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

User:   lacmarco@node027.cluster
Date:   Fri Mar 24 17:17:59 2023
Arch:   x86_64
Pid:    70781
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: 222.12 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Pd             Au              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
          Pd             Pd             Au        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd    Pd       Au                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     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 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 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 Au     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 Au    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 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 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 Au     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 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:21:47  -178.660758
iter:   2 17:22:56  -167.301268  -1.29  -1.20
iter:   3 17:24:05  -172.367040  -1.48  -1.27
iter:   4 17:25:03  -172.209582  -1.15  -1.26
iter:   5 17:26:06  -156.274210  -0.66  -1.30
iter:   6 17:27:10  -146.663790  -1.61  -1.66
iter:   7 17:28:13  -140.612774  -1.81  -1.77
iter:   8 17:29:15  -139.447834  -2.32  -1.82
iter:   9 17:30:19  -140.125749  -2.14  -1.91
iter:  10 17:31:22  -138.244975  -2.53  -1.97
iter:  11 17:32:26  -138.034219  -2.98  -2.11
iter:  12 17:33:29  -137.888097c -3.00  -2.17
iter:  13 17:34:31  -137.780520c -2.98  -2.23
iter:  14 17:35:35  -137.791139c -3.06  -2.32
iter:  15 17:36:41  -137.700605c -3.60  -2.34
iter:  16 17:37:40  -137.688528c -3.83  -2.45
iter:  17 17:38:42  -137.804734c -3.45  -2.50
iter:  18 17:39:46  -137.656388c -3.85  -2.46
iter:  19 17:40:49  -137.655168c -4.14  -2.73
iter:  20 17:41:52  -137.668549c -4.27  -2.82
iter:  21 17:42:56  -137.641071c -4.22  -2.82
iter:  22 17:43:58  -137.634957c -4.57  -3.07
iter:  23 17:45:01  -137.635342c -4.97  -3.34
iter:  24 17:46:03  -137.633677c -4.90  -3.38
iter:  25 17:47:05  -137.632278c -5.52  -3.48
iter:  26 17:48:09  -137.632159c -5.50  -3.70
iter:  27 17:49:21  -137.631626c -6.13  -3.81
iter:  28 17:50:24  -137.631670c -6.15  -3.89
iter:  29 17:51:28  -137.631731c -6.54  -3.98
iter:  30 17:52:32  -137.631564c -6.40  -4.04c
iter:  31 17:53:35  -137.631703c -6.76  -4.10c
iter:  32 17:54:39  -137.631647c -7.07  -4.20c
iter:  33 17:55:42  -137.631623c -6.92  -4.31c
iter:  34 17:56:47  -137.631745c -7.26  -4.28c
iter:  35 17:57:44  -137.631787c -7.41c -4.48c

Converged after 35 iterations.

Dipole moment: (-156.180423, 1.544543, 0.045951) |e|*Ang

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

Kinetic:       -229.581901
Potential:      +27.034798
External:        +0.000000
XC:             +69.675780
Entropy (-ST):   -2.654866
Local:           -3.433031
--------------------------
Free energy:   -138.959219
Extrapolated:  -137.631787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40149    1.47098
  0   358     -0.38038    1.38490
  0   359     -0.36362    1.31127
  0   360     -0.35230    1.25933

  1   357     -0.34443    1.22227
  1   358     -0.33006    1.15297
  1   359     -0.31223    1.06492
  1   360     -0.29643    0.98603


