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

User:   lacmarco@node027.cluster
Date:   Thu Mar 23 14:57:21 2023
Arch:   x86_64
Pid:    65756
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: -10381091.531122

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.21 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Au     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                PAu            PPd                
          Pd             Au             Pd        
                   Pd     Pd      Pd              
             Pd     Au      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                APd    Pd       Au                
          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 Au     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 Au     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 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 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 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 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     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 14:59:44  -179.173694
iter:   2 15:00:33  -167.119308  -1.28  -1.20
iter:   3 15:01:22  -159.600271  -1.61  -1.27
iter:   4 15:02:11  -144.532093  -0.62  -1.31
iter:   5 15:03:16  -153.246275  -1.49  -1.69
iter:   6 15:04:21  -141.185904  -1.89  -1.64
iter:   7 15:05:26  -139.311024  -2.25  -1.84
iter:   8 15:06:32  -138.486950  -2.19  -1.95
iter:   9 15:07:38  -138.265849  -2.60  -2.08
iter:  10 15:08:45  -138.110397  -3.01  -2.16
iter:  11 15:09:51  -137.936125c -2.74  -2.23
iter:  12 15:10:58  -137.992197c -3.12  -2.32
iter:  13 15:12:04  -137.997504c -3.47  -2.38
iter:  14 15:13:10  -137.842748c -3.76  -2.36
iter:  15 15:14:14  -137.823351c -3.54  -2.50
iter:  16 15:15:09  -137.810414c -3.89  -2.63
iter:  17 15:15:59  -137.802288c -3.99  -2.72
iter:  18 15:16:49  -137.801161c -4.26  -2.83
iter:  19 15:17:43  -137.798125c -4.56  -2.91
iter:  20 15:18:37  -137.795742c -4.71  -2.98
iter:  21 15:19:30  -137.814516c -4.49  -3.06
iter:  22 15:20:26  -137.795839c -4.82  -2.95
iter:  23 15:21:21  -137.791856c -5.09  -3.12
iter:  24 15:22:16  -137.791215c -5.07  -3.24
iter:  25 15:23:12  -137.790883c -5.32  -3.36
iter:  26 15:24:07  -137.790292c -5.38  -3.49
iter:  27 15:25:03  -137.790884c -5.86  -3.68
iter:  28 15:25:58  -137.790860c -5.86  -3.59
iter:  29 15:26:54  -137.789579c -5.86  -3.59
iter:  30 15:27:49  -137.789478c -6.10  -3.99
iter:  31 15:28:45  -137.789498c -6.55  -4.14c
iter:  32 15:29:40  -137.789542c -6.54  -4.24c
iter:  33 15:30:36  -137.789736c -6.72  -4.40c
iter:  34 15:31:31  -137.789662c -7.07  -4.32c
iter:  35 15:32:27  -137.789610c -7.70c -4.34c

Converged after 35 iterations.

Dipole moment: (-157.799915, -0.415558, -0.008818) |e|*Ang

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

Kinetic:       -232.667912
Potential:      +29.214926
External:        +0.000000
XC:             +70.411283
Entropy (-ST):   -2.645485
Local:           -3.425164
--------------------------
Free energy:   -139.112352
Extrapolated:  -137.789610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42538    1.56627
  0   358     -0.39103    1.43843
  0   359     -0.36848    1.34304
  0   360     -0.33501    1.18793

  1   357     -0.34210    1.22186
  1   358     -0.33848    1.20458
  1   359     -0.32003    1.11476
  1   360     -0.30266    1.02841


Fermi level: -0.29698

No gap

Forces in eV/Ang:
  0 Pd    0.06821   -0.11349    0.50194
  1 Pd    0.08871   -0.14849    0.29399
  2 Au    0.30460   -0.20020   -0.52289
  3 Pd   -0.04501   -0.27726    0.13690
  4 Au    0.04291   -0.10394   -0.75373
  5 Pd   -0.09090   -0.23740   -0.21927
  6 Pd   -0.03933   -0.27287    0.04518
  7 Pd    0.05406   -0.09622   -0.19247
  8 Pd    0.02157   -0.29413    0.28444
  9 Pd    0.07807   -0.04477    0.00579
 10 Pd   -0.17262    0.00730    0.05724
 11 Pd   -0.23185   -0.02668   -0.12485
 12 Pd    0.18589   -0.02864   -0.00097
 13 Au    0.11788   -0.11470   -0.20580
 14 Pd   -0.31106    0.00479   -0.29173
 15 Pd   -0.04879    0.26048   -0.24037
 16 Au    0.21956    0.04861   -0.13844
 17 Pd    0.15848    0.03920    0.20685
 18 Pd    0.25698    0.16118    0.36786
 19 Pd   -0.10273   -0.02171    0.21544
 20 Pd   -0.16893    0.00731   -0.08679
 21 Au   -0.33130    0.42819    0.43705
 22 Au   -0.03082   -0.28918    0.30346
 23 Pd    0.16504    0.16418   -0.21506
 24 Au   -0.23539   -0.10291   -0.32057
 25 Pd    0.11164    0.19881    0.22846
 26 Pd   -0.01295    0.03679    0.18486
 27 Pd    0.01174    0.27873    0.02763
 28 Pd   -0.09920    0.26106   -0.25298
 29 Pd   -0.14719    0.29140   -0.37237
 30 Pd    0.02129    0.16160   -0.19467
 31 Au   -0.11285    0.33298    0.25983
 32 Pd    0.08322    0.08250   -0.11031
 33 Pd   -0.00027    0.09850    0.26841
 34 Pd    0.00131    0.23245    0.17723
 35 Au    0.07209    0.09454    0.29212
 36 Pd   -0.06335   -0.07780    0.06199
 37 Pd    0.11413   -0.08068    0.11635
 38 Pd   -0.16190   -0.12241   -0.04067
 39 Pd    0.19863    0.13455   -0.14904
 40 Pd    0.21651   -0.09987    0.09827
 41 Pd   -0.10061   -0.31781   -0.11198
 42 Pd   -0.02125    0.07867    0.16002
 43 Pd   -0.01713   -0.30404    0.34420
 44 Pd    0.04081   -0.01226   -0.08745
 45 Au   -0.06753    0.06536    0.36890
 46 Pd   -0.04745   -0.06674   -0.45117
 47 Pd    0.03156   -0.01883   -0.37245

