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

User:   lacmarco@node030.cluster
Date:   Thu Mar 23 17:38:38 2023
Arch:   x86_64
Pid:    72818
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: -10001714.413917

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: 226.45 MiB
  Calculator: 698.01 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: 607.70 MiB
      Arrays psit_nG: 278.47 MiB
      Eigensolver: 310.93 MiB
      Projections: 2.89 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: 549
Number of bands in calculation: 438
Number of valence electrons: 723
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 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 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     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 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 17:41:33  -178.246105
iter:   2 17:42:34  -170.301047  -1.30  -1.21
iter:   3 17:43:30  -181.967821  -1.48  -1.25
iter:   4 17:44:25  -160.881138  -1.48  -1.22
iter:   5 17:45:21  -151.645029  -0.62  -1.32
iter:   6 17:46:16  -145.041659  -1.57  -1.66
iter:   7 17:47:12  -141.177610  -2.08  -1.79
iter:   8 17:48:08  -139.857057  -1.96  -1.83
iter:   9 17:49:03  -139.996398  -2.42  -1.92
iter:  10 17:49:59  -138.144564  -2.34  -1.94
iter:  11 17:50:55  -138.004323  -2.67  -2.10
iter:  12 17:51:50  -137.835683c -3.02  -2.24
iter:  13 17:52:46  -137.927064c -3.37  -2.31
iter:  14 17:53:42  -137.926689c -3.20  -2.33
iter:  15 17:54:37  -137.755108c -3.26  -2.35
iter:  16 17:55:33  -137.534206  -3.54  -2.42
iter:  17 17:56:28  -137.505340c -3.89  -2.66
iter:  18 17:57:22  -137.502179c -4.12  -2.82
iter:  19 17:58:17  -137.505370c -3.97  -2.85
iter:  20 17:59:12  -137.482207c -4.33  -2.92
iter:  21 18:00:07  -137.500351c -4.62  -3.03
iter:  22 18:01:02  -137.475536c -4.63  -3.01
iter:  23 18:01:59  -137.475961c -4.87  -3.24
iter:  24 18:02:55  -137.475378c -5.31  -3.36
iter:  25 18:03:50  -137.476635c -5.71  -3.45
iter:  26 18:04:45  -137.474875c -5.72  -3.47
iter:  27 18:05:41  -137.476366c -5.19  -3.51
iter:  28 18:06:50  -137.474025c -6.01  -3.66
iter:  29 18:07:45  -137.474488c -6.02  -3.81
iter:  30 18:08:40  -137.474321c -6.40  -3.90
iter:  31 18:09:35  -137.474760c -6.56  -3.99
iter:  32 18:10:30  -137.473943c -6.60  -3.93
iter:  33 18:11:25  -137.474250c -6.88  -4.11c
iter:  34 18:12:20  -137.473790c -6.56  -4.17c
iter:  35 18:13:15  -137.474107c -7.36  -4.27c
iter:  36 18:14:10  -137.473985c -7.47c -4.32c

Converged after 36 iterations.

Dipole moment: (-155.801354, 2.124850, 0.049018) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -229.924390
Potential:      +24.343645
External:        +0.000000
XC:             +73.124404
Entropy (-ST):   -2.751518
Local:           -3.641884
--------------------------
Free energy:   -138.849744
Extrapolated:  -137.473985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.37697    1.50477
  0   360     -0.36727    1.46775
  0   361     -0.35634    1.42399
  0   362     -0.34064    1.35750

  1   359     -0.31418    1.23711
  1   360     -0.30668    1.20145
  1   361     -0.28011    1.07127
  1   362     -0.27504    1.04598


Fermi level: -0.26583

No gap

Forces in eV/Ang:
  0 Pd    0.01986   -0.14560    0.41713
  1 Au    0.12916   -0.15330   -0.14203
  2 Pd   -0.23562   -0.04217   -0.03282
  3 Pd    0.12680    0.10945    0.12514
  4 Au   -0.24388   -0.23701   -0.86696
  5 Pd   -0.08250    0.00210   -0.22718
  6 Pd    0.25848   -0.19230   -0.08730
  7 Pd   -0.09469   -0.21665    0.12032
  8 Pd    0.01493   -0.23715   -0.05481
  9 Pd   -0.10398    0.21142    0.13023
 10 Pd   -0.10231   -0.38602    0.33460
 11 Pd    0.18242    0.22175    0.25250
 12 Pd   -0.04837   -0.31520    0.00055
 13 Pd    0.04530    0.11378   -0.24502
 14 Pd    0.01065   -0.09211    0.02084
 15 Pd    0.04439   -0.07615    0.18314
 16 Pd   -0.00413    0.12194    0.05399
 17 Pd    0.00746   -0.11330    0.24497
 18 Pd    0.13447    0.11053    0.24911
 19 Pd   -0.00219   -0.10312    0.40976
 20 Pd    0.02859   -0.01329   -0.15631
 21 Pd    0.02589   -0.05363   -0.11560
 22 Pd   -0.15081    0.13962   -0.36584
 23 Pd   -0.06269    0.07347   -0.46662
 24 Pd    0.21923   -0.06642    0.28916
 25 Pd    0.18444   -0.09215    0.34271
 26 Pd   -0.15197    0.02238    0.00792
 27 Pd   -0.18684    0.26418   -0.14428
 28 Au    0.18030    0.28651   -0.82819
 29 Au   -0.01361    0.07785   -1.07232
 30 Pd    0.07248    0.19357   -0.07051
 31 Pd    0.17349   -0.12672   -0.30901
 32 Pd   -0.20994    0.40180    0.06552
 33 Au   -0.35631    0.12031    0.06404
 34 Au    0.08621    0.41168    0.46984
 35 Au   -0.16024   -0.20762    0.54074
 36 Pd    0.11688    0.12145   -0.06051
 37 Au    0.29047   -0.26087    0.12901
 38 Pd   -0.01157    0.09225    0.13866
 39 Pd   -0.11841    0.15041    0.08270
 40 Pd   -0.04940    0.04837    0.51228
 41 Pd   -0.07447    0.05100    0.19213
 42 Pd   -0.00894   -0.09730    0.39864
 43 Au    0.01747   -0.01905    0.62076
 44 Pd    0.08176   -0.16292   -0.09255
 45 Pd    0.18210   -0.03150   -0.08366
 46 Pd   -0.07279    0.04076   -0.48798
 47 Pd   -0.09005    0.05709   -0.46248

