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

User:   lacmarco@node026.cluster
Date:   Thu Mar 23 15:01:01 2023
Arch:   x86_64
Pid:    53508
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: 224.78 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Au        
                   Au             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Au     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PAu    Pd       Pd                
          Au                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     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 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     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 Au     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 15:05:07  -177.037263
iter:   2 15:06:21  -165.952222  -1.30  -1.21
iter:   3 15:07:31  -165.040539  -1.54  -1.27
iter:   4 15:08:40  -196.068343  -0.89  -1.28
iter:   5 15:09:50  -162.005293  -0.65  -1.25
iter:   6 15:11:00  -145.766453  -1.68  -1.69
iter:   7 15:12:12  -140.074203  -1.68  -1.80
iter:   8 15:13:22  -139.882606  -2.48  -1.81
iter:   9 15:14:31  -139.229117  -2.25  -1.88
iter:  10 15:15:38  -137.577474  -2.34  -1.96
iter:  11 15:16:45  -137.249941  -2.60  -2.10
iter:  12 15:17:45  -137.173407  -3.01  -2.19
iter:  13 15:18:46  -137.002925c -3.05  -2.25
iter:  14 15:19:48  -136.944173c -2.95  -2.34
iter:  15 15:20:43  -136.963948c -3.65  -2.46
iter:  16 15:21:43  -136.903754c -3.53  -2.52
iter:  17 15:22:48  -136.925456c -3.61  -2.71
iter:  18 15:23:53  -136.907284c -4.21  -2.76
iter:  19 15:24:56  -136.890838c -4.60  -2.86
iter:  20 15:26:03  -136.887307c -4.48  -3.05
iter:  21 15:27:07  -136.887886c -4.81  -3.22
iter:  22 15:28:15  -136.886500c -5.01  -3.33
iter:  23 15:29:26  -136.885285c -5.54  -3.42
iter:  24 15:30:44  -136.887459c -5.45  -3.49
iter:  25 15:32:00  -136.884816c -5.59  -3.42
iter:  26 15:33:18  -136.884414c -5.67  -3.61
iter:  27 15:34:33  -136.884298c -6.04  -3.74
iter:  28 15:35:51  -136.884224c -6.18  -3.88
iter:  29 15:37:07  -136.884146c -5.95  -3.90
iter:  30 15:38:24  -136.884416c -6.64  -4.08c
iter:  31 15:39:40  -136.884178c -6.74  -4.04c
iter:  32 15:40:56  -136.884219c -6.98  -4.13c
iter:  33 15:42:12  -136.884323c -6.86  -4.33c
iter:  34 15:43:28  -136.884289c -7.62c -4.44c

Converged after 34 iterations.

Dipole moment: (-156.552237, 0.637820, 0.000122) |e|*Ang

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

Kinetic:       -221.646537
Potential:      +21.236280
External:        +0.000000
XC:             +68.295188
Entropy (-ST):   -2.628880
Local:           -3.454781
--------------------------
Free energy:   -138.198729
Extrapolated:  -136.884289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.34099    1.47576
  0   358     -0.32993    1.43186
  0   359     -0.31273    1.35937
  0   360     -0.28916    1.25271

  1   357     -0.28439    1.23025
  1   358     -0.27804    1.19998
  1   359     -0.25861    1.10519
  1   360     -0.24048    1.01493


Fermi level: -0.23749

No gap

Forces in eV/Ang:
  0 Pd    0.23330   -0.05459    0.23488
  1 Pd   -0.00253   -0.02681    0.41479
  2 Pd    0.04053    0.26921   -0.11249
  3 Au   -0.18309   -0.13935   -0.65959
  4 Pd    0.09476    0.16905   -0.23002
  5 Au    0.23658    0.09909   -0.80910
  6 Pd   -0.36052    0.14638   -0.00683
  7 Pd    0.23073    0.20495   -0.16986
  8 Au   -0.02400    0.21799    0.38558
  9 Pd   -0.16372   -0.26591    0.20289
 10 Pd    0.10695    0.12356    0.07311
 11 Pd   -0.28153   -0.13839    0.36823
 12 Pd    0.27577    0.12069   -0.34131
 13 Au   -0.00911    0.29148   -0.37461
 14 Pd   -0.08040   -0.00917    0.10466
 15 Pd   -0.34442   -0.11489   -0.11080
 16 Pd   -0.34105    0.01957    0.08148
 17 Au    0.23059   -0.18081   -0.01755
 18 Au    0.32302    0.03169    0.91522
 19 Pd    0.35554    0.05997    0.26843
 20 Pd    0.15428   -0.05848   -0.10156
 21 Pd   -0.08633   -0.12065   -0.12614
 22 Pd   -0.19034    0.13227   -0.37638
 23 Pd   -0.17962   -0.02038   -0.16534
 24 Pd    0.01338    0.08406    0.40442
 25 Pd   -0.00273   -0.18935    0.32963
 26 Pd   -0.08145   -0.04709    0.10612
 27 Pd    0.07543   -0.06133    0.05918
 28 Pd   -0.26134   -0.24859   -0.28344
 29 Pd   -0.02998    0.03868   -0.21901
 30 Au   -0.06285   -0.23865   -0.27573
 31 Pd   -0.20461    0.10736   -0.11639
 32 Pd    0.38383   -0.09045   -0.19485
 33 Pd    0.13987   -0.07565   -0.08878
 34 Pd    0.02386   -0.00810    0.11101
 35 Pd    0.17060   -0.01575   -0.17184
 36 Pd   -0.42825   -0.22292   -0.16002
 37 Pd   -0.10113    0.10960   -0.01281
 38 Au    0.23181   -0.03647   -0.37272
 39 Pd    0.40288    0.07776   -0.09431
 40 Pd    0.36869    0.08005    0.10191
 41 Pd   -0.12713   -0.03473    0.03495
 42 Pd   -0.22866   -0.13566    0.23612
 43 Au   -0.42742    0.01534    0.94067
 44 Au   -0.24811   -0.08075    0.78191
 45 Pd    0.35472    0.00968    0.20445
 46 Pd    0.12482    0.16166   -0.24736
 47 Pd   -0.12008    0.04269   -0.49263