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287707   -0.011349   10.050194    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084943    2.183796   10.029399    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.618567    4.010829   10.767098    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788420    1.804478   10.833077    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.285177    3.654014   11.563400    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476609    1.442023   11.616847    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969732    3.270681   12.462678    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.183885    1.089700   12.438913    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692670    2.902113   13.305990    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903135    0.728405   13.278125    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366031    2.565816   14.102657    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.564922    0.363773   14.084448    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.094661    2.195781   14.916223    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.292674   -0.011470   14.895739    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.761814    1.832683   15.706534    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583228    4.056897   15.711670    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.507655    1.470624   16.541249    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296734    3.668328   16.575778    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204177    1.115440   17.411266    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.963392    3.295797   17.396024    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878435    0.733613   18.185188    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.657383    2.974346   18.237572    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.585025    0.337523   19.043599    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.399797    2.581504   18.991746    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.847719    4.386999    9.967943    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677608    6.615816   10.022846    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177184    8.431818   10.837873    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384467    6.257367   10.822150    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861338    8.087804   11.613476    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061353    5.892193   11.601536    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.566166    7.711418   12.438693    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.757567    5.529911   12.484143    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289207    7.337067   13.266515    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485672    5.140022   13.304387    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973796    6.985621   14.114656    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.185688    4.773185   14.126145    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660110    6.588155   14.922518    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882671    4.389222   14.927955    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367103    6.217254   15.731639    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.198342    8.441594   15.720802    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097723    5.853066   16.564920    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.861197    8.029917   16.543895    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766727    5.504479   17.390481    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.562325    7.664853   17.408899    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489781    5.128946   18.185122    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.274133    7.335352   18.230757    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.173734    4.757057   18.968136    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.976821    6.960493   18.976008    ( 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 15:34:28  -142.423114  -1.44
iter:   2 15:35:28  -147.253935  -1.76  -1.94
iter:   3 15:36:27  -142.667246  -1.95  -1.81
iter:   4 15:37:28  -138.655138  -2.70  -1.95
iter:   5 15:38:28  -138.324513  -2.96  -2.38
iter:   6 15:39:27  -138.214408  -3.48  -2.49
iter:   7 15:40:27  -138.146215c -3.42  -2.60
iter:   8 15:41:27  -138.150293c -3.51  -2.79
iter:   9 15:42:28  -138.127466c -4.21  -2.85
iter:  10 15:43:27  -138.122260c -4.69  -3.00
iter:  11 15:44:28  -138.120010c -4.73  -3.08
iter:  12 15:45:27  -138.118834c -4.52  -3.16
iter:  13 15:46:26  -138.119600c -4.99  -3.33
iter:  14 15:47:27  -138.119321c -5.22  -3.45
iter:  15 15:48:27  -138.119010c -5.31  -3.55
iter:  16 15:49:26  -138.119139c -5.45  -3.62
iter:  17 15:50:22  -138.118286c -5.76  -3.58
iter:  18 15:51:19  -138.117978c -5.99  -3.70
iter:  19 15:52:19  -138.117746c -6.10  -3.80
iter:  20 15:53:18  -138.117592c -6.30  -3.89
iter:  21 15:54:19  -138.117470c -6.34  -3.96
iter:  22 15:55:19  -138.117513c -6.68  -4.02c
iter:  23 15:56:19  -138.117647c -6.71  -4.02c
iter:  24 15:57:20  -138.117490c -6.65  -3.92
iter:  25 15:58:20  -138.117569c -6.69  -4.14c
iter:  26 15:59:20  -138.117604c -7.01  -4.33c
iter:  27 16:00:20  -138.117618c -7.32  -4.43c
iter:  28 16:01:20  -138.117609c -7.22  -4.50c
iter:  29 16:02:20  -138.117646c -7.08  -4.47c
iter:  30 16:03:20  -138.117596c -7.42c -4.23c

Converged after 30 iterations.

Dipole moment: (-154.620345, 0.741992, -0.009511) |e|*Ang

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

Kinetic:       -242.131159
Potential:      +37.158340
External:        +0.000000
XC:             +71.618259
Entropy (-ST):   -2.644916
Local:           -3.440578
--------------------------
Free energy:   -139.440054
Extrapolated:  -138.117596

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42762    1.54253
  0   358     -0.39558    1.41988
  0   359     -0.37681    1.33963
  0   360     -0.33777    1.15717

  1   357     -0.34988    1.21558
  1   358     -0.34042    1.17008
  1   359     -0.32942    1.11623
  1   360     -0.31245    1.03188


Fermi level: -0.30607

No gap

Forces in eV/Ang:
  0 Pd    0.05353   -0.02901    0.16986
  1 Pd    0.12039   -0.14913    0.06311
  2 Au   -0.08452   -0.02611   -0.14442
  3 Pd    0.01752    0.01031    0.05270
  4 Au    0.01268    0.07282   -0.22471
  5 Pd   -0.05379   -0.02309   -0.12054
  6 Pd   -0.01097    0.09188    0.02904
  7 Pd   -0.05069    0.08064    0.08144
  8 Pd    0.04061    0.05460   -0.11147
  9 Pd   -0.02828   -0.05343   -0.03204
 10 Pd    0.08316    0.05121   -0.15200
 11 Pd    0.01138   -0.08004    0.01077
 12 Pd   -0.08371   -0.00794   -0.00913
 13 Au    0.02252   -0.03726    0.06028
 14 Pd    0.05798    0.02458    0.14020
 15 Pd   -0.05351   -0.03917    0.07927
 16 Au   -0.12327   -0.05829    0.12538
 17 Pd    0.04790   -0.02121   -0.05756
 18 Pd    0.08099   -0.02893    0.13998
 19 Pd    0.02528   -0.02834    0.14806
 20 Pd    0.06417    0.04011   -0.06061
 21 Au   -0.06280   -0.00267    0.13333
 22 Au   -0.03300    0.01549   -0.03896
 23 Pd   -0.03970    0.03537   -0.14698
 24 Au    0.00804   -0.03917    0.03821
 25 Pd    0.00713   -0.00213    0.18635
 26 Pd    0.04755    0.01783    0.03763
 27 Pd   -0.01358    0.02234    0.05721
 28 Pd   -0.05949    0.05947   -0.18605
 29 Pd   -0.01677    0.02617   -0.14261
 30 Pd   -0.05589    0.03467    0.07703
 31 Au   -0.06919   -0.08842   -0.12385
 32 Pd    0.07167   -0.04277    0.00981
 33 Pd    0.03780   -0.04943   -0.15959
 34 Pd   -0.05929    0.02405   -0.01071
 35 Au    0.04150   -0.03796   -0.15473
 36 Pd   -0.01114    0.11473    0.07794
 37 Pd    0.00815   -0.00937    0.04437
 38 Pd    0.04234    0.09373    0.10445
 39 Pd   -0.05039   -0.06460    0.04307
 40 Pd    0.00903    0.00495    0.01026
 41 Pd    0.10052    0.06094    0.00715
 42 Pd    0.02903   -0.00246    0.13061
 43 Pd    0.00023   -0.02804    0.15539
 44 Pd   -0.00468   -0.02919   -0.04241
 45 Au   -0.05390    0.05348    0.10345
 46 Pd   -0.01170    0.00064   -0.19220
 47 Pd   -0.01052   -0.00983   -0.18287