Fermi level: -0.29922

No gap

Forces in eV/Ang:
  0 Pd    0.04477   -0.06756    0.28070
  1 Au    0.03324   -0.20858   -0.19288
  2 Pd    0.10266   -0.09619   -0.02642
  3 Pd    0.21282   -0.19679    0.17836
  4 Au   -0.17686    0.24997   -0.71504
  5 Pd   -0.27933   -0.01061   -0.41285
  6 Pd    0.04492   -0.02187    0.11206
  7 Pd    0.04165   -0.23522   -0.13679
  8 Pd   -0.05288   -0.19713    0.06798
  9 Pd    0.17417   -0.13186   -0.05667
 10 Au   -0.31289   -0.04381    0.19876
 11 Pd   -0.16142    0.03032    0.01656
 12 Au    0.31427    0.06723   -0.18176
 13 Pd   -0.04039   -0.31340   -0.03914
 14 Pd    0.05667    0.18729   -0.04208
 15 Pd   -0.16881    0.12757    0.06859
 16 Pd   -0.12303   -0.05592    0.04603
 17 Pd    0.03694    0.34467    0.12986
 18 Au    0.12028   -0.24525    0.73549
 19 Pd    0.22926    0.18185    0.37588
 20 Pd    0.08292    0.03685    0.03227
 21 Pd   -0.15931    0.04506   -0.16312
 22 Pd   -0.07973    0.02299   -0.28132
 23 Au   -0.13295    0.09986    0.16101
 24 Au    0.05628    0.02647   -0.28452
 25 Pd    0.09321    0.01089    0.15285
 26 Pd    0.08473   -0.12530    0.19670
 27 Pd    0.02941    0.08163   -0.01679
 28 Pd   -0.25030    0.24863   -0.29788
 29 Pd   -0.22350    0.29720   -0.20841
 30 Au    0.10908    0.20146   -0.13605
 31 Au   -0.10785    0.00122    0.11051
 32 Pd    0.20457   -0.06715    0.09997
 33 Pd    0.11977    0.04913    0.21408
 34 Pd   -0.17282   -0.01497    0.05321
 35 Pd    0.11080    0.38566    0.21521
 36 Pd    0.09498   -0.07479    0.15589
 37 Pd    0.04930    0.05242    0.08079
 38 Pd   -0.03041    0.03446   -0.01758
 39 Pd   -0.04826   -0.20167   -0.14702
 40 Pd   -0.04970   -0.14868    0.08616
 41 Au    0.05254   -0.04265    0.11311
 42 Pd    0.07345   -0.18421    0.28634
 43 Pd    0.09756   -0.20715    0.27551
 44 Pd   -0.05707    0.14458   -0.19818
 45 Pd    0.05843   -0.17698   -0.07247
 46 Pd    0.04029    0.16921   -0.41198
 47 Pd   -0.14053   -0.02844   -0.35587

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285363   -0.006756   10.028070    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.079396    2.177787    9.980712    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598373    4.021230   10.816745    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.814203    1.812526   10.837223    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.263199    3.689405   11.567269    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457767    1.464703   11.597489    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.978157    3.295780   12.469366    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.182644    1.075800   12.444481    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685225    2.911814   13.284344    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912745    0.719695   13.271879    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.352004    2.560704   14.116810    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571965    0.369472   14.098589    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.107499    2.205368   14.898143    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276847   -0.031340   14.912406    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798587    1.850933   15.731498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571226    4.043606   15.742565    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.473397    1.460171   16.559696    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284579    3.698875   16.568079    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.190507    1.074798   17.448028    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996591    3.316153   17.412067    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903620    0.736567   18.197093    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674583    2.936033   18.177554    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580134    0.368740   18.985121    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.369998    2.575072   19.029354    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.876886    4.399937    9.971548    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675766    6.597024   10.015285    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186952    8.415610   10.839057    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386234    6.237657   10.817708    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.846228    8.086561   11.608985    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053722    5.892773   11.617932    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.574946    7.715403   12.444555    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.758066    5.496734   12.469210    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.301343    7.322102   13.287543    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497677    5.135084   13.298954    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.956383    6.960879   14.102254    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189559    4.802297   14.118454    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675943    6.588456   14.931908    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876189    4.402532   14.924398    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380251    6.232940   15.733949    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173653    8.407972   15.721004    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071102    5.848186   16.563709    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.876512    8.057433   16.566404    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776196    5.478192   17.403113    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573793    7.674542   17.402031    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479993    5.144630   18.174048    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286729    7.311119   18.186619    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.182508    4.780652   18.972054    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.959612    6.959532   18.977666    ( 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 17:59:21  -144.602412  -1.48
iter:   2 18:00:25  -177.314089  -1.29  -1.85
iter:   3 18:01:23  -141.762887  -1.88  -1.48
iter:   4 18:02:16  -138.382262  -2.28  -2.04
iter:   5 18:03:10  -138.081154  -2.97  -2.40
iter:   6 18:04:04  -137.980569  -3.11  -2.56
iter:   7 18:04:58  -137.949321c -3.78  -2.72
iter:   8 18:05:52  -137.931811c -3.64  -2.82
iter:   9 18:06:45  -137.940408c -4.22  -2.97
iter:  10 18:07:39  -137.935494c -4.59  -2.96
iter:  11 18:08:55  -137.924648c -4.99  -2.99
iter:  12 18:10:11  -137.920667c -4.62  -3.13
iter:  13 18:11:27  -137.921262c -4.74  -3.29
iter:  14 18:12:40  -137.921076c -5.33  -3.39
iter:  15 18:13:50  -137.921020c -5.56  -3.46
iter:  16 18:14:59  -137.923182c -5.46  -3.52
iter:  17 18:16:02  -137.920476c -5.42  -3.34
iter:  18 18:17:03  -137.919814c -5.80  -3.71
iter:  19 18:18:04  -137.919758c -6.18  -3.84
iter:  20 18:19:04  -137.919730c -6.26  -3.90
iter:  21 18:20:10  -137.919912c -6.31  -3.98
iter:  22 18:21:13  -137.919672c -6.48  -4.03c
iter:  23 18:22:19  -137.919746c -6.62  -3.92
iter:  24 18:23:23  -137.919692c -7.13  -4.16c
iter:  25 18:24:27  -137.919725c -7.19  -4.21c
iter:  26 18:25:31  -137.919794c -7.08  -4.27c
iter:  27 18:26:36  -137.919888c -7.21  -4.36c
iter:  28 18:27:42  -137.919737c -7.38  -4.34c
iter:  29 18:28:46  -137.919858c -7.60c -4.33c