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282872   -0.014560   10.041713    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.088988    2.183315    9.985797    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564545    4.026632   10.816105    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805601    1.843150   10.831901    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.256498    3.640707   11.552078    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477450    1.465973   11.616055    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.999513    3.278737   12.449430    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169010    1.077657   12.470192    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692006    2.907812   13.272066    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884930    0.754024   13.290569    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373062    2.526484   14.130394    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606349    0.388616   14.122183    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071235    2.167125   14.916375    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285416    0.011378   14.891818    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793985    1.822993   15.737790    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592545    4.023234   15.754021    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485286    1.477958   16.560492    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281632    3.653078   16.579590    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191926    1.110376   17.399391    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973446    3.287655   17.415456    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898187    0.731553   18.178235    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693102    2.926164   18.182306    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573026    0.380403   18.976669    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377024    2.572433   18.966591    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893181    4.390648   10.028916    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684888    6.586720   10.034271    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.163282    8.430377   10.820179    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.364608    6.255913   10.804959    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.889288    8.090350   11.555954    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.074711    5.870838   11.531542    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.571286    7.714615   12.451109    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.786201    5.483941   12.427259    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.259892    7.368997   13.284099    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.450068    5.142203   13.283951    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.982286    7.003543   14.143917    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.162455    4.742969   14.151007    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678132    6.608081   14.910269    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.900305    4.371203   14.929221    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382136    6.238719   15.749573    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166638    8.443180   15.743977    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071132    5.867891   16.606321    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.863811    8.066798   16.574306    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.767957    5.486882   17.414344    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.565785    7.693353   17.436555    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493875    5.113880   18.184611    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.299096    7.325667   18.185500    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.171200    4.767807   18.964455    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.964660    6.968085   18.967005    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:15:41  -156.572610  -1.17
iter:   2 18:16:37  -238.867405  -0.77  -1.63
iter:   3 18:17:32  -149.454567  -1.46  -1.25
iter:   4 18:18:26  -140.356746  -1.89  -1.81
iter:   5 18:19:20  -138.709928  -2.45  -2.11
iter:   6 18:20:14  -138.800374  -2.80  -2.30
iter:   7 18:21:09  -138.258406  -2.84  -2.23
iter:   8 18:22:03  -138.042102  -3.60  -2.42
iter:   9 18:23:03  -137.970636c -3.55  -2.61
iter:  10 18:23:56  -137.949829c -3.66  -2.74
iter:  11 18:24:49  -137.947228c -4.33  -2.90
iter:  12 18:26:04  -137.946423c -4.67  -2.96
iter:  13 18:27:10  -137.955443c -4.69  -2.94
iter:  14 18:28:07  -137.937832c -4.29  -2.99
iter:  15 18:29:01  -137.936860c -4.70  -3.20
iter:  16 18:29:55  -137.937056c -5.22  -3.33
iter:  17 18:30:50  -137.935601c -5.27  -3.37
iter:  18 18:31:45  -137.935176c -5.35  -3.56
iter:  19 18:32:39  -137.940663c -5.26  -3.51
iter:  20 18:33:33  -137.935311c -5.90  -3.44
iter:  21 18:34:27  -137.935393c -6.13  -3.81
iter:  22 18:35:21  -137.935602c -6.25  -3.84
iter:  23 18:36:21  -137.935446c -6.23  -3.92
iter:  24 18:37:16  -137.935054c -6.53  -3.97
iter:  25 18:38:10  -137.935611c -6.87  -4.11c
iter:  26 18:39:05  -137.934768c -6.79  -4.00c
iter:  27 18:39:59  -137.934973c -7.00  -4.13c
iter:  28 18:40:54  -137.935121c -6.96  -4.32c
iter:  29 18:41:48  -137.935057c -7.34  -4.35c
iter:  30 18:42:42  -137.934958c -7.60c -4.49c

Converged after 30 iterations.