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294715   -0.016407   10.077134    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099642    2.164954   10.041179    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.614289    4.004663   10.742610    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789605    1.801047   10.841125    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.287277    3.660310   11.526284    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469198    1.435576   11.599984    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967878    3.276290   12.466615    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.179202    1.096982   12.444699    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697491    2.903274   13.298417    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901310    0.721794   13.274698    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372332    2.571567   14.086887    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562356    0.354533   14.083576    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088517    2.194436   14.915202    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.297090   -0.017455   14.898979    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763068    1.835465   15.717146    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576541    4.056879   15.716428    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.497717    1.465015   16.552755    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304609    3.666641   16.572854    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217313    1.114913   17.432713    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.964481    3.292323   17.415851    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882708    0.738143   18.177094    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.645024    2.981102   18.259427    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.580889    0.334465   19.044311    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.398150    2.588096   18.972045    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.844728    4.380998    9.966866    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680231    6.618855   10.047097    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182199    8.434384   10.845054    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383167    6.264413   10.828895    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853164    8.098642   11.588854    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057085    5.899868   11.579725    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.560371    7.717890   12.443958    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.748101    5.525670   12.474803    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298458    7.333722   13.265777    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489824    5.136209   13.291258    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967299    6.992092   14.116396    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.191437    4.770568   14.113942    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657842    6.599488   14.932109    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.885445    4.386863   14.934749    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369093    6.225545   15.742454    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.196071    8.436706   15.723084    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.102280    5.851966   16.567665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.870592    8.031385   16.542837    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769569    5.505504   17.407477    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.562068    7.656764   17.431651    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489939    5.125535   18.179018    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.267095    7.342309   18.248205    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.171667    4.756029   18.939575    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.976184    6.959102   18.949769    ( 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 16:04:49  -139.439277  -2.14
iter:   2 16:05:49  -139.265976  -2.29  -2.21
iter:   3 16:06:49  -139.131006c -2.85  -2.31
iter:   4 16:07:50  -138.238203  -3.42  -2.25
iter:   5 16:08:50  -138.209539  -4.18  -2.87
iter:   6 16:09:52  -138.203072c -4.12  -3.03
iter:   7 16:10:51  -138.199270c -4.63  -3.11
iter:   8 16:11:51  -138.196762c -4.62  -3.23
iter:   9 16:12:51  -138.196721c -4.98  -3.38
iter:  10 16:13:49  -138.200603c -5.27  -3.49
iter:  11 16:14:40  -138.196150c -5.31  -3.33
iter:  12 16:15:30  -138.196125c -5.57  -3.67
iter:  13 16:16:21  -138.196208c -5.82  -3.80
iter:  14 16:17:12  -138.196066c -6.09  -3.86
iter:  15 16:18:03  -138.196076c -6.27  -3.98
iter:  16 16:18:54  -138.196357c -6.11  -4.03c
iter:  17 16:19:48  -138.195826c -6.45  -3.85
iter:  18 16:21:01  -138.195770c -6.79  -4.29c
iter:  19 16:22:15  -138.195756c -7.17  -4.41c
iter:  20 16:23:28  -138.195734c -7.07  -4.44c
iter:  21 16:24:42  -138.195739c -7.38  -4.56c
iter:  22 16:25:56  -138.195745c -7.50c -4.60c

Converged after 22 iterations.

Dipole moment: (-153.389666, 1.614150, -0.008318) |e|*Ang

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

Kinetic:       -243.129520
Potential:      +37.899959
External:        +0.000000
XC:             +71.783712
Entropy (-ST):   -2.636195
Local:           -3.431799
--------------------------
Free energy:   -139.513843
Extrapolated:  -138.195745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43241    1.54040
  0   358     -0.40014    1.41640
  0   359     -0.38297    1.34300
  0   360     -0.34189    1.15091

  1   357     -0.35453    1.21203
  1   358     -0.34171    1.15007
  1   359     -0.33478    1.11602
  1   360     -0.31796    1.03242


