -0.06176   -0.02010    0.13705
 20 Pd   -0.04453    0.04556   -0.03476
 21 Pd    0.04848   -0.00705   -0.01952
 22 Pd   -0.00718    0.06494   -0.01987
 23 Au   -0.04630    0.03211    0.01311
 24 Pd    0.05961   -0.05090   -0.00968
 25 Pd    0.06282   -0.03520   -0.02910
 26 Pd   -0.00536    0.00570    0.00637
 27 Pd   -0.01839    0.02344   -0.01023
 28 Pd   -0.03436    0.02850   -0.15425
 29 Pd   -0.02870    0.01411   -0.13545
 30 Au    0.00460    0.02365    0.04945
 31 Pd   -0.05070    0.01209    0.13371
 32 Au    0.00290    0.03848   -0.04666
 33 Pd    0.00275    0.08156   -0.01900
 34 Pd   -0.01150   -0.01509   -0.12646
 35 Pd    0.02177    0.02087   -0.08514
 36 Pd    0.02165   -0.00149    0.07811
 37 Au   -0.00241   -0.03066    0.08607
 38 Pd   -0.01047    0.04500    0.02566
 39 Pd   -0.04321    0.02609   -0.01468
 40 Pd    0.01035   -0.13214   -0.08000
 41 Pd    0.12245    0.00961   -0.17791
 42 Pd    0.00321   -0.03876    0.04637
 43 Au    0.02485    0.03910    0.13928
 44 Pd    0.02601   -0.03318    0.00652
 45 Pd   -0.02908   -0.00240   -0.01058
 46 Au   -0.05466    0.02151    0.04167
 47 Pd    0.00988   -0.02371   -0.00842

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314301   -0.004841   10.067171    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081161    2.160296   10.058967    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587712    4.034238   10.826730    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.819448    1.833721   10.798919    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.231777    3.688339   11.535913    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459871    1.500222   11.540617    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.935976    3.332314   12.431598    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133033    1.130571   12.443557    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.740593    2.926271   13.269374    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.920177    0.732175   13.262869    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388825    2.567471   14.066595    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592989    0.360742   14.077385    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.040962    2.183153   14.915280    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290985    0.007308   14.911162    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773147    1.831804   15.738637    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587921    4.058038   15.727517    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.486056    1.461077   16.533748    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304675    3.671394   16.540293    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.219001    1.075570   17.519070    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.007296    3.293222   17.535413    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.947506    0.703060   18.198101    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694166    2.950359   18.196514    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.526074    0.381881   18.961435    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.335400    2.606881   19.075566    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.924001    4.391203   10.057226    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685080    6.554674   10.053714    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173811    8.431335   10.794018    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385550    6.205897   10.802651    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837830    8.062038   11.511394    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064825    5.893371   11.516632    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.523417    7.712345   12.444408    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754561    5.514503   12.444035    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.294673    7.297445   13.268601    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483821    5.098440   13.280651    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.002663    6.957666   14.083809    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.161464    4.755492   14.091683    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.680650    6.608598   14.917387    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.882502    4.403025   14.922253    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.368647    6.231944   15.739350    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177237    8.424912   15.752593    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089199    5.863313   16.540152    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879655    8.025902   16.521939    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783498    5.488129   17.460783    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.562788    7.647269   17.531213    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469668    5.111233   18.183252    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.299979    7.307841   18.187945    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.148547    4.816310   19.053129    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.972153    6.986568   18.923417    ( 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 00:26:08  -139.173877  -1.99
iter:   2 00:27:21  -146.091012  -1.91  -2.09
iter:   3 00:28:33  -138.513948  -2.26  -1.85
iter:   4 00:29:45  -137.322604  -3.11  -2.28
iter:   5 00:30:56  -137.286064  -3.58  -2.82
iter:   6 00:32:05  -137.257242c -4.11  -2.83
iter:   7 00:33:15  -137.249221c -4.36  -3.06
iter:   8 00:34:24  -137.248160c -4.54  -3.18
iter:   9 00:35:35  -137.246587c -4.84  -3.28
iter:  10 00:36:46  -137.245608c -4.96  -3.29
iter:  11 00:37:58  -137.244437c -5.36  -3.54
iter:  12 00:39:09  -137.244243c -5.63  -3.61
iter:  13 00:40:20  -137.244387c -5.59  -3.67
iter:  14 00:41:31  -137.243977c -5.95  -3.91
iter:  15 00:42:43  -137.244575c -6.07  -3.96
iter:  16 00:43:55  -137.243872c -6.46  -4.03c
iter:  17 00:45:06  -137.244238c -6.68  -4.08c
iter:  18 00:46:18  -137.244012c -6.69  -4.18c
iter:  19 00:47:30  -137.243944c -6.84  -4.34c
iter:  20 00:48:41  -137.243953c -7.14  -4.45c
iter:  21 00:49:52  -137.243992c -7.37  -4.53c
iter:  22 00:51:03  -137.244239c -7.31  -4.62c
iter:  23 00:52:14  -137.243992c -7.68c -4.58c