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304216   -0.005459   10.023488    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075819    2.195964   10.041479    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592160    4.057770   10.808138    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.774611    1.818269   10.753428    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290362    3.681314   11.615771    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.509358    1.475673   11.557863    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937613    3.312606   12.457476    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.201552    1.119818   12.441174    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.688114    2.953326   13.316104    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.878955    0.706290   13.297836    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393987    2.577442   14.104244    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.559954    0.352602   14.133756    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.103649    2.210714   14.882189    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279974    0.029148   14.878859    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784881    1.831287   15.746173    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.553664    4.019361   15.724626    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.451595    1.467720   16.563241    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.303945    3.646328   16.553338    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.210781    1.102492   17.466001    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009219    3.303965   17.401323    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910755    0.727034   18.183710    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681881    2.919462   18.181252    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569073    0.379668   18.975615    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365331    2.563048   18.996719    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872596    4.405696   10.040442    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666171    6.577000   10.032963    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170334    8.423430   10.829998    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390836    6.223361   10.825304    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.845124    8.036839   11.610430    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.073074    5.866921   11.616873    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.557753    7.671393   12.430587    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748391    5.507348   12.446521    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.319269    7.319772   13.258062    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499687    5.122607   13.268669    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976051    6.961566   14.108034    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.195539    4.762156   14.079749    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.623619    6.573643   14.900318    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861145    4.408250   14.915039    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.406474    6.225847   15.698434    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.218767    8.435915   15.726276    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.112941    5.871059   16.565284    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.858545    8.058226   16.558588    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.745986    5.483046   17.398092    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.521295    7.696792   17.468547    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.460889    5.122097   18.272057    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.316358    7.329784   18.214312    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.190961    4.779897   18.988517    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.961657    6.966645   18.963989    ( 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 15:45:24  -147.161833  -1.17
iter:   2 15:46:43  -160.277930  -1.43  -1.78
iter:   3 15:48:02  -141.180643  -1.79  -1.59
iter:   4 15:49:22  -138.109723  -2.34  -1.98
iter:   5 15:50:42  -137.864917  -2.80  -2.27
iter:   6 15:52:01  -137.994047c -2.74  -2.33
iter:   7 15:53:14  -137.447615  -3.30  -2.33
iter:   8 15:54:25  -137.416029  -3.64  -2.67
iter:   9 15:55:40  -137.402670c -3.91  -2.78
iter:  10 15:57:00  -137.400803c -4.41  -2.90
iter:  11 15:58:20  -137.393858c -4.53  -2.95
iter:  12 15:59:41  -137.389172c -4.33  -3.06
iter:  13 16:01:02  -137.391344c -4.65  -3.18
iter:  14 16:02:18  -137.390132c -5.09  -3.26
iter:  15 16:03:30  -137.389105c -5.01  -3.34
iter:  16 16:04:44  -137.388160c -5.09  -3.51
iter:  17 16:05:59  -137.388021c -5.40  -3.59
iter:  18 16:07:12  -137.387709c -5.67  -3.63
iter:  19 16:08:25  -137.387672c -5.87  -3.70
iter:  20 16:09:39  -137.387540c -5.99  -3.75
iter:  21 16:10:53  -137.387478c -6.25  -3.72
iter:  22 16:12:08  -137.387057c -6.24  -3.82
iter:  23 16:13:22  -137.387044c -6.41  -4.00c
iter:  24 16:14:33  -137.387018c -6.50  -4.08c
iter:  25 16:15:46  -137.387054c -6.81  -4.21c
iter:  26 16:16:58  -137.387053c -6.77  -4.28c
iter:  27 16:18:10  -137.387207c -7.01  -4.28c
iter:  28 16:19:23  -137.387109c -7.12  -4.23c
iter:  29 16:20:36  -137.387125c -7.50c -4.60c

Converged after 29 iterations.

Dipole moment: (-160.073649, -1.622949, -0.004369) |e|*Ang

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

Kinetic:       -234.489985
Potential:      +32.249075
External:        +0.000000
XC:             +69.623547
Entropy (-ST):   -2.634195
Local:           -3.452663
--------------------------
Free energy:   -138.704222
Extrapolated:  -137.387125

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.35120    1.47643
  0   358     -0.33746    1.42163
  0   359     -0.32270    1.35911
  0   360     -0.28951    1.20686

  1   357     -0.29154    1.21658
  1   358     -0.28817    1.20044
  1   359     -0.26851    1.10454
  1   360     -0.25263    1.02549


Fermi level: -0.24753

No gap

Forces in eV/Ang:
  0 Pd    0.21296   -0.10155    0.05095
  1 Pd   -0.03745    0.01070    0.15122
  2 Pd   -0.02525    0.00089    0.02772
  3 Au    0.08975   -0.03824   -0.09158
  4 Pd   -0.02934    0.10998   -0.17741
  5 Au   -0.14176    0.10082   -0.27238
  6 Pd    0.07468    0.03229   -0.02329
  7 Pd   -0.02967    0.03706   -0.02502
  8 Au   -0.06422   -0.18814   -0.30045
  9 Pd    0.11224    0.04929   -0.11245
 10 Pd   -0.02177    0.01052   -0.11282
 11 Pd   -0.04579    0.00350   -0.12260
 12 Pd    0.10081    0.00096    0.06835
 13 Au    0.01505   -0.02494    0.19087
 14 Pd   -0.12124    0.02530    0.02722
 15 Pd    0.03586    0.15555    0.21957
 16 Pd    0.10198   -0.04497   -0.05272
 17 Au    0.05044   -0.01619    0.01038
 18 Au    0.07479   -0.11908    0.30763
 19 Pd    0.13651   -0.00855    0.15158
 20 Pd    0.08165    0.00978    0.00376
 21 Pd   -0.04601    0.01490    0.00247
 22 Pd   -0.22027    0.15054   -0.05383
 23 Pd   -0.14317    0.00846   -0.09691
 24 Pd   -0.00912    0.03223    0.23636
 25 Pd   -0.00641   -0.10752    0.06323
 26 Pd   -0.00899   -0.05143   -0.00267
 27 Pd    0.09734   -0.05075   -0.04325
 28 Pd   -0.12645    0.05082   -0.12834
 29 Pd   -0.03571    0.03610   -0.20020
 30 Au   -0.06275    0.10109    0.09370
 31 Pd   -0.14000   -0.04017    0.04327
 32 Pd    0.08062   -0.02228   -0.08837
 33 Pd    0.05707   -0.02578   -0.05284
 34 Pd   -0.00736   -0.05473   -0.03732
 35 Pd    0.09337    0.02323   -0.04289
 36 Pd    0.03696    0.00058    0.09313
 37 Pd   -0.13387    0.02801    0.01291
 38 Au   -0.14952    0.10176    0.18523
 39 Pd   -0.08300    0.05235    0.04543
 40 Pd    0.02749   -0.06972   -0.09354
 41 Pd    0.05777   -0.06945   -0.04401
 42 Pd    0.03894   -0.09186    0.18249
 43 Au    0.15851   -0.12519    0.23471
 44 Au   -0.06441    0.06251    0.18975
 45 Pd   -0.01658   -0.07049   -0.05004
 46 Pd    0.04247    0.06352   -0.18585
 47 Pd   -0.00438    0.04905   -0.17630