Fermi level: -0.31147

No gap

Forces in eV/Ang:
  0 Pd    0.04794   -0.00125    0.06617
  1 Pd    0.09352   -0.10935    0.01921
  2 Au   -0.04593   -0.01305   -0.09266
  3 Pd    0.00548    0.05791    0.01103
  4 Au   -0.00403    0.03122   -0.16439
  5 Pd   -0.01518    0.03154   -0.07107
  6 Pd   -0.00666    0.05113    0.01179
  7 Pd   -0.03537    0.05912    0.09543
  8 Pd    0.02106    0.02737   -0.05326
  9 Pd   -0.01471    0.02973    0.03670
 10 Pd    0.00897   -0.01609   -0.05013
 11 Pd    0.02636    0.02454   -0.00872
 12 Pd   -0.01879   -0.01846    0.04124
 13 Au   -0.03221    0.05213    0.11309
 14 Pd    0.03201    0.01425    0.04120
 15 Pd    0.01407   -0.03714    0.02858
 16 Au    0.00493   -0.01380   -0.02643
 17 Pd   -0.00771   -0.05249   -0.17707
 18 Pd   -0.01880   -0.01988    0.04145
 19 Pd    0.02569   -0.00497    0.06157
 20 Pd    0.06596   -0.00701   -0.01481
 21 Au   -0.00368   -0.01986    0.10580
 22 Au   -0.02839    0.03229   -0.00898
 23 Pd   -0.04748    0.01350   -0.07158
 24 Au    0.00192   -0.04345    0.02398
 25 Pd   -0.00179   -0.00563    0.09030
 26 Pd    0.01162    0.00171    0.00853
 27 Pd   -0.02049   -0.01446    0.03254
 28 Pd   -0.01374   -0.03147   -0.08422
 29 Pd    0.01970    0.00312   -0.09022
 30 Pd   -0.05242   -0.01735    0.15401
 31 Au   -0.03635   -0.01305    0.01827
 32 Pd   -0.00980   -0.02457    0.02011
 33 Pd   -0.01387   -0.00524   -0.07684
 34 Pd    0.00869   -0.04832   -0.06147
 35 Au    0.00101    0.01017   -0.09881
 36 Pd    0.00638   -0.01384   -0.00625
 37 Pd   -0.00277    0.02224    0.02601
 38 Pd    0.05083   -0.00586    0.01895
 39 Pd   -0.02038   -0.02649    0.05851
 40 Pd   -0.01220    0.00132   -0.09983
 41 Pd    0.04829    0.04960   -0.01482
 42 Pd    0.02070   -0.02080    0.06735
 43 Pd    0.00698    0.03131    0.09950
 44 Pd   -0.00788   -0.02562   -0.02047
 45 Au   -0.01498    0.02975    0.07151
 46 Pd   -0.01220    0.02158   -0.06482
 47 Pd   -0.02231    0.01043   -0.07295

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307147   -0.020433   10.107545    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.123891    2.135265   10.053676    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.607844    3.997077   10.708657    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790608    1.806026   10.848571    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.288125    3.667556   11.471187    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461890    1.435024   11.576986    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965372    3.284646   12.471096    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171474    1.109563   12.461619    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703719    2.905129   13.288859    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898796    0.723069   13.279321    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374998    2.571759   14.071184    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562910    0.353829   14.080222    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084408    2.190294   14.921715    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.295146   -0.012856   14.917493    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765565    1.839327   15.726072    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575063    4.053537   15.720892    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.496158    1.460442   16.552360    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309024    3.657309   16.543602    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223577    1.113118   17.454645    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968218    3.289503   17.438654    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894127    0.739278   18.169560    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.634457    2.985994   18.293326    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.573645    0.335124   19.046625    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391139    2.595554   18.947602    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.840864    4.369431    9.966731    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682510    6.621690   10.077141    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186517    8.436371   10.852196    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379166    6.268648   10.838104    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.845627    8.101653   11.559383    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056634    5.907558   11.549249    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548808    7.720001   12.470579    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.735915    5.525177   12.476278    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.302330    7.328825   13.267570    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489515    5.134560   13.274741    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965574    6.989739   14.108820    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.195289    4.772091   14.094411    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657077    6.601851   14.936510    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.887662    4.388556   14.943889    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376881    6.227248   15.750577    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.193758    8.431316   15.732474    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.104952    5.850497   16.553140    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882324    8.036911   16.538498    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.774262    5.503371   17.429224    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.562934    7.654593   17.463853    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489143    5.119335   18.171497    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.260275    7.351580   18.273289    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.168015    4.758430   18.909176    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.972429    6.959973   18.920040    ( 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 16:27:43  -138.964966  -2.06
iter:   2 16:28:57  -141.190247  -2.30  -2.31
iter:   3 16:30:11  -139.022964  -2.66  -2.07
iter:   4 16:31:25  -138.285976  -3.36  -2.35
iter:   5 16:32:39  -138.263297  -3.83  -2.91
iter:   6 16:33:49  -138.257971c -4.28  -2.99
iter:   7 16:35:03  -138.252174c -4.46  -3.11
iter:   8 16:36:21  -138.251070c -4.66  -3.24
iter:   9 16:37:39  -138.251557c -5.00  -3.37
iter:  10 16:38:58  -138.252140c -5.12  -3.43
iter:  11 16:40:16  -138.249824c -5.40  -3.42
iter:  12 16:41:34  -138.249799c -5.46  -3.69
iter:  13 16:42:52  -138.249533c -5.93  -3.71
iter:  14 16:44:10  -138.249475c -6.14  -3.82
iter:  15 16:45:28  -138.249470c -6.18  -3.89
iter:  16 16:46:44  -138.249263c -6.15  -3.93
iter:  17 16:48:03  -138.249236c -6.40  -4.10c
iter:  18 16:49:21  -138.249184c -6.84  -4.23c
iter:  19 16:50:36  -138.249190c -6.99  -4.28c
iter:  20 16:51:53  -138.249198c -7.03  -4.36c
iter:  21 16:53:14  -138.249221c -7.27  -4.46c
iter:  22 16:54:34  -138.249230c -7.41c -4.46c

Converged after 22 iterations.

Dipole moment: (-152.835417, 1.888099, -0.009835) |e|*Ang

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

Kinetic:       -243.910177
Potential:      +38.425797
External:        +0.000000
XC:             +71.968954
Entropy (-ST):   -2.622964
Local:           -3.422321
--------------------------
Free energy:   -139.560711
Extrapolated:  -138.249230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44192    1.53868
  0   358     -0.40773    1.40645
  0   359     -0.39464    1.35042
  0   360     -0.35162    1.14966

  1   357     -0.36414    1.21021
  1   358     -0.34792    1.13153
  1   359     -0.34427    1.11356
  1   360     -0.32854    1.03541