Dipole moment: (-151.246344, 3.243938, 0.058775) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -234.111943
Potential:      +27.470975
External:        +0.000000
XC:             +73.692526
Entropy (-ST):   -2.758351
Local:           -3.607341
--------------------------
Free energy:   -139.314134
Extrapolated:  -137.934958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.38428    1.51453
  0   360     -0.36511    1.44062
  0   361     -0.35215    1.38696
  0   362     -0.34669    1.36352

  1   359     -0.31420    1.21505
  1   360     -0.30965    1.19326
  1   361     -0.28528    1.07375
  1   362     -0.27798    1.03738


Fermi level: -0.27051

No gap

Forces in eV/Ang:
  0 Pd   -0.00540   -0.01825    0.19544
  1 Au    0.14055   -0.13583   -0.06640
  2 Pd   -0.02606   -0.05923   -0.04543
  3 Pd    0.02821    0.01748   -0.00252
  4 Au   -0.08827    0.05022   -0.24108
  5 Pd   -0.01431    0.04840   -0.11664
  6 Pd   -0.17615    0.08592    0.03563
  7 Pd   -0.06335    0.17255   -0.02954
  8 Pd    0.10931   -0.10627    0.02958
  9 Pd    0.07515   -0.03478   -0.00750
 10 Pd    0.00470    0.04107   -0.02882
 11 Pd    0.01429   -0.00672    0.00622
 12 Pd   -0.01239   -0.03512    0.05789
 13 Pd   -0.05772   -0.05409    0.18695
 14 Pd   -0.00967   -0.06281    0.03607
 15 Pd    0.05366    0.01361    0.05088
 16 Pd    0.07272   -0.09620    0.02427
 17 Pd    0.06238   -0.10358    0.01345
 18 Pd    0.04484   -0.02487    0.15621
 19 Pd    0.04013   -0.07235    0.20415
 20 Pd   -0.02659    0.03884   -0.05735
 21 Pd   -0.05290   -0.01222   -0.05177
 22 Pd   -0.12299    0.13038   -0.18296
 23 Pd   -0.05041    0.01187   -0.22275
 24 Pd    0.14200   -0.11416    0.04483
 25 Pd    0.14582   -0.08012    0.10287
 26 Pd   -0.00576    0.06632    0.03699
 27 Pd   -0.05399    0.01470    0.01265
 28 Au   -0.05429    0.05411   -0.26189
 29 Au   -0.08224    0.01742   -0.20619
 30 Pd   -0.14420    0.10440    0.07516
 31 Pd   -0.22729    0.13105    0.06344
 32 Pd    0.12970   -0.11498    0.02081
 33 Au    0.15773   -0.11334   -0.02202
 34 Au   -0.02622   -0.06542   -0.18331
 35 Au    0.03221    0.00864   -0.18751
 36 Pd    0.00887    0.11526    0.12376
 37 Au   -0.01842    0.04943    0.05391
 38 Pd   -0.06028    0.10511    0.06926
 39 Pd   -0.10891    0.04380    0.07707
 40 Pd    0.08298   -0.06272   -0.00061
 41 Pd    0.11245    0.00242    0.06068
 42 Pd    0.03482   -0.05211    0.20018
 43 Au    0.06288    0.00714    0.28523
 44 Pd    0.00054   -0.02932   -0.03753
 45 Pd    0.00319    0.06433   -0.00792
 46 Pd   -0.05800   -0.00469   -0.17085
 47 Pd   -0.01823    0.06990   -0.15192

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282610   -0.019415   10.072384    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.107855    2.164549    9.975371    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.557094    4.018911   10.810174    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811272    1.847240   10.833943    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.241609    3.642160   11.507662    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474235    1.471679   11.598157    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.983716    3.285205   12.451971    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159824    1.093813   12.468980    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705082    2.890942   13.274505    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891786    0.753900   13.292123    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371702    2.524083   14.133268    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611429    0.391970   14.127627    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068880    2.157127   14.923162    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279505    0.007169   14.909129    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793052    1.813919   15.742402    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599657    4.023405   15.763398    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493723    1.468972   16.564342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289074    3.638835   16.585740    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199687    1.109528   17.422331    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978104    3.277259   17.447010    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895607    0.735852   18.168602    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687392    2.923732   18.174087    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555810    0.398274   18.948416    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369952    2.575195   18.931798    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.913900    4.376042   10.039565    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705404    6.575619   10.052715    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.159770    8.438559   10.824657    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.354798    6.262567   10.803745    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.886299    8.102036   11.509826    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.064828    5.874332   11.487376    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.555757    7.730452   12.458591    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762830    5.496918   12.428915    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.271156    7.363038   13.287759    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.461881    5.131180   13.282569    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.980826    7.003572   14.131229    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.163234    4.740103   14.139151    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681353    6.623843   14.923629    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.903573    4.372119   14.937941    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374862    6.252747   15.760271    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.151675    8.451117   15.754544    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.079925    5.861451   16.615815    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875586    8.068034   16.584997    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771866    5.478964   17.445225    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.573473    7.693834   17.481542    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.495466    5.107404   18.178490    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.302870    7.332611   18.183010    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.163050    4.768019   18.935340    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.960844    6.977334   18.940582    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:44:05  -144.314746  -1.83
iter:   2 18:45:03  -188.182950  -1.22  -1.85
iter:   3 18:45:56  -143.031735  -1.84  -1.44
iter:   4 18:46:51  -138.594094  -2.31  -2.03
iter:   5 18:47:45  -138.184956  -3.05  -2.49
iter:   6 18:48:39  -138.108115  -3.52  -2.70
iter:   7 18:49:29  -138.125242c -3.77  -2.81
iter:   8 18:50:27  -138.068892c -4.56  -2.74
iter:   9 18:51:42  -138.063811c -4.26  -3.00
iter:  10 18:52:52  -138.057834c -4.49  -3.14
iter:  11 18:53:54  -138.057570c -5.00  -3.27
iter:  12 18:54:49  -138.055350c -5.25  -3.35
iter:  13 18:55:43  -138.069720c -5.17  -3.44
iter:  14 18:56:38  -138.055577c -5.05  -3.19
iter:  15 18:57:33  -138.055059c -5.56  -3.40
iter:  16 18:58:27  -138.054740c -5.96  -3.57
iter:  17 18:59:21  -138.054800c -6.12  -3.54
iter:  18 19:00:15  -138.054586c -5.85  -3.67
iter:  19 19:01:10  -138.056576c -5.60  -3.90
iter:  20 19:02:05  -138.054607c -6.37  -3.77
iter:  21 19:03:06  -138.054963c -6.85  -4.08c
iter:  22 19:04:00  -138.054805c -6.89  -4.28c
iter:  23 19:04:54  -138.054995c -7.11  -4.36c
iter:  24 19:05:47  -138.054906c -7.33  -4.39c
iter:  25 19:06:56  -138.054925c -7.58c -4.49c