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.333264   -0.018192   10.033971    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071471    2.196663   10.067022    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590061    4.063185   10.809100    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.781300    1.811129   10.729899    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.288864    3.697274   11.590869    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.497755    1.489201   11.510631    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939070    3.319201   12.454668    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.202700    1.128116   12.434950    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.680269    2.936033   13.289228    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888607    0.706701   13.288932    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393599    2.581087   14.092737    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.549142    0.350272   14.126951    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.120662    2.213205   14.883299    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281522    0.032038   14.893374    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769378    1.834010   15.751363    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.550983    4.034947   15.747642    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.456570    1.462945   16.558797    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.314285    3.640901   16.554183    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.225741    1.089449   17.519374    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.031906    3.304167   17.424019    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923172    0.727002   18.182137    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674895    2.918791   18.179047    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.540034    0.399557   18.962008    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.345353    2.563616   18.982333    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871814    4.411054   10.075553    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665381    6.560921   10.046726    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167695    8.416597   10.831786    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.403497    6.216326   10.821508    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.825452    8.037766   11.590105    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068384    5.871827   11.589571    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.549310    7.678286   12.435900    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.728283    5.504855   12.449192    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.336098    7.315429   13.244073    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508997    5.118154   13.260851    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975677    6.955125   14.105942    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.209624    4.764512   14.071436    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.619409    6.569310   14.907849    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.843784    4.413628   14.916267    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.393887    6.236808   15.712340    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.217191    8.443459   15.729629    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.123372    5.864635   16.556558    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.862667    8.049569   16.554225    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.745943    5.469825   17.423699    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.531054    7.682726   17.514051    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.448599    5.127679   18.309267    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.321455    7.321884   18.212603    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.198299    4.790378   18.962304    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.958785    6.973118   18.934031    ( 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 16:22:19  -140.295078  -1.79
iter:   2 16:23:33  -140.483875  -1.98  -2.04
iter:   3 16:24:46  -140.833859  -2.33  -2.09
iter:   4 16:25:59  -137.682296  -2.90  -2.01
iter:   5 16:27:10  -137.572629  -3.70  -2.61
iter:   6 16:28:22  -137.552474c -3.80  -2.77
iter:   7 16:29:34  -137.537155c -4.37  -2.84
iter:   8 16:30:43  -137.526262c -4.08  -2.96
iter:   9 16:31:43  -137.522533c -4.48  -3.12
iter:  10 16:32:41  -137.521553c -5.06  -3.25
iter:  11 16:33:44  -137.520813c -4.79  -3.36
iter:  12 16:34:50  -137.520955c -5.41  -3.58
iter:  13 16:35:56  -137.521781c -5.63  -3.63
iter:  14 16:36:59  -137.520693c -5.83  -3.62
iter:  15 16:37:55  -137.520632c -5.76  -3.79
iter:  16 16:38:58  -137.520490c -5.97  -3.96
iter:  17 16:40:16  -137.520395c -6.31  -4.05c
iter:  18 16:41:39  -137.520374c -6.75  -4.13c
iter:  19 16:42:57  -137.520258c -6.70  -4.18c
iter:  20 16:44:10  -137.520388c -7.07  -4.22c
iter:  21 16:45:25  -137.520256c -6.93  -4.17c
iter:  22 16:46:46  -137.520292c -7.05  -4.40c
iter:  23 16:48:07  -137.520336c -7.23  -4.58c
iter:  24 16:49:46  -137.520355c -7.46c -4.76c

Converged after 24 iterations.

Dipole moment: (-159.777104, -1.431476, -0.008394) |e|*Ang

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

Kinetic:       -237.254634
Potential:      +34.445838
External:        +0.000000
XC:             +70.052912
Entropy (-ST):   -2.626582
Local:           -3.451180
--------------------------
Free energy:   -138.833646
Extrapolated:  -137.520355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.35859    1.47203
  0   358     -0.34368    1.41213
  0   359     -0.33078    1.35718
  0   360     -0.29375    1.18631

  1   357     -0.30018    1.21713
  1   358     -0.29364    1.18577
  1   359     -0.27374    1.08823
  1   360     -0.25981    1.01877