Converged after 23 iterations.

Dipole moment: (-162.606426, -2.075453, -0.081125) |e|*Ang

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

Kinetic:       -238.560806
Potential:      +39.013792
External:        +0.000000
XC:             +66.795967
Entropy (-ST):   -2.506479
Local:           -3.239705
--------------------------
Free energy:   -138.497231
Extrapolated:  -137.243992

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39842    1.50410
  0   355     -0.37956    1.43049
  0   356     -0.36634    1.37516
  0   357     -0.33900    1.25213

  1   354     -0.33818    1.24829
  1   355     -0.32346    1.17809
  1   356     -0.31028    1.11361
  1   357     -0.30041    1.06465


Fermi level: -0.28746

No gap

Forces in eV/Ang:
  0 Pd   -0.00523   -0.03730   -0.04616
  1 Pd    0.03612    0.01763   -0.01682
  2 Pd   -0.01054   -0.00128   -0.00590
  3 Pd   -0.06121    0.02844   -0.01397
  4 Pd    0.05951   -0.04007   -0.01084
  5 Pd    0.03252   -0.04512   -0.02194
  6 Au   -0.01779    0.00765    0.04602
  7 Pd   -0.00066    0.00848    0.09049
  8 Pd   -0.06023    0.01872   -0.00053
  9 Au   -0.02877    0.00410    0.02440
 10 Pd   -0.01735    0.03755   -0.01815
 11 Pd   -0.02564    0.04647   -0.06099
 12 Pd    0.03313    0.00893    0.10613
 13 Pd    0.00227   -0.02013    0.09257
 14 Pd    0.03424   -0.03120    0.01864
 15 Pd    0.06255   -0.05289   -0.01456
 16 Au    0.03017    0.01079   -0.03377
 17 Pd   -0.00127   -0.02128    0.00939
 18 Au   -0.02613    0.01673    0.05851
 19 Au   -0.03408    0.00022    0.04326
 20 Pd   -0.05688    0.00371   -0.06294
 21 Pd   -0.00827   -0.03104   -0.02332
 22 Pd    0.02464    0.03260    0.01688
 23 Au    0.01025   -0.02255    0.03407
 24 Pd   -0.00214   -0.03474   -0.02220
 25 Pd    0.02559    0.00614   -0.02712
 26 Pd   -0.01346    0.00624   -0.02254
 27 Pd   -0.02557    0.04893   -0.01609
 28 Pd    0.05627   -0.00834   -0.04330
 29 Pd    0.02039   -0.04717   -0.05067
 30 Au   -0.02475    0.01152    0.05455
 31 Pd   -0.00703    0.01064    0.06211
 32 Au   -0.01177    0.03814    0.01389
 33 Pd   -0.00637    0.03042    0.00975
 34 Pd   -0.04545    0.01178   -0.08498
 35 Pd   -0.03976    0.00699   -0.03263
 36 Pd    0.00925   -0.02966    0.06809
 37 Au   -0.00458   -0.01157    0.08475
 38 Pd    0.03850   -0.03717    0.01086
 39 Pd    0.03846   -0.01447   -0.00675
 40 Pd   -0.01582   -0.00968   -0.03495
 41 Pd    0.00254    0.02141   -0.06446
 42 Pd    0.00568    0.00234   -0.03178
 43 Au   -0.00061    0.02610    0.02923
 44 Pd    0.02374    0.03698   -0.00590
 45 Pd    0.01323    0.01310   -0.01953
 46 Au   -0.01136   -0.00234    0.03933
 47 Pd    0.00157   -0.01307   -0.01767