Converged after 25 iterations.

Dipole moment: (-150.693935, 4.144314, 0.061330) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -233.750621
Potential:      +26.971357
External:        +0.000000
XC:             +73.755997
Entropy (-ST):   -2.751855
Local:           -3.655731
--------------------------
Free energy:   -139.430852
Extrapolated:  -138.054925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.39174    1.51264
  0   360     -0.37058    1.43051
  0   361     -0.35773    1.37675
  0   362     -0.34958    1.34129

  1   359     -0.32201    1.21431
  1   360     -0.31706    1.19059
  1   361     -0.29285    1.07176
  1   362     -0.28349    1.02510


Fermi level: -0.27847

No gap

Forces in eV/Ang:
  0 Pd   -0.00705    0.01882    0.05501
  1 Au    0.08815   -0.04384   -0.03672
  2 Pd    0.00874   -0.00526    0.01849
  3 Pd   -0.02028    0.00988   -0.00592
  4 Au    0.02145    0.04671   -0.16247
  5 Pd   -0.01013    0.03509   -0.05738
  6 Pd   -0.11916    0.06155    0.04238
  7 Pd   -0.00995    0.10259    0.06327
  8 Pd   -0.01323    0.06581    0.04526
  9 Pd    0.03000   -0.03624   -0.01629
 10 Pd    0.05797    0.06486   -0.05880
 11 Pd   -0.04782   -0.06840   -0.04527
 12 Pd    0.00823    0.05837    0.05264
 13 Pd   -0.00817   -0.02423    0.12183
 14 Pd   -0.00210    0.00651   -0.01103
 15 Pd    0.00973    0.02436   -0.03387
 16 Pd    0.05012   -0.07244   -0.09036
 17 Pd    0.09007   -0.00362   -0.20160
 18 Pd    0.01167   -0.03386    0.11742
 19 Pd    0.03689   -0.01745    0.07019
 20 Pd   -0.03907    0.02037    0.02614
 21 Pd   -0.04856    0.02373   -0.01070
 22 Pd   -0.08472    0.10134    0.01972
 23 Pd   -0.04960   -0.01321   -0.00819
 24 Pd    0.05496   -0.07769   -0.01657
 25 Pd    0.06976   -0.06645    0.01755
 26 Pd    0.01141    0.01688    0.04523
 27 Pd    0.00611   -0.02540    0.05935
 28 Au   -0.05841   -0.01870   -0.12399
 29 Au   -0.05101   -0.00474   -0.10801
 30 Pd   -0.06589   -0.01726    0.17344
 31 Pd   -0.07505    0.06768    0.15535
 32 Pd    0.02070   -0.05167   -0.00099
 33 Au   -0.01306   -0.00126   -0.02065
 34 Au   -0.01151   -0.03477   -0.09504
 35 Au    0.03495    0.01899   -0.10619
 36 Pd   -0.01288   -0.02378    0.10073
 37 Au   -0.00499    0.02399    0.06697
 38 Pd    0.01612   -0.02094   -0.00681
 39 Pd    0.03694   -0.06178   -0.01439
 40 Pd    0.05728   -0.04649   -0.23265
 41 Pd    0.04469   -0.07606   -0.14421
 42 Pd    0.03937   -0.02551    0.08198
 43 Au    0.03104   -0.01898    0.19623
 44 Pd   -0.01311    0.02030    0.01221
 45 Pd   -0.00870    0.02967    0.05137
 46 Pd   -0.04445    0.00890    0.01012
 47 Pd   -0.01349    0.06102    0.02573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281669   -0.020313   10.098309    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.130446    2.148282    9.963896    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552612    4.014329   10.809975    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812106    1.851652   10.835303    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.235686    3.647132   11.455066    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470455    1.479357   11.579472    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962057    3.295026   12.458389    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153348    1.113633   12.479088    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708965    2.890778   13.281653    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898070    0.750775   13.291797    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378566    2.528456   14.129442    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608541    0.385719   14.126028    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068552    2.158008   14.933883    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276221    0.002992   14.931985    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792451    1.809949   15.743000    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604658    4.026254   15.764441    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504738    1.455694   16.553257    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305679    3.630899   16.561291    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206226    1.105354   17.452302    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985548    3.269060   17.475479    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889028    0.740581   18.166594    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678026    2.925602   18.167695    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.534209    0.422493   18.935123    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358886    2.575235   18.910461    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.933365    4.357520   10.044855    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.726592    6.560001   10.067002    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.158292    8.444844   10.833362    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.349430    6.264552   10.810424    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.878323    8.107435   11.462584    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.052863    5.875986   11.440714    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540073    7.736863   12.486678    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743478    5.511174   12.449234    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276838    7.357154   13.289908    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.461242    5.127506   13.279611    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.979423    7.002886   14.116756    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.167005    4.739427   14.124158    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682110    6.628482   14.943642    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.907384    4.373247   14.953000    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373959    6.256739   15.765404    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.149358    8.447063   15.757898    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091663    5.852316   16.591117    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886489    8.057893   16.570423    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779278    5.470714   17.475023    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.581579    7.691035   17.536718    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.495103    5.105835   18.176637    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.305186    7.339665   18.188611    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.152167    4.769864   18.918940    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.956226    6.990971   18.927928    ( 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 19:08:27  -138.837429  -2.02
iter:   2 19:09:21  -146.907079  -2.18  -2.34
iter:   3 19:10:16  -138.515554  -2.60  -1.83
iter:   4 19:11:16  -138.153669  -3.20  -2.50
iter:   5 19:12:11  -138.148307  -3.93  -2.94
iter:   6 19:13:05  -138.144232c -4.35  -2.98
iter:   7 19:13:59  -138.135317c -4.47  -3.05
iter:   8 19:14:53  -138.145571c -4.64  -3.23
iter:   9 19:15:47  -138.135682c -4.71  -3.17
iter:  10 19:17:06  -138.132496c -5.13  -3.27
iter:  11 19:18:16  -138.131736c -5.25  -3.48
iter:  12 19:19:19  -138.131411c -5.37  -3.64
iter:  13 19:20:13  -138.131501c -5.72  -3.75
iter:  14 19:21:07  -138.133034c -5.79  -3.85
iter:  15 19:22:02  -138.131144c -6.19  -3.79
iter:  16 19:22:57  -138.131695c -6.30  -3.86
iter:  17 19:23:53  -138.131416c -6.49  -4.09c
iter:  18 19:24:47  -138.131448c -6.77  -4.20c
iter:  19 19:25:42  -138.131497c -7.04  -4.26c
iter:  20 19:26:51  -138.131672c -6.95  -4.31c
iter:  21 19:27:56  -138.131101c -7.02  -4.33c
iter:  22 19:28:50  -138.131551c -7.00  -4.12c
iter:  23 19:29:44  -138.131473c -7.44c -4.54c