Fermi level: -0.25605

No gap

Forces in eV/Ang:
  0 Pd    0.09823   -0.09748    0.02506
  1 Pd    0.00671    0.01362    0.01235
  2 Pd   -0.01625    0.00584   -0.00200
  3 Au   -0.00375   -0.02336   -0.11378
  4 Pd   -0.01745    0.01943   -0.08865
  5 Au    0.02315   -0.02127   -0.16229
  6 Pd    0.03373   -0.03167    0.03276
  7 Pd   -0.10951   -0.00331    0.11998
  8 Au    0.00849   -0.00737   -0.00343
  9 Pd    0.02129    0.03639   -0.08007
 10 Pd   -0.03125   -0.00889   -0.08214
 11 Pd    0.04251    0.02023   -0.10016
 12 Pd   -0.04918   -0.03942    0.08447
 13 Au    0.01933    0.00954    0.12140
 14 Pd    0.06424    0.04897   -0.06593
 15 Pd    0.02053    0.00982   -0.00796
 16 Pd    0.08836   -0.05042   -0.09081
 17 Au    0.01845   -0.03171   -0.04972
 18 Au   -0.01082    0.00293    0.14819
 19 Pd   -0.03670   -0.03708    0.09151
 20 Pd   -0.00286   -0.00122    0.02301
 21 Pd    0.02151    0.04160    0.04284
 22 Pd   -0.08959    0.06714   -0.01120
 23 Pd   -0.09608    0.02044   -0.05255
 24 Pd   -0.01319   -0.01920    0.04391
 25 Pd    0.02179   -0.02191    0.04021
 26 Pd    0.03195    0.01112   -0.06359
 27 Pd   -0.01061   -0.00048   -0.05258
 28 Pd   -0.00237    0.02072   -0.07890
 29 Pd   -0.02348    0.01165   -0.12949
 30 Au   -0.03856    0.08959    0.08992
 31 Pd    0.00951    0.02916    0.15092
 32 Pd   -0.06490    0.00932    0.05777
 33 Pd   -0.02245    0.01208    0.05240
 34 Pd   -0.01583    0.02186   -0.05856
 35 Pd   -0.07657    0.02834    0.00199
 36 Pd    0.05587    0.01821    0.07200
 37 Pd    0.08889   -0.05237    0.01446
 38 Au   -0.02997   -0.00917    0.06304
 39 Pd   -0.07336   -0.01321   -0.00133
 40 Pd   -0.06649   -0.03863   -0.14153
 41 Pd    0.11567   -0.02461   -0.09162
 42 Pd    0.05111   -0.00120    0.11643
 43 Au    0.02177    0.01414    0.14863
 44 Au    0.02085   -0.00827    0.13898
 45 Pd   -0.01765   -0.06116   -0.02444
 46 Pd    0.00939    0.00621   -0.08620
 47 Pd    0.02890    0.03399   -0.04120

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.360772   -0.037679   10.043662    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070703    2.198673   10.082316    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587236    4.068403   10.808252    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.781866    1.803796   10.698769    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286556    3.707762   11.566397    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.498491    1.492295   11.461948    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941486    3.318465   12.458216    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.189331    1.132616   12.448335    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.678202    2.929985   13.281370    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894103    0.709876   13.275606    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389846    2.582276   14.077005    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.548649    0.351109   14.112942    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.122590    2.209524   14.893035    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.284836    0.036981   14.913421    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771842    1.842047   15.744799    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.550005    4.041537   15.754633    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.468388    1.453979   16.544669    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.322933    3.632696   16.547219    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.232770    1.085000   17.569334    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.038527    3.299414   17.448354    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928936    0.726326   18.183979    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674518    2.923503   18.183286    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.514130    0.418145   18.951901    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.322172    2.566608   18.967734    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869721    4.411105   10.099066    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668180    6.549860   10.060678    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170570    8.415113   10.824232    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.407586    6.212975   10.812945    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.815185    8.039036   11.568392    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062912    5.875758   11.558374    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.539917    7.691891   12.448623    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.720027    5.508963   12.470974    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.336593    7.314304   13.245247    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.510602    5.117507   13.264568    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973454    6.955664   14.097623    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.205582    4.769383   14.067015    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.622212    6.568363   14.919833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.848887    4.409129   14.918724    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.386556    6.239500   15.723769    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.209383    8.445179   15.729972    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.120995    5.857220   16.533621    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879862    8.042332   16.539625    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.751368    5.463315   17.452493    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.534460    7.679349   17.561189    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.444688    5.128013   18.350427    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.323883    7.310059   18.210122    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.203580    4.796746   18.937525    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.960807    6.980911   18.912201    ( 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 16:51:42  -138.308116  -2.07
iter:   2 16:53:04  -138.538128  -2.42  -2.29
iter:   3 16:54:54  -138.440062c -2.91  -2.33
iter:   4 16:56:17  -137.622978  -3.42  -2.28
iter:   5 16:57:40  -137.601936  -4.13  -2.89
iter:   6 16:59:04  -137.597131c -4.31  -3.04
iter:   7 17:00:27  -137.592913c -4.39  -3.13
iter:   8 17:01:51  -137.592354c -4.74  -3.29
iter:   9 17:03:15  -137.591368c -5.06  -3.38
iter:  10 17:04:44  -137.602155c -4.97  -3.46
iter:  11 17:06:11  -137.590559c -5.15  -3.20
iter:  12 17:07:37  -137.590544c -5.70  -3.78
iter:  13 17:09:01  -137.590550c -6.00  -3.86
iter:  14 17:10:23  -137.590433c -5.99  -3.95
iter:  15 17:11:43  -137.590449c -6.12  -4.11c
iter:  16 17:13:03  -137.590496c -6.43  -4.19c
iter:  17 17:14:15  -137.590350c -6.68  -3.94
iter:  18 17:15:25  -137.590349c -7.09  -4.30c
iter:  19 17:16:36  -137.590308c -6.86  -4.37c
iter:  20 17:17:48  -137.590331c -7.17  -4.50c
iter:  21 17:18:59  -137.590358c -7.43c -4.64c

Converged after 21 iterations.

Dipole moment: (-158.948187, -0.708646, -0.011240) |e|*Ang

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

Kinetic:       -240.041685
Potential:      +36.634276
External:        +0.000000
XC:             +70.564447
Entropy (-ST):   -2.612780
Local:           -3.441006
--------------------------
Free energy:   -138.896748
Extrapolated:  -137.590358

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36746    1.46504
  0   358     -0.35142    1.39989
  0   359     -0.34086    1.35462
  0   360     -0.30315    1.18019

  1   357     -0.30970    1.21169
  1   358     -0.30010    1.16541
  1   359     -0.28043    1.06845
  1   360     -0.26744    1.00360