Fermi level: -0.32146

No gap

Forces in eV/Ang:
  0 Pd    0.01042    0.00420    0.01800
  1 Pd    0.02530   -0.03269   -0.01931
  2 Au   -0.00976    0.02434   -0.02304
  3 Pd    0.01759    0.03517   -0.01245
  4 Au    0.00701   -0.02030   -0.05595
  5 Pd    0.02521    0.03314   -0.01482
  6 Pd   -0.02274    0.01195    0.00545
  7 Pd   -0.01716    0.01621    0.07268
  8 Pd   -0.00518    0.03974    0.00603
  9 Pd    0.00461    0.03844    0.05838
 10 Pd   -0.03173    0.01207   -0.05001
 11 Pd   -0.01312    0.05846   -0.03354
 12 Pd    0.04786    0.01474    0.05775
 13 Au   -0.00161   -0.00428    0.09972
 14 Pd    0.02471    0.02503   -0.00803
 15 Pd    0.03011   -0.03126   -0.01192
 16 Au    0.00141    0.03167   -0.03289
 17 Pd   -0.00890   -0.03273   -0.11777
 18 Pd   -0.04158    0.00565    0.00151
 19 Pd    0.00198    0.00692   -0.01719
 20 Pd    0.01283   -0.02020    0.03347
 21 Au    0.04324   -0.03714    0.03840
 22 Au   -0.00364    0.05036    0.01447
 23 Pd   -0.02682    0.00073   -0.00730
 24 Au    0.00452   -0.01289    0.00451
 25 Pd    0.00269   -0.01217    0.00294
 26 Pd   -0.00584   -0.02829    0.02202
 27 Pd   -0.02533   -0.03505    0.00541
 28 Pd    0.01668   -0.02994    0.02602
 29 Pd    0.01722   -0.03144   -0.03706
 30 Pd   -0.00645    0.00633    0.11451
 31 Au    0.01181   -0.03017    0.03789
 32 Pd   -0.06323    0.03923    0.04200
 33 Pd   -0.02587   -0.03064   -0.00830
 34 Pd    0.02529    0.00385   -0.05425
 35 Au   -0.04224   -0.01488   -0.10510
 36 Pd    0.03942   -0.05999    0.04211
 37 Pd   -0.00203   -0.00992    0.01417
 38 Pd    0.00306   -0.02547   -0.01843
 39 Pd    0.01268   -0.00894    0.03932
 40 Pd   -0.01763    0.00739   -0.09477
 41 Pd    0.01445   -0.00147   -0.04835
 42 Pd    0.00933   -0.01386   -0.00960
 43 Pd    0.00664    0.03193    0.02428
 44 Pd    0.01066    0.00151   -0.00759
 45 Au    0.00913   -0.01026    0.01421
 46 Pd   -0.02896    0.02076   -0.01162
 47 Pd   -0.02858    0.01265    0.02218

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313561   -0.022245   10.124997    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.137277    2.118377   10.057410    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.604248    3.996777   10.690143    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793541    1.811010   10.850851    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.289882    3.667925   11.439305    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461646    1.437644   11.564684    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961051    3.289402   12.474009    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166056    1.116652   12.477226    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705771    2.911012   13.285860    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898475    0.727139   13.287868    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372492    2.574870   14.056498    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.560275    0.359592   14.074283    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088853    2.190928   14.931220    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.295639   -0.013855   14.936666    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769510    1.844487   15.729339    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577237    4.048679   15.721155    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.493915    1.462433   16.550187    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311011    3.649989   16.519219    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.222861    1.113554   17.466114    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.969566    3.288891   17.447128    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899627    0.737830   18.170257    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.634375    2.984280   18.313226    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.570248    0.341191   19.049850    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385435    2.599374   18.935313    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.839452    4.363082    9.966608    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684255    6.621726   10.091359    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187981    8.433589   10.859080    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374304    6.266911   10.842867    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843939    8.101189   11.549237    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057701    5.907383   11.530519    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543590    7.723197   12.494402    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.732024    5.520308   12.480117    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296800    7.332376   13.273568    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486801    5.129092   13.266608    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967127    6.991543   14.099956    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.191841    4.769920   14.072225    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661761    6.596646   14.945893    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.888770    4.386929   14.950000    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379550    6.225913   15.752596    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.194684    8.427717   15.740712    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.104567    5.850746   16.536947    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.889443    8.038016   16.530211    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777417    5.501241   17.437737    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.563998    7.656141   17.481421    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490524    5.117125   18.166928    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.258030    7.354275   18.286397    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.162469    4.761609   18.892309    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.967362    6.961608   18.908734    ( 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 16:56:30  -138.340676  -2.47
iter:   2 16:57:50  -138.568860  -3.20  -2.80
iter:   3 16:59:09  -138.353569c -3.53  -2.51
iter:   4 17:00:29  -138.272828c -4.17  -2.77
iter:   5 17:01:49  -138.270444c -4.55  -3.23
iter:   6 17:03:09  -138.268876c -4.60  -3.31
iter:   7 17:04:29  -138.268287c -4.97  -3.46
iter:   8 17:05:49  -138.268032c -5.23  -3.54
iter:   9 17:07:09  -138.271294c -5.30  -3.68
iter:  10 17:08:28  -138.267659c -5.50  -3.42
iter:  11 17:09:47  -138.267405c -5.89  -3.80
iter:  12 17:11:06  -138.267381c -6.16  -3.95
iter:  13 17:12:25  -138.267265c -6.35  -4.01c
iter:  14 17:13:44  -138.267271c -6.46  -4.09c
iter:  15 17:15:03  -138.267318c -6.48  -4.22c
iter:  16 17:16:22  -138.267164c -6.77  -4.11c
iter:  17 17:17:40  -138.267151c -7.14  -4.36c
iter:  18 17:18:58  -138.267144c -7.26  -4.50c
iter:  19 17:20:17  -138.267140c -7.29  -4.57c
iter:  20 17:21:35  -138.267174c -7.56c -4.63c

Converged after 20 iterations.