Converged after 23 iterations.

Dipole moment: (-150.058009, 4.527441, 0.062908) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -235.890101
Potential:      +28.661382
External:        +0.000000
XC:             +74.091503
Entropy (-ST):   -2.737341
Local:           -3.625587
--------------------------
Free energy:   -139.500144
Extrapolated:  -138.131473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.40059    1.50732
  0   360     -0.37742    1.41636
  0   361     -0.36521    1.36467
  0   362     -0.35469    1.31818

  1   359     -0.33405    1.22265
  1   360     -0.32509    1.17965
  1   361     -0.30072    1.05972
  1   362     -0.29257    1.01904


Fermi level: -0.28876

No gap

Forces in eV/Ang:
  0 Pd   -0.00417    0.01872    0.02684
  1 Au    0.01221    0.01871   -0.00003
  2 Pd    0.01820    0.02451    0.05812
  3 Pd   -0.02442   -0.00372    0.02842
  4 Au    0.06924    0.00233   -0.07357
  5 Pd   -0.01139   -0.00638    0.03264
  6 Pd   -0.00647    0.02019   -0.00464
  7 Pd    0.00876    0.00507    0.05426
  8 Pd   -0.06860    0.07913    0.01513
  9 Pd   -0.02224    0.01990   -0.01110
 10 Pd    0.00378    0.01760   -0.10122
 11 Pd   -0.03162   -0.00198   -0.09049
 12 Pd    0.05370    0.01146    0.03350
 13 Pd    0.03810   -0.00047    0.05723
 14 Pd    0.02076    0.00124   -0.02673
 15 Pd    0.02630   -0.01015   -0.03590
 16 Pd    0.00017   -0.01397   -0.06540
 17 Pd    0.01814    0.02381   -0.06697
 18 Pd   -0.02083   -0.00651    0.03953
 19 Pd   -0.02362    0.04856   -0.00757
 20 Pd   -0.00218   -0.02658    0.03177
 21 Pd    0.00917    0.03211   -0.00077
 22 Pd   -0.04735    0.02908    0.04737
 23 Pd   -0.03040    0.01793    0.01946
 24 Pd   -0.02043    0.00744    0.00281
 25 Pd   -0.01762   -0.02844    0.02791
 26 Pd   -0.01852   -0.00975    0.03678
 27 Pd    0.02001    0.00160    0.06358
 28 Au    0.02028   -0.07430   -0.01975
 29 Au    0.04505   -0.03025   -0.02843
 30 Pd   -0.00805   -0.02177    0.07774
 31 Pd   -0.01157   -0.00023    0.04235
 32 Pd   -0.05924    0.01586   -0.00791
 33 Au   -0.03370    0.03284   -0.00378
 34 Au   -0.00888   -0.01904   -0.10942
 35 Au   -0.00440    0.04570   -0.14535
 36 Pd    0.01078   -0.07585    0.09590
 37 Au    0.00467   -0.01533    0.03942
 38 Pd    0.02829   -0.05693   -0.01618
 39 Pd    0.06726   -0.05007   -0.03931
 40 Pd    0.01086   -0.00084   -0.06487
 41 Pd    0.01043   -0.04375   -0.04962
 42 Pd   -0.00307    0.03133    0.01688
 43 Au   -0.04312   -0.00020    0.08450
 44 Pd    0.02326   -0.00230    0.01286
 45 Pd    0.03065   -0.04749    0.03318
 46 Pd   -0.01591    0.02809   -0.00958
 47 Pd   -0.01797    0.01818    0.00857