Fermi level: -0.26671

No gap

Forces in eV/Ang:
  0 Pd    0.01208   -0.05798    0.01033
  1 Pd    0.00062   -0.01123   -0.02059
  2 Pd   -0.02523   -0.02798    0.03076
  3 Au    0.01541    0.01823   -0.04772
  4 Pd   -0.00505   -0.02482    0.00168
  5 Au    0.02941   -0.02847   -0.07394
  6 Pd   -0.02129   -0.03690    0.07015
  7 Pd   -0.04785   -0.01594    0.07442
  8 Au    0.05590    0.02287   -0.03531
  9 Pd   -0.04268    0.02084   -0.03817
 10 Pd   -0.02654   -0.01081   -0.05329
 11 Pd    0.05167    0.02349   -0.08234
 12 Pd   -0.04136   -0.01497    0.05537
 13 Au    0.00009   -0.02389    0.09000
 14 Pd    0.07366   -0.03159   -0.01643
 15 Pd    0.06682   -0.03510   -0.00315
 16 Pd    0.02094   -0.00373   -0.03733
 17 Au   -0.05280   -0.03195   -0.03992
 18 Au   -0.04657    0.02581    0.04546
 19 Pd   -0.06165   -0.02355   -0.00137
 20 Pd   -0.04735   -0.01170   -0.05258
 21 Pd    0.01687    0.03153   -0.00490
 22 Pd    0.01617    0.00715    0.00414
 23 Pd   -0.02541    0.00276   -0.01553
 24 Pd    0.01759   -0.02603   -0.02858
 25 Pd    0.01606    0.03004    0.05288
 26 Pd    0.01815    0.03281   -0.01555
 27 Pd   -0.06682    0.02755    0.01755
 28 Pd    0.06647   -0.00357   -0.03209
 29 Pd   -0.00840   -0.00509   -0.00435
 30 Au    0.00466    0.01267    0.03608
 31 Pd    0.05893    0.04163    0.07492
 32 Pd   -0.09275    0.03259    0.02599
 33 Pd   -0.05194    0.04921    0.02327
 34 Pd   -0.01137    0.03831   -0.05727
 35 Pd   -0.04634   -0.01842   -0.04437
 36 Pd    0.05226    0.03827    0.07044
 37 Pd    0.05175   -0.03230    0.05776
 38 Au   -0.02917   -0.04952    0.05523
 39 Pd    0.02447    0.00193    0.00911
 40 Pd    0.00738    0.00757   -0.07821
 41 Pd    0.02115    0.01725   -0.06840
 42 Pd    0.01143    0.02976    0.01961
 43 Au   -0.00951    0.04506    0.07305
 44 Au    0.04219    0.00435    0.03150
 45 Pd   -0.01135   -0.01285   -0.01491
 46 Pd    0.00270   -0.02756   -0.01522
 47 Pd    0.01915    0.00384   -0.01979

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.374157   -0.052642   10.049436    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069905    2.197694   10.087791    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582748    4.066986   10.812333    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.784998    1.803210   10.679930    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285155    3.709652   11.556337    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.501180    1.491379   11.431176    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938948    3.314381   12.468373    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.179826    1.133076   12.460794    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.684169    2.929158   13.270692    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890892    0.713314   13.265823    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385294    2.581792   14.063965    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.553652    0.354045   14.097386    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.120353    2.207070   14.902915    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.285906    0.035687   14.932755    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780114    1.840080   15.741838    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558210    4.040649   15.759463    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.474623    1.450502   16.535374    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.319662    3.625158   16.540069    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.230804    1.085439   17.597570    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.035634    3.295070   17.458117    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925949    0.724463   18.176775    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675554    2.928800   18.183161    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.505112    0.427062   18.947372    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.309515    2.567800   18.959481    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871533    4.408455   10.106981    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670973    6.548510   10.074041    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173288    8.418157   10.820608    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401431    6.214777   10.812720    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.818431    8.038716   11.554998    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059609    5.876851   11.545442    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.536819    7.697845   12.457310    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.722722    5.515484   12.487060    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.326967    7.317751   13.246695    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505437    5.123379   13.267373    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971293    6.960079   14.087410    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.200588    4.768392   14.058244    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.628995    6.572491   14.933590    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.854455    4.404514   14.927527    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.378956    6.234999   15.736048    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.211054    8.447162   15.731745    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.123512    5.855501   16.515812    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887569    8.041513   16.525863    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.754029    5.463571   17.466699    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.535046    7.682543   17.591330    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.447331    5.129495   18.371821    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.324129    7.304099   18.207402    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.206575    4.796353   18.924816    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.963370    6.984454   18.898711    ( 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 17:20:42  -137.824163  -2.45
iter:   2 17:21:54  -137.899574  -2.96  -2.59
iter:   3 17:23:06  -138.035770c -3.33  -2.57
iter:   4 17:24:19  -137.630472  -3.79  -2.44
iter:   5 17:25:30  -137.622786  -4.56  -3.11
iter:   6 17:26:43  -137.621045c -4.61  -3.24
iter:   7 17:27:47  -137.619411c -4.94  -3.36
iter:   8 17:28:48  -137.619128c -5.08  -3.47
iter:   9 17:29:44  -137.618662c -5.43  -3.61
iter:  10 17:30:47  -137.622112c -5.39  -3.74
iter:  11 17:31:54  -137.618422c -5.69  -3.45
iter:  12 17:32:49  -137.618511c -6.10  -3.92
iter:  13 17:34:00  -137.618353c -6.37  -4.01c
iter:  14 17:34:57  -137.618364c -6.37  -4.06c
iter:  15 17:36:16  -137.618264c -6.52  -4.25c
iter:  16 17:37:40  -137.618448c -6.75  -4.41c
iter:  17 17:38:57  -137.618252c -7.10  -4.17c
iter:  18 17:40:11  -137.618265c -7.27  -4.50c
iter:  19 17:41:28  -137.618242c -7.46c -4.60c

Converged after 19 iterations.