Dipole moment: (-152.689428, 2.146121, -0.010723) |e|*Ang

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

Kinetic:       -244.501138
Potential:      +38.884085
External:        +0.000000
XC:             +72.075703
Entropy (-ST):   -2.614976
Local:           -3.418337
--------------------------
Free energy:   -139.574662
Extrapolated:  -138.267174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44797    1.53716
  0   358     -0.41277    1.40040
  0   359     -0.40178    1.35330
  0   360     -0.35909    1.15449

  1   357     -0.37114    1.21267
  1   358     -0.35429    1.13100
  1   359     -0.34937    1.10673
  1   360     -0.33513    1.03594


Fermi level: -0.32794

No gap

Forces in eV/Ang:
  0 Pd   -0.01156   -0.00362    0.00333
  1 Pd   -0.01701    0.00261   -0.02259
  2 Au    0.01534    0.02186    0.01429
  3 Pd    0.01728   -0.00092    0.00416
  4 Au    0.00293   -0.04463   -0.01318
  5 Pd    0.02676    0.02439    0.01199
  6 Pd   -0.00614   -0.03800   -0.01544
  7 Pd    0.01346   -0.00520    0.03689
  8 Pd   -0.03042    0.02479    0.00632
  9 Pd   -0.00161    0.04078    0.02682
 10 Pd   -0.02608   -0.01770   -0.01913
 11 Pd    0.00191    0.05111   -0.01295
 12 Pd    0.04099    0.00604    0.02561
 13 Au   -0.00746    0.02538    0.06337
 14 Pd    0.01937    0.00704   -0.00098
 15 Pd    0.02362   -0.01859   -0.00907
 16 Au   -0.00172    0.02237   -0.03988
 17 Pd   -0.00546    0.00800   -0.03435
 18 Pd   -0.02761    0.01273   -0.00764
 19 Pd    0.00380    0.01133   -0.03316
 20 Pd   -0.02012   -0.01216    0.02920
 21 Au    0.02029   -0.00610   -0.01528
 22 Au    0.00522    0.02111    0.01128
 23 Pd    0.00924    0.00569    0.02478
 24 Au    0.00521    0.00389   -0.01000
 25 Pd    0.00516    0.00250   -0.01863
 26 Pd   -0.01164   -0.02877    0.04346
 27 Pd   -0.01680   -0.02171    0.00912
 28 Pd    0.03101   -0.01591    0.06976
 29 Pd    0.00307   -0.02588    0.00661
 30 Pd    0.00962   -0.00549    0.03596
 31 Au    0.03235   -0.00422    0.03344
 32 Pd   -0.04553    0.03191    0.02783
 33 Pd   -0.02618   -0.00983    0.01082
 34 Pd    0.01241    0.00252   -0.04143
 35 Au   -0.03087    0.01700   -0.05619
 36 Pd    0.02256   -0.05466    0.02513
 37 Pd   -0.01353    0.00196   -0.01012
 38 Pd    0.00139   -0.04563   -0.02533
 39 Pd    0.03027    0.01189    0.02396
 40 Pd   -0.01837   -0.00254   -0.06047
 41 Pd   -0.00515   -0.01227   -0.01759
 42 Pd   -0.00321   -0.01857   -0.03379
 43 Pd   -0.00629    0.02777   -0.00439
 44 Pd    0.00759    0.01055   -0.01345
 45 Au    0.00704   -0.01275   -0.02310
 46 Pd   -0.02316    0.00544   -0.00498
 47 Pd   -0.01100    0.00646    0.03076

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313958   -0.023351   10.130722    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.139155    2.113590   10.055757    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.604455    3.999417   10.686762    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796650    1.812225   10.852354    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.290762    3.662953   11.428714    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464600    1.441293   11.562450    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959202    3.286547   12.472904    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166085    1.118388   12.486395    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702642    2.916256   13.284764    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897872    0.732842   13.292927    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369458    2.573770   14.049192    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.560167    0.366744   14.071451    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.094258    2.191801   14.936567    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.294952   -0.011101   14.949873    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773656    1.846792   15.731492    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580284    4.044653   15.720946    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.491826    1.465189   16.545848    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311141    3.649196   16.508702    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219783    1.114945   17.468860    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970661    3.289962   17.446030    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898930    0.736325   18.173669    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.636554    2.982853   18.316713    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.569872    0.345595   19.051486    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384906    2.601229   18.934485    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.840027    4.361860    9.965822    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685329    6.621934   10.093801    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187268    8.429372   10.866563    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.370895    6.263770   10.845665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.847074    8.099480   11.554392    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058239    5.904067   11.526024    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543135    7.723460   12.505205    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.734765    5.517608   12.483938    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290308    7.336869   13.278686    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483167    5.126043   13.264492    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968490    6.992412   14.092398    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.187422    4.771219   14.058278    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665668    6.589557   14.952017    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.887271    4.386762   14.950409    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380816    6.220671   15.750804    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.198236    8.427757   15.746161    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.102062    5.850573   16.525547    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891399    8.037424   16.526212    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777993    5.498284   17.436416    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.563422    7.659980   17.486088    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491756    5.117736   18.163785    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.257950    7.353699   18.287104    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.158125    4.763058   18.886243    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.964686    6.962722   18.908630    ( 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 17:23:28  -138.386245  -2.96
iter:   2 17:24:38  -138.565659  -3.22  -2.73
iter:   3 17:25:40  -138.567310c -3.49  -2.52
iter:   4 17:26:45  -138.279844c -4.02  -2.51
iter:   5 17:27:52  -138.276456c -4.98  -3.27
iter:   6 17:28:58  -138.275319c -5.15  -3.41
iter:   7 17:30:05  -138.274819c -5.34  -3.56
iter:   8 17:31:11  -138.274786c -5.46  -3.71
iter:   9 17:32:17  -138.274941c -6.00  -3.87
iter:  10 17:33:24  -138.274975c -6.06  -3.82
iter:  11 17:34:30  -138.274444c -6.08  -3.82
iter:  12 17:35:37  -138.274427c -6.44  -4.16c
iter:  13 17:36:43  -138.274321c -6.80  -4.23c
iter:  14 17:37:49  -138.274301c -6.96  -4.35c
iter:  15 17:38:56  -138.274267c -7.03  -4.45c
iter:  16 17:40:01  -138.274283c -7.21  -4.46c
iter:  17 17:41:06  -138.274241c -7.47c -4.42c

Converged after 17 iterations.