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.280869   -0.019037   10.113854    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.140823    2.143540    9.959207    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552405    4.015165   10.816685    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810163    1.853042   10.839967    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.240719    3.648544   11.423979    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467369    1.481289   11.576080    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953727    3.300902   12.459594    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151297    1.121459   12.488725    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702914    2.898168   13.285717    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897593    0.752982   13.290670    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380320    2.530916   14.115876    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604728    0.384857   14.114758    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075228    2.157613   14.942079    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279620    0.001379   14.947702    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794956    1.807500   15.740366    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610653    4.025485   15.761715    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508797    1.449312   16.542582    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313318    3.629636   16.547910    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206480    1.103500   17.468955    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984921    3.271737   17.487138    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886782    0.738839   18.168529    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676108    2.929872   18.164519    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.519593    0.435365   18.933020    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350892    2.578230   18.901451    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.939056    4.351562   10.048700    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.732984    6.550466   10.077752    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154644    8.446447   10.841139    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.348920    6.266735   10.820145    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.878905    8.101108   11.439757    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.054389    5.873013   11.416859    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532731    7.738424   12.504941    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.733592    5.516554   12.459581    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.271854    7.357428   13.290068    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.458096    5.129332   13.278255    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.977766    7.000731   14.097095    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.167218    4.744638   14.099782    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684449    6.622241   14.963465    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.909866    4.371251   14.963522    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376289    6.252553   15.766459    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155133    8.440939   15.755325    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097330    5.849013   16.578897    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892378    8.049900   16.562408    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781270    5.471493   17.490152    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.579031    7.690406   17.569645    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498529    5.103823   18.176755    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.310749    7.336087   18.193853    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.145966    4.774170   18.908131    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.951944    6.998294   18.920940    ( 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 19:31:03  -138.257064  -2.49
iter:   2 19:31:57  -139.534250  -2.97  -2.73
iter:   3 19:32:51  -138.198521  -3.33  -2.21
iter:   4 19:33:45  -138.165289  -4.04  -2.94
iter:   5 19:34:48  -138.162395c -4.61  -3.22
iter:   6 19:35:46  -138.160381c -4.79  -3.29
iter:   7 19:36:53  -138.160280c -4.87  -3.38
iter:   8 19:37:47  -138.159108c -5.19  -3.56
iter:   9 19:38:41  -138.161247c -5.40  -3.55
iter:  10 19:39:35  -138.158947c -5.68  -3.63
iter:  11 19:40:30  -138.158983c -5.78  -3.81
iter:  12 19:41:23  -138.159172c -6.09  -3.97
iter:  13 19:42:16  -138.158995c -6.22  -4.05c
iter:  14 19:43:09  -138.158833c -6.35  -4.22c
iter:  15 19:44:03  -138.158916c -6.81  -4.35c
iter:  16 19:44:56  -138.158605c -6.94  -4.37c
iter:  17 19:45:49  -138.158940c -7.29  -4.32c
iter:  18 19:46:43  -138.158812c -7.25  -4.42c
iter:  19 19:47:36  -138.158787c -7.58c -4.57c

Converged after 19 iterations.

Dipole moment: (-150.128470, 4.408800, 0.061152) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -236.465457
Potential:      +29.090935
External:        +0.000000
XC:             +74.194613
Entropy (-ST):   -2.730258
Local:           -3.613748
--------------------------
Free energy:   -139.523916
Extrapolated:  -138.158787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.40546    1.50316
  0   360     -0.38191    1.41012
  0   361     -0.36983    1.35871
  0   362     -0.35873    1.30938

  1   359     -0.34197    1.23178
  1   360     -0.32933    1.17118
  1   361     -0.30461    1.04927
  1   362     -0.29806    1.01655