Dipole moment: (-158.150274, 0.174039, -0.011075) |e|*Ang

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

Kinetic:       -241.063717
Potential:      +37.408960
External:        +0.000000
XC:             +70.764715
Entropy (-ST):   -2.604078
Local:           -3.426161
--------------------------
Free energy:   -138.920281
Extrapolated:  -137.618242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37376    1.46171
  0   358     -0.35768    1.39614
  0   359     -0.34737    1.35179
  0   360     -0.31159    1.18639

  1   357     -0.31586    1.20693
  1   358     -0.30495    1.15415
  1   359     -0.28574    1.05927
  1   360     -0.27184    0.98987


Fermi level: -0.27387

No gap

Forces in eV/Ang:
  0 Pd   -0.02502   -0.00987   -0.01434
  1 Pd   -0.00240   -0.01949   -0.01137
  2 Pd   -0.00387   -0.01276    0.00266
  3 Au    0.00287    0.00791   -0.01673
  4 Pd   -0.01034   -0.02061    0.01469
  5 Au    0.04207   -0.03753   -0.04531
  6 Pd    0.00256   -0.01046    0.02817
  7 Pd   -0.02072   -0.02019    0.02216
  8 Au    0.00951    0.02054    0.00679
  9 Pd   -0.02426    0.01273   -0.01259
 10 Pd   -0.00511   -0.01701   -0.02853
 11 Pd    0.02346    0.01829   -0.05163
 12 Pd   -0.01793   -0.01512    0.04266
 13 Au    0.01156   -0.02208    0.04770
 14 Pd    0.05301   -0.01599   -0.03336
 15 Pd    0.01669   -0.04433   -0.01885
 16 Pd   -0.02695   -0.00356    0.00032
 17 Au   -0.02829    0.00035   -0.02008
 18 Au   -0.04599    0.01531    0.00231
 19 Pd   -0.03531   -0.00631   -0.03440
 20 Pd   -0.02091   -0.00751   -0.04398
 21 Pd   -0.01560    0.01427   -0.02522
 22 Pd    0.01804   -0.00679    0.00810
 23 Pd    0.00275   -0.00471    0.02323
 24 Pd    0.01246   -0.00664   -0.01604
 25 Pd   -0.00003    0.02538    0.01595
 26 Pd    0.02777    0.01917    0.01011
 27 Pd   -0.03451   -0.00464    0.03766
 28 Pd    0.04188    0.00190   -0.02151
 29 Pd    0.00439   -0.00338    0.03334
 30 Au    0.02293    0.01567    0.03158
 31 Pd    0.01731    0.00232    0.02917
 32 Pd   -0.05396    0.01831    0.03332
 33 Pd   -0.02581    0.03676    0.02639
 34 Pd   -0.00361    0.02535   -0.04952
 35 Pd   -0.03417    0.00162   -0.02090
 36 Pd    0.00822    0.02033    0.04783
 37 Pd    0.05285   -0.01827    0.02707
 38 Au    0.02635   -0.02947    0.01940
 39 Pd    0.01129   -0.01328   -0.01428
 40 Pd   -0.00201    0.00677   -0.02630
 41 Pd    0.00514    0.03285   -0.02884
 42 Pd    0.00759    0.02270   -0.01419
 43 Au   -0.02199    0.03282    0.04172
 44 Au    0.02007    0.01816   -0.00156
 45 Pd    0.00689    0.00982    0.00171
 46 Pd    0.00807   -0.02751   -0.00323
 47 Pd    0.00468   -0.00356   -0.01040

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.378007   -0.060814   10.050064    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068900    2.194567   10.090160    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580426    4.065024   10.814094    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.787154    1.803389   10.668638    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282729    3.708735   11.552361    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.507420    1.486373   11.409024    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939331    3.311844   12.475784    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172707    1.130750   12.468521    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.686665    2.930098   13.265514    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887482    0.716888   13.259139    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382752    2.579196   14.053612    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.558245    0.357816   14.082801    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.118031    2.203779   14.913663    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.288395    0.032048   14.948852    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789890    1.837766   15.735570    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.563361    4.035244   15.760344    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.473808    1.447919   16.531312    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.315389    3.622253   16.534448    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.224270    1.086597   17.612666    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.031059    3.292435   17.458673    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.922983    0.722762   18.167883    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672923    2.932997   18.179422    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.501493    0.431268   18.946019    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.303324    2.567678   18.958803    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873800    4.406968   10.110656    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671911    6.550311   10.082077    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178531    8.421471   10.820647    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.395405    6.213857   10.817626    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.824021    8.039385   11.544974    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058630    5.877247   11.542905    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.538294    7.703802   12.466425    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.724317    5.517695   12.498157    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.316585    7.321323   13.251561    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500555    5.130564   13.272078    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969888    6.964884   14.075783    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.194399    4.768896   14.051653    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.632636    6.576753   14.946722    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863476    4.400287   14.934626    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.379110    6.230154   15.745006    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.212173    8.446272   15.730419    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.124149    5.854956   16.504122    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892267    8.045307   16.515945    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.756639    5.465888   17.472299    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.533283    7.687267   17.612331    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.450316    5.133349   18.382596    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.325424    7.302470   18.206326    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.209506    4.792980   18.917147    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.964906    6.985916   18.889886    ( 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 17:43:22  -137.714305  -2.69
iter:   2 17:44:42  -137.758886  -3.37  -2.78
iter:   3 17:46:02  -137.888161c -3.59  -2.70
iter:   4 17:47:27  -137.633532c -4.12  -2.53
iter:   5 17:48:48  -137.630960c -4.77  -3.30
iter:   6 17:50:09  -137.630576c -4.89  -3.38
iter:   7 17:51:29  -137.629510c -5.14  -3.50
iter:   8 17:52:50  -137.629466c -5.46  -3.60
iter:   9 17:54:15  -137.630715c -5.64  -3.75
iter:  10 17:55:41  -137.629454c -5.68  -3.54
iter:  11 17:57:07  -137.629073c -5.98  -3.88
iter:  12 17:58:35  -137.629106c -6.34  -4.06c
iter:  13 18:00:05  -137.628936c -6.51  -4.14c
iter:  14 18:01:32  -137.628991c -6.72  -4.25c
iter:  15 18:02:59  -137.628906c -6.67  -4.38c
iter:  16 18:04:26  -137.628973c -7.06  -4.29c
iter:  17 18:05:51  -137.628898c -7.35  -4.41c
iter:  18 18:07:17  -137.628915c -7.60c -4.68c

Converged after 18 iterations.