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317241   -0.011204   10.067585    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087081    2.158258   10.061831    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586307    4.034526   10.825387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813610    1.837476   10.795272    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.234917    3.686524   11.522208    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460868    1.496919   11.525849    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.930381    3.336357   12.439597    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.129787    1.133394   12.456391    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.734110    2.927641   13.268842    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.916366    0.733763   13.262511    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387055    2.571369   14.060546    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590520    0.366043   14.065563    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.043834    2.183344   14.931647    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292409    0.004566   14.926585    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773734    1.829873   15.741123    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594984    4.052908   15.725574    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.495369    1.460666   16.529676    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309263    3.665762   16.544455    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.215477    1.077439   17.542158    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.003534    3.293680   17.557140    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.944999    0.701638   18.190661    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695371    2.948135   18.193908    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.523606    0.389132   18.957746    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.331377    2.608505   19.083870    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.930172    4.385355   10.058548    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691438    6.550751   10.053943    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.171507    8.432540   10.789703    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382160    6.210587   10.799424    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.840556    8.061999   11.490888    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065318    5.890982   11.496384    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.517888    7.715623   12.452366    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751089    5.517385   12.454057    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.293871    7.301207   13.267592    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482650    5.102580   13.281164    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.999020    6.958374   14.068036    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.157169    4.755627   14.084302    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684814    6.607215   14.928061    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.881403    4.398787   14.935575    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371127    6.229832   15.741483    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180406    8.423693   15.751739    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089097    5.857401   16.533067    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884969    8.025279   16.507036    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784717    5.486314   17.465578    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.562860    7.650263   17.550907    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472746    5.112062   18.182429    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.302701    7.306705   18.185330    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.142691    4.821033   19.061838    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.972479    6.986550   18.912961    ( 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 00:53:57  -137.483293  -2.61
iter:   2 00:55:08  -137.802435  -2.95  -2.56
iter:   3 00:56:19  -137.696596c -3.22  -2.40
iter:   4 00:57:30  -137.271565  -3.89  -2.46
iter:   5 00:58:41  -137.269632  -4.61  -3.25
iter:   6 00:59:52  -137.265738c -4.68  -3.30
iter:   7 01:01:04  -137.264502c -5.08  -3.46
iter:   8 01:02:14  -137.264579c -5.49  -3.57
iter:   9 01:03:25  -137.263519c -5.38  -3.64
iter:  10 01:04:36  -137.266752c -5.55  -3.70
iter:  11 01:05:47  -137.263902c -5.99  -3.68
iter:  12 01:06:58  -137.263975c -6.36  -3.97
iter:  13 01:08:09  -137.263903c -6.33  -4.06c
iter:  14 01:09:19  -137.263958c -6.40  -4.24c
iter:  15 01:10:29  -137.263810c -6.94  -4.38c
iter:  16 01:11:30  -137.263989c -7.02  -4.45c
iter:  17 01:12:30  -137.263601c -7.21  -4.43c
iter:  18 01:13:31  -137.263845c -7.31  -4.37c
iter:  19 01:14:31  -137.263812c -7.56c -4.65c

Converged after 19 iterations.