Fermi level: -0.29475

No gap

Forces in eV/Ang:
  0 Pd   -0.00856    0.00989    0.00773
  1 Au   -0.01412    0.01274   -0.00135
  2 Pd    0.01724    0.00632    0.04435
  3 Pd    0.00291   -0.02490    0.03240
  4 Au    0.03424   -0.02622   -0.02771
  5 Pd   -0.00991   -0.00808    0.04109
  6 Pd    0.03604   -0.01791   -0.00867
  7 Pd    0.01364   -0.02091    0.02411
  8 Pd   -0.05341    0.04581   -0.00291
  9 Pd   -0.02135    0.01274   -0.01179
 10 Pd    0.00203    0.00496   -0.05446
 11 Pd   -0.01811    0.00031   -0.04323
 12 Pd    0.01642    0.01748    0.01728
 13 Pd    0.01835    0.00340    0.03224
 14 Pd    0.02655   -0.01367    0.00981
 15 Pd    0.02014   -0.03442   -0.00636
 16 Pd   -0.01653    0.00563   -0.02643
 17 Pd   -0.00063    0.01358   -0.05377
 18 Pd   -0.01842   -0.00783   -0.00350
 19 Pd   -0.01877    0.02381   -0.02585
 20 Pd   -0.00656   -0.00104   -0.01114
 21 Pd    0.00849    0.02176   -0.01814
 22 Pd   -0.00836    0.00215    0.03579
 23 Pd   -0.01053    0.00825    0.01922
 24 Pd   -0.01224    0.01886   -0.02345
 25 Pd   -0.01432   -0.00561   -0.00311
 26 Pd   -0.01021   -0.01549    0.02197
 27 Pd    0.01545    0.01409    0.02684
 28 Au    0.01641   -0.02214    0.01415
 29 Au    0.03520   -0.00189   -0.00740
 30 Pd    0.01128   -0.01539    0.02513
 31 Pd    0.03826   -0.03624    0.00999
 32 Pd   -0.04729    0.04204    0.00448
 33 Au   -0.02865    0.01869    0.00188
 34 Au    0.00432    0.00948   -0.03514
 35 Au   -0.00800    0.00954   -0.05538
 36 Pd    0.00133   -0.02826    0.05336
 37 Au   -0.02516   -0.00214    0.01679
 38 Pd    0.02966   -0.02707    0.00792
 39 Pd    0.05448   -0.03151   -0.01434
 40 Pd   -0.00812    0.01319   -0.05256
 41 Pd   -0.01097   -0.00195   -0.03520
 42 Pd   -0.00883    0.02813   -0.00213
 43 Au   -0.01994    0.01056    0.02242
 44 Pd    0.00443    0.00977   -0.00316
 45 Pd   -0.01079   -0.02668   -0.01249
 46 Pd    0.00550    0.01052    0.01331
 47 Pd    0.00150   -0.00779    0.02037

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.279416   -0.017547   10.120558    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.142793    2.142754    9.957165    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.554471    4.015599   10.823972    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810437    1.850061   10.845543    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.245705    3.645695   11.410131    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465099    1.481169   11.579706    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954993    3.300598   12.459095    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152084    1.122156   12.494149    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695136    2.905277   13.286595    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895290    0.754855   13.288684    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381195    2.532618   14.104962    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601409    0.384494   14.106284    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078831    2.159736   14.947022    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282338    0.000939   14.957789    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799145    1.804398   15.741542    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.615357    4.020636   15.760712    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508219    1.447590   16.536534    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315796    3.630189   16.536974    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204477    1.101674   17.474062    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982672    3.274828   17.488411    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884979    0.738793   18.166801    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676205    2.933792   18.160669    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.513732    0.440115   18.935723    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347008    2.580126   18.899811    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.940246    4.351519   10.046693    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.734104    6.546582   10.080808    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.152352    8.445327   10.846425    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.350400    6.269360   10.826266    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.880666    8.097255   11.433522    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.058670    5.872319   11.407865    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.531130    7.737641   12.513695    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.734462    5.514054   12.464245    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.265399    7.362274   13.290973    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.454758    5.131270   13.277967    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.977764    7.001020   14.086017    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.166512    4.747143   14.084798    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.685218    6.618060   14.976769    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.906739    4.371005   14.968953    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380431    6.248865   15.768539    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163052    8.435468   15.753517    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.098391    5.849409   16.568234    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893318    8.047718   16.555896    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780929    5.474980   17.495512    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.576432    7.691765   17.583587    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.499864    5.104498   18.175956    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.310457    7.332304   18.193249    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.144669    4.776564   18.905863    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.950990    6.999676   18.920731    ( 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 19:48:55  -138.219919  -2.93
iter:   2 19:49:48  -138.997934  -3.28  -2.85
iter:   3 19:50:52  -138.184923  -3.58  -2.30
iter:   4 19:51:46  -138.174298  -4.54  -3.03
iter:   5 19:52:41  -138.169305c -5.05  -3.33
iter:   6 19:53:35  -138.168526c -5.22  -3.47
iter:   7 19:54:30  -138.168369c -5.29  -3.59
iter:   8 19:55:24  -138.168926c -5.57  -3.77
iter:   9 19:56:18  -138.168200c -5.84  -3.86
iter:  10 19:57:12  -138.168488c -5.96  -3.65
iter:  11 19:58:05  -138.168471c -6.15  -4.05c
iter:  12 19:58:59  -138.168204c -6.54  -4.17c
iter:  13 19:59:53  -138.168373c -6.76  -4.29c
iter:  14 20:00:48  -138.168154c -6.94  -4.32c
iter:  15 20:01:42  -138.168156c -6.91  -4.51c
iter:  16 20:02:36  -138.168150c -7.44c -4.61c

Converged after 16 iterations.

Dipole moment: (-150.229902, 4.333810, 0.059001) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -236.372537
Potential:      +28.987599
External:        +0.000000
XC:             +74.192863
Entropy (-ST):   -2.727649
Local:           -3.612251
--------------------------
Free energy:   -139.531975
Extrapolated:  -138.168150

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.40618    1.50144
  0   360     -0.38227    1.40674
  0   361     -0.36981    1.35346
  0   362     -0.35990    1.30936

  1   359     -0.34449    1.23812
  1   360     -0.32965    1.16699
  1   361     -0.30482    1.04441
  1   362     -0.29918    1.01625