Dipole moment: (-157.503513, 0.940323, -0.010864) |e|*Ang

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

Kinetic:       -241.461310
Potential:      +37.705485
External:        +0.000000
XC:             +70.849464
Entropy (-ST):   -2.598602
Local:           -3.423252
--------------------------
Free energy:   -138.928216
Extrapolated:  -137.628915

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37677    1.45964
  0   358     -0.36033    1.39241
  0   359     -0.35080    1.35135
  0   360     -0.31746    1.19764

  1   357     -0.31873    1.20376
  1   358     -0.30758    1.14976
  1   359     -0.28753    1.05060
  1   360     -0.27317    0.97884


Fermi level: -0.27740

No gap

Forces in eV/Ang:
  0 Pd   -0.01350   -0.00188   -0.01678
  1 Pd    0.00134   -0.01612    0.01241
  2 Pd    0.00545   -0.00799   -0.00065
  3 Au    0.00899    0.00631    0.00686
  4 Pd   -0.00086   -0.01712    0.02291
  5 Au    0.00334   -0.00473   -0.01793
  6 Pd   -0.00972   -0.00172   -0.00095
  7 Pd    0.02203   -0.00158   -0.01020
  8 Au    0.00442    0.00678   -0.00555
  9 Pd   -0.00837    0.00512    0.01076
 10 Pd    0.00563   -0.01633    0.00311
 11 Pd    0.00525    0.00710   -0.01372
 12 Pd    0.00632   -0.00079    0.00056
 13 Au   -0.00795   -0.00258    0.02010
 14 Pd   -0.00243   -0.01772   -0.03212
 15 Pd    0.00464   -0.01266   -0.02102
 16 Pd   -0.02344    0.00640    0.01657
 17 Au   -0.01778    0.00064    0.00504
 18 Au   -0.01877    0.00471   -0.01922
 19 Pd   -0.00553   -0.00005   -0.05256
 20 Pd   -0.00315    0.00251   -0.03470
 21 Pd   -0.01290   -0.00061   -0.02110
 22 Pd   -0.00584   -0.00088    0.01020
 23 Pd    0.00025    0.01119    0.02367
 24 Pd    0.00319    0.00306    0.00406
 25 Pd   -0.00106    0.01194    0.01100
 26 Pd   -0.00277   -0.00636    0.02485
 27 Pd   -0.00089   -0.00217    0.04218
 28 Pd    0.02209    0.00511   -0.00831
 29 Pd    0.00339   -0.00071    0.04592
 30 Au    0.00592   -0.01347    0.00361
 31 Pd    0.00969    0.00037   -0.01390
 32 Pd    0.00378    0.00990    0.01485
 33 Pd   -0.01966   -0.00033    0.02573
 34 Pd    0.00423    0.00709   -0.00941
 35 Pd    0.01050   -0.00519    0.00116
 36 Pd   -0.00698    0.00405    0.01294
 37 Pd   -0.00166    0.00924   -0.00119
 38 Au    0.01906   -0.00837    0.00626
 39 Pd    0.01724   -0.01206   -0.02037
 40 Pd    0.01822    0.01136    0.00249
 41 Pd   -0.01951    0.01497   -0.00227
 42 Pd   -0.00004    0.01457   -0.03141
 43 Au   -0.01053    0.00332    0.01346
 44 Au    0.00160    0.00396   -0.01997
 45 Pd    0.00986    0.01836    0.01010
 46 Pd    0.00401   -0.01403    0.00047
 47 Pd   -0.00262   -0.00391   -0.01269

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.376376   -0.062077   10.047866    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068979    2.192247   10.091135    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580671    4.063448   10.814409    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.788587    1.804404   10.668647    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282203    3.706190   11.555011    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.508740    1.484747   11.405045    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938537    3.310980   12.476923    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173895    1.129889   12.468852    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.687771    2.931129   13.264140    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885948    0.718268   13.259292    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382895    2.576749   14.052478    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.560028    0.359385   14.078724    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.117838    2.203033   14.915684    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.287830    0.030875   14.953784    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791479    1.835305   15.730743    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565105    4.032796   15.757781    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.471250    1.448325   16.532558    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.312266    3.622097   16.534141    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.220552    1.087526   17.611092    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.028980    3.291947   17.452107    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921779    0.722836   18.162615    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671264    2.933712   18.176584    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.500933    0.431369   18.947552    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.302872    2.568965   18.961777    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874527    4.406901   10.110711    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671966    6.552418   10.084097    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179126    8.421425   10.823365    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.394049    6.213679   10.823237    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.828031    8.040275   11.543062    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058964    5.877104   11.548433    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.539386    7.703255   12.468404    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.726257    5.518071   12.498372    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.314743    7.323187   13.254424    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497221    5.131794   13.275976    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970135    6.966575   14.072834    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.194250    4.768324   14.051035    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.632898    6.578172   14.950278    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865059    4.400496   14.935612    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.381275    6.228262   15.747244    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.214020    8.444566   15.727922    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.125855    5.856223   16.502610    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890799    8.047781   16.514153    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.757243    5.468281   17.468927    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.532026    7.688621   17.615534    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.451420    5.134362   18.380653    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.326336    7.304438   18.207153    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.210177    4.790517   18.916679    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.965012    6.985549   18.888006    ( 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 18:09:05  -137.670864  -3.51
iter:   2 18:10:21  -137.730710  -3.63  -2.90
iter:   3 18:11:37  -137.752841c -3.95  -2.78
iter:   4 18:12:54  -137.632304c -4.47  -2.70
iter:   5 18:14:10  -137.631654c -5.45  -3.57
iter:   6 18:15:26  -137.631559c -5.74  -3.72
iter:   7 18:16:42  -137.631522c -5.92  -3.86
iter:   8 18:17:57  -137.631649c -6.10  -4.02c
iter:   9 18:19:13  -137.631803c -6.51  -4.12c
iter:  10 18:20:29  -137.631554c -6.61  -4.09c
iter:  11 18:21:45  -137.631654c -6.81  -4.14c
iter:  12 18:23:01  -137.631560c -6.77  -4.35c
iter:  13 18:24:10  -137.631525c -7.32  -4.58c
iter:  14 18:25:07  -137.631519c -7.54c -4.67c

Converged after 14 iterations.