Dipole moment: (-162.053758, -1.563650, -0.077207) |e|*Ang

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

Kinetic:       -240.344865
Potential:      +40.452244
External:        +0.000000
XC:             +67.118513
Entropy (-ST):   -2.500699
Local:           -3.239355
--------------------------
Free energy:   -138.514161
Extrapolated:  -137.263812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40379    1.50476
  0   355     -0.38244    1.42098
  0   356     -0.37031    1.36983
  0   357     -0.34394    1.25092

  1   354     -0.34501    1.25592
  1   355     -0.32745    1.17222
  1   356     -0.31533    1.11285
  1   357     -0.30562    1.06471


Fermi level: -0.29266

No gap

Forces in eV/Ang:
  0 Pd   -0.01075   -0.00934   -0.02263
  1 Pd    0.00931    0.01666   -0.00758
  2 Pd    0.01005   -0.00743    0.01403
  3 Pd   -0.02957   -0.00091    0.01232
  4 Pd    0.02682   -0.02048    0.00155
  5 Pd    0.01605   -0.01795   -0.00324
  6 Au    0.00581   -0.00571    0.02228
  7 Pd    0.00751   -0.00993    0.03273
  8 Pd   -0.03764    0.02509   -0.01946
  9 Au   -0.01708    0.00809   -0.00818
 10 Pd   -0.00350    0.01349   -0.00837
 11 Pd   -0.01330    0.03347   -0.02233
 12 Pd    0.00914    0.00079    0.06345
 13 Pd    0.00536   -0.01091    0.04063
 14 Pd    0.04912   -0.01765    0.01515
 15 Pd    0.03164   -0.03656   -0.00344
 16 Au   -0.02304    0.00732   -0.01703
 17 Pd   -0.01392    0.01219    0.01191
 18 Au   -0.00424   -0.00445    0.02576
 19 Au   -0.01042    0.00683    0.01711
 20 Pd   -0.03152   -0.00301   -0.04122
 21 Pd   -0.00645   -0.01296   -0.03589
 22 Pd    0.01127    0.00995    0.00647
 23 Au    0.00763   -0.01318    0.02397
 24 Pd   -0.01939   -0.00864   -0.01143
 25 Pd    0.00236    0.01148   -0.01250
 26 Pd    0.00564   -0.00386   -0.00036
 27 Pd   -0.00355    0.01823    0.01160
 28 Pd    0.02397    0.00181   -0.01625
 29 Pd    0.00765   -0.02404   -0.02208
 30 Au    0.01221   -0.00213    0.01953
 31 Pd    0.00693   -0.00862    0.00815
 32 Au   -0.02458    0.01865   -0.01017
 33 Pd   -0.00869    0.01987   -0.02196
 34 Pd   -0.01586   -0.01231   -0.04159
 35 Pd   -0.02471    0.00793   -0.00867
 36 Pd   -0.01512   -0.02711    0.03353
 37 Au    0.00537    0.01879    0.04030
 38 Pd    0.03259   -0.03134    0.00927
 39 Pd    0.01599   -0.01520    0.00233
 40 Pd   -0.01614    0.01729   -0.00962
 41 Pd   -0.01071    0.02077   -0.01129
 42 Pd    0.01978    0.00427   -0.03988
 43 Au   -0.00600    0.00104   -0.00247
 44 Pd    0.00401    0.02307   -0.01065
 45 Pd    0.00484    0.01995   -0.01937
 46 Au    0.00297   -0.00900    0.02009
 47 Pd    0.01058   -0.00294   -0.01824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317438   -0.014546   10.066225    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090185    2.158877   10.062710    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587574    4.033600   10.827006    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808464    1.838102   10.795847    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238181    3.684188   11.515401    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462456    1.494211   11.518196    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.929201    3.337249   12.446306    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.129420    1.132782   12.464720    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726864    2.931455   13.265610    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.912541    0.735952   13.259892    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386315    2.573853   14.056637    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588359    0.371922   14.058000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045833    2.183457   14.945974    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293765    0.002057   14.937792    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779620    1.827786   15.743766    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600904    4.046773   15.724631    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.496666    1.460739   16.526924    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309940    3.665005   16.548792    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.212989    1.077382   17.556044    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.001012    3.295320   17.569402    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.941416    0.700191   18.183147    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695601    2.946268   18.188091    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.523022    0.393316   18.955848    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.329952    2.608291   19.090130    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.930722    4.382361   10.058211    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694197    6.550082   10.053128    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.171666    8.432340   10.788425    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380851    6.213932   10.800272    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843223    8.062695   11.479043    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065801    5.888088   11.484166    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.518105    7.716529   12.457742    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750522    5.517089   12.458286    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.289978    7.304773   13.264660    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480873    5.106974   13.277509    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.996425    6.956373   14.056343    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153167    4.756502   14.080086    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684694    6.603867   14.936238    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.881425    4.399157   14.945516    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375660    6.225774   15.743575    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182823    8.421380   15.751593    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087348    5.856784   16.529325    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886498    8.027159   16.499956    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787944    5.485762   17.463364    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.561922    7.651810   17.559658    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.474299    5.114149   18.180787    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.304368    7.308384   18.181912    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.140309    4.822254   19.067805    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974227    6.986626   18.905237    ( 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 01:15:59  -137.338284  -2.95
iter:   2 01:16:59  -137.833775  -3.30  -2.82
iter:   3 01:17:59  -137.310581  -3.61  -2.41
iter:   4 01:18:59  -137.274615  -4.34  -2.92
iter:   5 01:20:00  -137.271311c -4.89  -3.37
iter:   6 01:21:00  -137.270396c -5.21  -3.50
iter:   7 01:22:00  -137.269591c -5.34  -3.62
iter:   8 01:22:59  -137.269418c -5.66  -3.74
iter:   9 01:23:59  -137.270543c -5.77  -3.85
iter:  10 01:24:59  -137.269408c -6.17  -3.94
iter:  11 01:26:00  -137.269912c -6.35  -3.96
iter:  12 01:27:00  -137.269914c -6.62  -4.17c
iter:  13 01:28:00  -137.269799c -6.70  -4.24c
iter:  14 01:29:00  -137.269885c -6.84  -4.40c
iter:  15 01:30:00  -137.269765c -7.06  -4.48c
iter:  16 01:31:00  -137.269660c -7.41c -4.59c