Fermi level: -0.29593

No gap

Forces in eV/Ang:
  0 Pd   -0.00859    0.00852    0.01191
  1 Au   -0.00052   -0.00234    0.00394
  2 Pd    0.00498   -0.00373    0.01960
  3 Pd   -0.00709   -0.00278    0.00824
  4 Au    0.01073   -0.00776   -0.00160
  5 Pd    0.00232   -0.00299    0.03291
  6 Pd    0.02116   -0.01193   -0.01846
  7 Pd    0.00639   -0.01131    0.00543
  8 Pd   -0.01746    0.00463    0.01790
  9 Pd   -0.01080    0.00500    0.01283
 10 Pd   -0.00623   -0.00907   -0.01632
 11 Pd    0.00203    0.00841   -0.00373
 12 Pd    0.00489   -0.00843   -0.00204
 13 Pd    0.00040    0.00557    0.00774
 14 Pd    0.00358    0.00408   -0.00862
 15 Pd   -0.00718   -0.01085   -0.01252
 16 Pd   -0.00499    0.00640    0.00283
 17 Pd   -0.00704    0.00202    0.00194
 18 Pd   -0.00726    0.00241   -0.01538
 19 Pd   -0.00991    0.00784   -0.01671
 20 Pd   -0.00479   -0.00088   -0.01366
 21 Pd   -0.00070    0.00885   -0.00728
 22 Pd   -0.00612   -0.00217    0.00388
 23 Pd    0.00138    0.00927   -0.01103
 24 Pd    0.00120    0.00015   -0.00500
 25 Pd   -0.00327   -0.00155    0.00622
 26 Pd   -0.00048   -0.00268    0.00771
 27 Pd    0.01299   -0.00228    0.01748
 28 Au    0.01065   -0.01265    0.02310
 29 Au    0.01534   -0.00263    0.00606
 30 Pd    0.00467   -0.00911    0.00728
 31 Pd    0.02157   -0.01947   -0.00484
 32 Pd   -0.01234    0.01477    0.02048
 33 Au   -0.00104    0.01008    0.02325
 34 Au    0.00883    0.00509   -0.01854
 35 Au   -0.00861    0.00348   -0.03254
 36 Pd    0.00675   -0.00919    0.01003
 37 Au    0.00016   -0.00199    0.00471
 38 Pd    0.00446   -0.00840   -0.00819
 39 Pd    0.01355    0.00421   -0.00848
 40 Pd   -0.01106    0.01174    0.00451
 41 Pd   -0.00972    0.00885    0.01009
 42 Pd   -0.00937    0.01176   -0.00698
 43 Au   -0.01376    0.01263   -0.00070
 44 Pd   -0.00112    0.00372   -0.00727
 45 Pd   -0.00126   -0.00562   -0.01640
 46 Pd    0.00980    0.00227   -0.01268
 47 Pd   -0.00352   -0.00791   -0.00729

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.185    28.184   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    101.037   101.037   1.2% |
Hamiltonian:                                17.927     0.081   0.0% |
 Atomic:                                     5.188     3.967   0.0% |
  XC Correction:                             1.221     1.221   0.0% |
 Calculate atomic Hamiltonians:              8.131     8.131   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.040     0.040   0.0% |
 XC 3D grid:                                 4.485     4.485   0.1% |
LCAO initialization:                        95.590     0.414   0.0% |
 LCAO eigensolver:                           6.681     0.002   0.0% |
  Calculate projections:                     0.063     0.063   0.0% |
  DenseAtomicCorrection:                     0.061     0.061   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.674     0.674   0.0% |
  Potential matrix:                          5.819     5.819   0.1% |
  Sum over cells:                            0.052     0.052   0.0% |
 LCAO to grid:                              86.798    86.798   1.0% |
 Set positions (LCAO WFS):                   1.697     0.369   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.964     0.964   0.0% |
  ST tci:                                    0.313     0.313   0.0% |
  mktci:                                     0.051     0.051   0.0% |
PWDescriptor:                                0.609     0.609   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                8368.115   483.107   5.6% |-|
 Davidson:                                6831.610  1311.952  15.2% |-----|
  Apply H:                                 659.275   647.437   7.5% |--|
   HMM T:                                   11.838    11.838   0.1% |
  Subspace diag:                          1184.139     0.033   0.0% |
   calc_h_matrix:                          865.874   210.650   2.4% ||
    Apply H:                               655.225   643.042   7.4% |--|
     HMM T:                                 12.183    12.183   0.1% |
   diagonalize:                             25.329    25.329   0.3% |
   rotate_psi:                             292.903   292.903   3.4% ||
  calc. matrices:                         2557.717  1249.472  14.4% |-----|
   Apply H:                               1308.244  1284.587  14.8% |-----|
    HMM T:                                  23.657    23.657   0.3% |
  diagonalize:                             555.881   555.881   6.4% |--|
  rotate_psi:                              562.646   562.646   6.5% |--|
 Density:                                  655.673     0.006   0.0% |
  Atomic density matrices:                   3.466     3.466   0.0% |
  Mix:                                     242.002   242.002   2.8% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          410.097   410.091   4.7% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              372.477     1.795   0.0% |
  Atomic:                                   82.647    57.568   0.7% |
   XC Correction:                           25.079    25.079   0.3% |
  Calculate atomic Hamiltonians:           185.831   185.831   2.1% ||
  Communicate:                               0.400     0.400   0.0% |
  Poisson:                                   1.007     1.007   0.0% |
  XC 3D grid:                              100.797   100.797   1.2% |
 Orthonormalize:                            25.248     0.002   0.0% |
  calc_s_matrix:                             4.682     4.682   0.1% |
  inverse-cholesky:                          0.342     0.342   0.0% |
  projections:                              13.776    13.776   0.2% |
  rotate_psi_s:                              6.445     6.445   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      42.088    42.088   0.5% |
-------------------------------------------------------------------
Total:                                              8653.581 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 20:02:51 2023