Dipole moment: (-157.417023, 1.163410, -0.010459) |e|*Ang

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

Kinetic:       -241.010669
Potential:      +37.330841
External:        +0.000000
XC:             +70.775660
Entropy (-ST):   -2.598317
Local:           -3.428193
--------------------------
Free energy:   -138.930677
Extrapolated:  -137.631519

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37624    1.46009
  0   358     -0.35941    1.39125
  0   359     -0.35031    1.35205
  0   360     -0.31748    1.20087

  1   357     -0.31827    1.20463
  1   358     -0.30685    1.14933
  1   359     -0.28656    1.04900
  1   360     -0.27206    0.97651


Fermi level: -0.27675

No gap

Forces in eV/Ang:
  0 Pd    0.00620   -0.00835   -0.00284
  1 Pd    0.00910   -0.00415    0.01318
  2 Pd    0.01022    0.00635   -0.00139
  3 Au   -0.00501    0.00049    0.00889
  4 Pd   -0.00128    0.00114    0.01571
  5 Au    0.00335    0.00250   -0.00335
  6 Pd    0.00317    0.00906   -0.01126
  7 Pd    0.00492   -0.00558   -0.00327
  8 Au   -0.00651   -0.00243   -0.01152
  9 Pd    0.01102    0.00231   -0.00070
 10 Pd    0.01157   -0.01165    0.00742
 11 Pd    0.00293   -0.00189    0.00105
 12 Pd   -0.00120    0.00463   -0.01199
 13 Au   -0.00774   -0.00066   -0.00103
 14 Pd   -0.01071    0.00278   -0.01742
 15 Pd   -0.01061    0.00319   -0.00758
 16 Pd   -0.01501    0.00282    0.01657
 17 Au    0.00150    0.00295    0.00841
 18 Au    0.00296    0.00149   -0.01222
 19 Pd    0.00551    0.00445   -0.03341
 20 Pd   -0.00262    0.00850   -0.01552
 21 Pd   -0.00959    0.00061   -0.01526
 22 Pd   -0.02130    0.00672    0.00288
 23 Pd   -0.00676    0.01335    0.01144
 24 Pd   -0.00808    0.00431    0.01550
 25 Pd    0.00335   -0.00755    0.00022
 26 Pd   -0.00333   -0.01265    0.01639
 27 Pd    0.01423   -0.00743    0.02929
 28 Pd   -0.00825    0.00650    0.00004
 29 Pd    0.00426   -0.00346    0.02719
 30 Au    0.00879    0.00166    0.00743
 31 Pd   -0.00823   -0.00696   -0.01295
 32 Pd    0.00940   -0.00434    0.01251
 33 Pd    0.00494   -0.01143    0.01271
 34 Pd    0.01382   -0.00607    0.00155
 35 Pd    0.01173   -0.00267    0.01491
 36 Pd   -0.00620    0.00224   -0.00164
 37 Pd   -0.01150    0.01198   -0.02227
 38 Au    0.01002    0.00798    0.00338
 39 Pd   -0.00648   -0.00926   -0.00610
 40 Pd    0.00372   -0.00069    0.01361
 41 Pd   -0.00360    0.00221    0.00672
 42 Pd    0.00131   -0.00264   -0.01933
 43 Au   -0.00496   -0.00710    0.00713
 44 Au   -0.00812   -0.00121   -0.01729
 45 Pd    0.00669    0.00971    0.00486
 46 Pd    0.00765   -0.00126   -0.00902
 47 Pd   -0.00518   -0.00233   -0.00917

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    38.662    38.661   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    158.332   158.332   1.3% ||
Hamiltonian:                                23.681     0.139   0.0% |
 Atomic:                                     3.978     2.710   0.0% |
  XC Correction:                             1.267     1.267   0.0% |
 Calculate atomic Hamiltonians:             13.409    13.409   0.1% |
 Communicate:                                0.076     0.076   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 6.016     6.016   0.0% |
LCAO initialization:                       160.899     0.321   0.0% |
 LCAO eigensolver:                           9.702     0.003   0.0% |
  Calculate projections:                     0.049     0.049   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 3.525     3.525   0.0% |
  Orbital Layouts:                           0.506     0.506   0.0% |
  Potential matrix:                          5.532     5.532   0.0% |
  Sum over cells:                            0.053     0.053   0.0% |
 LCAO to grid:                             148.842   148.842   1.2% |
 Set positions (LCAO WFS):                   2.034     1.017   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.707     0.707   0.0% |
  ST tci:                                    0.248     0.248   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.575     0.575   0.0% |
Redistribute:                                0.050     0.050   0.0% |
SCF-cycle:                               11828.133   585.838   4.8% |-|
 Davidson:                                9783.031  1729.283  14.1% |-----|
  Apply H:                                 999.561   982.087   8.0% |--|
   HMM T:                                   17.474    17.474   0.1% |
  Subspace diag:                          1741.428     0.048   0.0% |
   calc_h_matrix:                         1313.301   280.757   2.3% ||
    Apply H:                              1032.544  1013.114   8.3% |--|
     HMM T:                                 19.431    19.431   0.2% |
   diagonalize:                             32.876    32.876   0.3% |
   rotate_psi:                             395.202   395.202   3.2% ||
  calc. matrices:                         3656.170  1691.073  13.8% |-----|
   Apply H:                               1965.097  1930.458  15.7% |-----|
    HMM T:                                  34.639    34.639   0.3% |
  diagonalize:                             928.738   928.738   7.6% |--|
  rotate_psi:                              727.852   727.852   5.9% |-|
 Density:                                  916.787     0.009   0.0% |
  Atomic density matrices:                   2.488     2.488   0.0% |
  Mix:                                     353.876   353.876   2.9% ||
  Multipole moments:                         0.150     0.150   0.0% |
  Pseudo density:                          560.264   560.257   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              510.795     2.406   0.0% |
  Atomic:                                   74.901    41.390   0.3% |
   XC Correction:                           33.512    33.512   0.3% |
  Calculate atomic Hamiltonians:           300.802   300.802   2.5% ||
  Communicate:                               0.321     0.321   0.0% |
  Poisson:                                   1.287     1.287   0.0% |
  XC 3D grid:                              131.078   131.078   1.1% |
 Orthonormalize:                            31.683     0.003   0.0% |
  calc_s_matrix:                             5.356     5.356   0.0% |
  inverse-cholesky:                          0.926     0.926   0.0% |
  projections:                              17.588    17.588   0.1% |
  rotate_psi_s:                              7.810     7.810   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      56.456    56.456   0.5% |
-------------------------------------------------------------------
Total:                                             12266.790 100.0%

Memory usage: 1.34 GiB
Date: Thu Mar 23 18:25:27 2023