Converged after 16 iterations.

Dipole moment: (-161.775972, -1.201976, -0.076343) |e|*Ang

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

Kinetic:       -241.257286
Potential:      +41.207111
External:        +0.000000
XC:             +67.267435
Entropy (-ST):   -2.499129
Local:           -3.237355
--------------------------
Free energy:   -138.519224
Extrapolated:  -137.269660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40642    1.50544
  0   355     -0.38364    1.41586
  0   356     -0.37245    1.36854
  0   357     -0.34561    1.24728

  1   354     -0.34875    1.26197
  1   355     -0.32971    1.17133
  1   356     -0.31675    1.10782
  1   357     -0.30769    1.06285


Fermi level: -0.29511

No gap

Forces in eV/Ang:
  0 Pd   -0.00322    0.00804   -0.00107
  1 Pd   -0.00685    0.00606    0.00745
  2 Pd    0.00330   -0.00461    0.00175
  3 Pd    0.00329   -0.00156    0.00454
  4 Pd    0.00750   -0.00816    0.01533
  5 Pd    0.00431    0.00123    0.01482
  6 Au   -0.00515    0.00274    0.00684
  7 Pd    0.00132    0.00468   -0.00804
  8 Pd    0.00644    0.01343   -0.00092
  9 Au    0.00339   -0.00948    0.02041
 10 Pd    0.00105    0.00181    0.00022
 11 Pd   -0.00280   -0.00091   -0.00137
 12 Pd    0.00045   -0.00144    0.02343
 13 Pd   -0.00389   -0.00501    0.00968
 14 Pd    0.00367   -0.00028   -0.02008
 15 Pd    0.00944    0.00260   -0.02267
 16 Au   -0.00277   -0.00260   -0.00085
 17 Pd   -0.00915    0.00765    0.00745
 18 Au   -0.00606    0.00309   -0.00051
 19 Au    0.00144    0.00585   -0.00350
 20 Pd    0.00135   -0.00069   -0.00694
 21 Pd    0.00281    0.00256   -0.01068
 22 Pd   -0.00727   -0.00089    0.00608
 23 Au   -0.00565    0.00061    0.01182
 24 Pd   -0.01193    0.00048    0.00218
 25 Pd   -0.00507    0.00383    0.00328
 26 Pd    0.00339   -0.00509   -0.00573
 27 Pd    0.00506   -0.00735   -0.00099
 28 Pd    0.01117   -0.00549    0.01326
 29 Pd    0.00449   -0.00791    0.00802
 30 Au   -0.01215   -0.00029    0.00371
 31 Pd    0.00659   -0.00068   -0.02194
 32 Au    0.00543   -0.00510    0.01177
 33 Pd   -0.00381   -0.01152    0.00390
 34 Pd   -0.00239    0.00293   -0.00468
 35 Pd   -0.00676    0.00156    0.00580
 36 Pd   -0.00387   -0.00113   -0.00772
 37 Au    0.00098    0.00602    0.00386
 38 Pd   -0.00350   -0.01022   -0.01379
 39 Pd    0.00349   -0.00064   -0.01678
 40 Pd   -0.00064    0.01742    0.00826
 41 Pd   -0.01348   -0.00023    0.00191
 42 Pd    0.00862    0.00604   -0.02405
 43 Au   -0.00474   -0.00543   -0.02207
 44 Pd    0.00051   -0.00068    0.00237
 45 Pd    0.00330   -0.00390    0.00074
 46 Au    0.00473    0.00637    0.00816
 47 Pd    0.00979   -0.00144   -0.00661