Dipole moment: (-152.799927, 2.118322, -0.011551) |e|*Ang

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

Kinetic:       -244.434642
Potential:      +38.824428
External:        +0.000000
XC:             +72.054757
Entropy (-ST):   -2.612539
Local:           -3.412514
--------------------------
Free energy:   -139.580510
Extrapolated:  -138.274241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44912    1.53606
  0   358     -0.41391    1.39910
  0   359     -0.40325    1.35338
  0   360     -0.36203    1.16173

  1   357     -0.37261    1.21279
  1   358     -0.35666    1.13551
  1   359     -0.35000    1.10268
  1   360     -0.33679    1.03697


Fermi level: -0.32939

No gap

Forces in eV/Ang:
  0 Pd   -0.00785   -0.00708    0.01129
  1 Pd   -0.01237   -0.00882   -0.00670
  2 Au    0.01297    0.00576    0.01802
  3 Pd    0.00431   -0.02311    0.00621
  4 Au   -0.00169   -0.02855    0.00204
  5 Pd    0.01158    0.00458    0.01661
  6 Pd    0.00248   -0.02849   -0.02524
  7 Pd    0.01653   -0.02482    0.00182
  8 Pd   -0.02391    0.00143    0.00299
  9 Pd    0.00279    0.00726    0.00711
 10 Pd    0.00066   -0.00900    0.00165
 11 Pd    0.00486    0.00425    0.00379
 12 Pd    0.00850    0.01513    0.00102
 13 Au    0.00476    0.00123    0.01186
 14 Pd    0.00053   -0.00761    0.00809
 15 Pd    0.00316   -0.00758   -0.00830
 16 Au   -0.00077    0.01568    0.00940
 17 Pd    0.00755    0.00817    0.00832
 18 Pd   -0.00767    0.02009   -0.00011
 19 Pd    0.00073    0.01109   -0.02239
 20 Pd   -0.01940    0.00193    0.01499
 21 Au   -0.00016    0.00908   -0.02749
 22 Au    0.00218   -0.00029   -0.00770
 23 Pd    0.02013    0.00756    0.01050
 24 Au    0.00827    0.00536    0.00230
 25 Pd   -0.00054    0.01181   -0.00828
 26 Pd   -0.00502   -0.00513    0.04200
 27 Pd    0.00367   -0.00738    0.01587
 28 Pd    0.01713   -0.00076    0.06595
 29 Pd    0.00097   -0.01345    0.02068
 30 Pd    0.01471    0.00403    0.00083
 31 Au    0.00912    0.01070   -0.00222
 32 Pd   -0.01844    0.02379    0.02356
 33 Pd   -0.00503   -0.00031    0.01073
 34 Pd    0.00212    0.01431   -0.01072
 35 Au   -0.00642    0.00005   -0.01886
 36 Pd   -0.00136   -0.00189    0.00589
 37 Pd   -0.02259    0.00548   -0.02047
 38 Pd    0.00109   -0.01133   -0.02258
 39 Pd    0.02372    0.01262   -0.00312
 40 Pd   -0.00034    0.00088   -0.01046
 41 Pd   -0.01181   -0.01964    0.00661
 42 Pd   -0.01925   -0.00268   -0.02543
 43 Pd   -0.01639    0.00874   -0.01111
 44 Pd   -0.00697    0.01151   -0.01055
 45 Au    0.00188   -0.00605   -0.03351
 46 Pd   -0.00158   -0.00007   -0.01056
 47 Pd    0.00400   -0.00656   -0.00437

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312534   -0.024136   10.131552    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.137061    2.112596   10.053529    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605950    4.001419   10.690289    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797962    1.809945   10.852885    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.290660    3.657974   11.429613    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467282    1.443231   11.565246    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959157    3.282407   12.469202    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168341    1.115283   12.488604    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698608    2.918075   13.284961    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898134    0.735256   13.295116    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368820    2.572390   14.048190    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.561011    0.369250   14.071444    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.096688    2.194216   14.937946    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.295283   -0.010350   14.954360    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775044    1.846272   15.732932    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581674    4.042416   15.719889    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.491163    1.468111   16.546076    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311661    3.650146   16.507592    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217234    1.117709   17.468011    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970998    3.291810   17.441594    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896182    0.736055   18.176945    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.638148    2.982709   18.312221    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.570367    0.347162   19.050418    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.387254    2.602066   18.936886    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.841713    4.362789    9.966439    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685244    6.623042   10.091746    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186269    8.427544   10.873108    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.370649    6.261382   10.847926    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850482    8.098296   11.565655    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058837    5.900746   11.529243    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.545302    7.723730   12.507583    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.737201    5.517867   12.484349    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285886    7.341182   13.283136    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481591    5.125150   13.265691    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969315    6.994165   14.089129    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.185159    4.771239   14.052702    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666659    6.587429   14.953965    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883777    4.387454   14.947416    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381184    6.218020   15.747093    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.201933    8.429381   15.746983    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.100982    5.850891   16.521598    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890027    8.034988   16.526257    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775524    5.497207   17.431724    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.561222    7.662644   17.484037    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491136    5.119606   18.162152    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.258610    7.352285   18.281532    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.157063    4.763496   18.885426    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.964568    6.962186   18.909878    ( 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 17:42:44  -138.343676  -3.33
iter:   2 17:43:51  -138.461739  -3.43  -2.79
iter:   3 17:44:59  -138.444609c -3.73  -2.63
iter:   4 17:46:06  -138.277888c -4.28  -2.63
iter:   5 17:47:14  -138.277136c -5.30  -3.49
iter:   6 17:48:21  -138.276948c -5.52  -3.63
iter:   7 17:49:26  -138.276936c -5.82  -3.79
iter:   8 17:50:29  -138.277064c -5.94  -3.90
iter:   9 17:51:31  -138.277116c -6.29  -4.02c
iter:  10 17:52:34  -138.277066c -6.51  -4.03c
iter:  11 17:53:40  -138.276874c -6.59  -4.05c
iter:  12 17:54:47  -138.276785c -6.83  -4.33c
iter:  13 17:55:53  -138.276778c -7.25  -4.47c
iter:  14 17:57:01  -138.276779c -7.37  -4.55c
iter:  15 17:58:08  -138.276801c -7.36  -4.67c
iter:  16 17:59:16  -138.276829c -7.62c -4.78c

Converged after 16 iterations.