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    30.324    30.324   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    116.983   116.983   1.1% |
Hamiltonian:                                22.346     0.084   0.0% |
 Atomic:                                     7.355     6.073   0.1% |
  XC Correction:                             1.282     1.282   0.0% |
 Calculate atomic Hamiltonians:             10.130    10.130   0.1% |
 Communicate:                                0.120     0.120   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 4.599     4.599   0.0% |
LCAO initialization:                       111.381     0.387   0.0% |
 LCAO eigensolver:                           6.455     0.002   0.0% |
  Calculate projections:                     0.041     0.041   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.442     0.442   0.0% |
  Potential matrix:                          5.869     5.869   0.1% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                             103.201   103.201   1.0% |
 Set positions (LCAO WFS):                   1.338     0.299   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:                                    0.254     0.254   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.835     0.835   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                                9881.747   447.496   4.4% |-|
 Davidson:                                8190.073  1592.993  15.6% |-----|
  Apply H:                                 882.186   869.156   8.5% |--|
   HMM T:                                   13.030    13.030   0.1% |
  Subspace diag:                          1399.800     0.035   0.0% |
   calc_h_matrix:                         1040.475   209.402   2.1% ||
    Apply H:                               831.073   817.953   8.0% |--|
     HMM T:                                 13.120    13.120   0.1% |
   diagonalize:                             35.190    35.190   0.3% |
   rotate_psi:                             324.100   324.100   3.2% ||
  calc. matrices:                         3036.968  1337.185  13.1% |----|
   Apply H:                               1699.784  1673.498  16.4% |------|
    HMM T:                                  26.286    26.286   0.3% |
  diagonalize:                             612.560   612.560   6.0% |-|
  rotate_psi:                              665.566   665.566   6.5% |--|
 Density:                                  810.619     0.007   0.0% |
  Atomic density matrices:                   1.942     1.942   0.0% |
  Mix:                                     297.133   297.133   2.9% ||
  Multipole moments:                         0.126     0.126   0.0% |
  Pseudo density:                          511.410   511.404   5.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              406.242     2.201   0.0% |
  Atomic:                                   65.408    36.449   0.4% |
   XC Correction:                           28.959    28.959   0.3% |
  Calculate atomic Hamiltonians:           232.840   232.840   2.3% ||
  Communicate:                               0.170     0.170   0.0% |
  Poisson:                                   1.029     1.029   0.0% |
  XC 3D grid:                              104.594   104.594   1.0% |
 Orthonormalize:                            27.317     0.003   0.0% |
  calc_s_matrix:                             4.348     4.348   0.0% |
  inverse-cholesky:                          0.650     0.650   0.0% |
  projections:                              15.214    15.214   0.1% |
  rotate_psi_s:                              7.102     7.102   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      45.364    45.364   0.4% |
-------------------------------------------------------------------
Total:                                             10209.011 100.0%

Memory usage: 1.35 GiB
Date: Thu Mar 23 01:31:18 2023