Dipole moment: (-152.820595, 2.108364, -0.012676) |e|*Ang

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

Kinetic:       -243.889095
Potential:      +38.400769
External:        +0.000000
XC:             +71.937268
Entropy (-ST):   -2.612669
Local:           -3.419437
--------------------------
Free energy:   -139.583164
Extrapolated:  -138.276829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44786    1.53529
  0   358     -0.41339    1.40126
  0   359     -0.40201    1.35250
  0   360     -0.36213    1.16727

  1   357     -0.37165    1.21316
  1   358     -0.35651    1.13988
  1   359     -0.34858    1.10080
  1   360     -0.33574    1.03690


Fermi level: -0.32835

No gap

Forces in eV/Ang:
  0 Pd   -0.00044   -0.00766    0.01896
  1 Pd    0.00439   -0.01074   -0.00184
  2 Au    0.00088   -0.00685    0.00289
  3 Pd    0.00304   -0.01727   -0.00171
  4 Au    0.00164   -0.01188   -0.00505
  5 Pd   -0.00502   -0.00571    0.01206
  6 Pd    0.00275   -0.00327   -0.00877
  7 Pd    0.00170   -0.00382   -0.00373
  8 Pd   -0.00223   -0.00993    0.01009
  9 Pd    0.00501   -0.00140    0.00993
 10 Pd    0.00626   -0.00340    0.01543
 11 Pd    0.00861   -0.00356    0.02485
 12 Pd   -0.01034    0.00072   -0.01475
 13 Au    0.00290    0.00832    0.00840
 14 Pd   -0.00587   -0.00145    0.00300
 15 Pd   -0.01370    0.00593   -0.01545
 16 Au    0.00271    0.00009    0.01053
 17 Pd    0.00261    0.00935    0.01245
 18 Pd    0.01309    0.00550    0.00956
 19 Pd    0.00000    0.00077   -0.00249
 20 Pd   -0.00868    0.01319    0.01064
 21 Au   -0.00647    0.00990   -0.00857
 22 Au   -0.00663   -0.00261    0.00332
 23 Pd    0.00541    0.00895    0.00469
 24 Au    0.00583   -0.00556   -0.00693
 25 Pd   -0.00359    0.00805    0.00691
 26 Pd    0.00740   -0.00013    0.02424
 27 Pd    0.01166    0.00121    0.01732
 28 Pd    0.00329    0.00954    0.02242
 29 Pd   -0.00655   -0.00008    0.01177
 30 Pd    0.00287   -0.00016   -0.00982
 31 Au   -0.00015    0.00444   -0.00685
 32 Pd    0.01591   -0.01443    0.01263
 33 Pd    0.00280    0.00127    0.01258
 34 Pd   -0.00945    0.00312    0.01368
 35 Au    0.00395   -0.00220   -0.00294
 36 Pd   -0.00967    0.01037   -0.01133
 37 Pd    0.00181    0.00036   -0.01968
 38 Pd   -0.00410    0.00452   -0.00462
 39 Pd   -0.00149    0.01338   -0.00859
 40 Pd   -0.00019   -0.00091    0.00586
 41 Pd   -0.00424    0.00120    0.00629
 42 Pd   -0.00632   -0.00062   -0.00869
 43 Pd   -0.00215   -0.00961   -0.00183
 44 Pd   -0.01154    0.00512   -0.01153
 45 Au   -0.00940    0.00750   -0.02537
 46 Pd    0.00680   -0.00046   -0.01730
 47 Pd    0.00654   -0.00601   -0.01272

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    43.420    43.419   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    149.623   149.623   1.4% ||
Hamiltonian:                                21.892     0.118   0.0% |
 Atomic:                                     3.908     2.605   0.0% |
  XC Correction:                             1.303     1.303   0.0% |
 Calculate atomic Hamiltonians:             12.092    12.092   0.1% |
 Communicate:                                0.081     0.081   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.081     0.081   0.0% |
 XC 3D grid:                                 5.610     5.610   0.1% |
LCAO initialization:                        82.758     0.270   0.0% |
 LCAO eigensolver:                           5.344     0.001   0.0% |
  Calculate projections:                     0.033     0.033   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.079     0.079   0.0% |
  Orbital Layouts:                           0.346     0.346   0.0% |
  Potential matrix:                          4.827     4.827   0.0% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              76.125    76.125   0.7% |
 Set positions (LCAO WFS):                   1.018     0.233   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.535     0.535   0.0% |
  ST tci:                                    0.198     0.198   0.0% |
  mktci:                                     0.050     0.050   0.0% |
PWDescriptor:                                0.558     0.558   0.0% |
Redistribute:                                0.045     0.045   0.0% |
SCF-cycle:                               10588.770   327.333   3.0% ||
 Davidson:                                8902.176  1569.504  14.4% |-----|
  Apply H:                                 943.751   926.228   8.5% |--|
   HMM T:                                   17.523    17.523   0.2% |
  Subspace diag:                          1558.773     0.041   0.0% |
   calc_h_matrix:                         1191.728   247.633   2.3% ||
    Apply H:                               944.095   925.363   8.5% |--|
     HMM T:                                 18.732    18.732   0.2% |
   diagonalize:                             34.222    34.222   0.3% |
   rotate_psi:                             332.782   332.782   3.0% ||
  calc. matrices:                         3344.387  1489.405  13.6% |----|
   Apply H:                               1854.982  1820.331  16.6% |------|
    HMM T:                                  34.651    34.651   0.3% |
  diagonalize:                             855.404   855.404   7.8% |--|
  rotate_psi:                              630.358   630.358   5.8% |-|
 Density:                                  877.322     0.008   0.0% |
  Atomic density matrices:                   1.694     1.694   0.0% |
  Mix:                                     345.576   345.576   3.2% ||
  Multipole moments:                         0.134     0.134   0.0% |
  Pseudo density:                          529.910   529.902   4.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              452.181     2.382   0.0% |
  Atomic:                                   51.236    23.256   0.2% |
   XC Correction:                           27.980    27.980   0.3% |
  Calculate atomic Hamiltonians:           277.612   277.612   2.5% ||
  Communicate:                               0.186     0.186   0.0% |
  Poisson:                                   1.382     1.382   0.0% |
  XC 3D grid:                              119.383   119.383   1.1% |
 Orthonormalize:                            29.757     0.003   0.0% |
  calc_s_matrix:                             5.284     5.284   0.0% |
  inverse-cholesky:                          0.747     0.747   0.0% |
  projections:                              16.256    16.256   0.1% |
  rotate_psi_s:                              7.467     7.467   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      48.279    48.279   0.4% |
-------------------------------------------------------------------
Total:                                             10935.346 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 17:59:36 2023