Converged after 29 iterations.

Dipole moment: (-156.516984, 3.260449, 0.045332) |e|*Ang

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

Kinetic:       -237.141123
Potential:      +33.383241
External:        +0.000000
XC:             +70.570353
Entropy (-ST):   -2.649440
Local:           -3.407609
--------------------------
Free energy:   -139.244578
Extrapolated:  -137.919858

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39826    1.43584
  0   358     -0.37782    1.34952
  0   359     -0.36444    1.28949
  0   360     -0.35374    1.23973

  1   357     -0.34921    1.21825
  1   358     -0.33424    1.14594
  1   359     -0.31116    1.03159
  1   360     -0.30111    0.98131


Fermi level: -0.30484

No gap

Forces in eV/Ang:
  0 Pd    0.05398   -0.02496    0.06076
  1 Au    0.13544   -0.12026   -0.04418
  2 Pd   -0.06979    0.00263    0.02955
  3 Pd   -0.00877    0.01124    0.02194
  4 Au    0.03316   -0.01771   -0.23261
  5 Pd   -0.03973    0.03713   -0.20152
  6 Pd   -0.09879    0.05996   -0.15247
  7 Pd   -0.03450    0.11918    0.01501
  8 Pd   -0.03045    0.00036    0.00349
  9 Pd    0.04626   -0.07331    0.02264
 10 Au    0.14208   -0.00452   -0.05436
 11 Pd   -0.04897   -0.12910   -0.02792
 12 Au   -0.12904   -0.04587    0.14385
 13 Pd    0.01603    0.00360    0.11009
 14 Pd   -0.01353    0.01296    0.02144
 15 Pd   -0.05906    0.06134    0.03469
 16 Pd    0.11153   -0.02342    0.07393
 17 Pd    0.05906   -0.09217    0.00435
 18 Au    0.03885    0.01683    0.25958
 19 Pd    0.03937    0.00037    0.18987
 20 Pd    0.03538    0.02824   -0.04262
 21 Pd   -0.02428    0.02105   -0.03730
 22 Pd   -0.03020    0.04602   -0.13303
 23 Au   -0.13404    0.12692    0.03116
 24 Au    0.03275   -0.05237   -0.04312
 25 Pd    0.04121   -0.02138    0.14201
 26 Pd    0.02141   -0.01965    0.05074
 27 Pd   -0.02845    0.08151   -0.00314
 28 Pd   -0.02549   -0.00826   -0.16370
 29 Pd   -0.01894    0.04765   -0.14757
 30 Au   -0.13103   -0.00811    0.07984
 31 Au   -0.04767    0.07131   -0.00177
 32 Pd    0.01888   -0.01373    0.02993
 33 Pd    0.05138    0.01165    0.04224
 34 Pd    0.07004    0.00345    0.02990
 35 Pd    0.01198   -0.01035   -0.03383
 36 Pd   -0.02963    0.01807    0.06436
 37 Pd    0.03074    0.09689    0.10037
 38 Pd   -0.02200    0.02624    0.00549
 39 Pd   -0.02779    0.01102    0.01393
 40 Pd    0.09898   -0.01888   -0.04020
 41 Au    0.01665   -0.09435   -0.09553
 42 Pd    0.01221   -0.03860    0.21244
 43 Pd    0.03379   -0.07769    0.17402
 44 Pd   -0.04733    0.02292   -0.06183
 45 Pd    0.03893   -0.09091   -0.05134
 46 Pd   -0.00110    0.07187   -0.16374
 47 Pd   -0.08645   -0.02895   -0.19228

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293051   -0.011331   10.041737    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.096964    2.158290    9.971019    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591928    4.019463   10.819845    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817745    1.809640   10.843834    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.263473    3.692644   11.522774    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446745    1.469089   11.563438    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966849    3.302761   12.452842    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.179260    1.085502   12.443369    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680287    2.907567   13.286258    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.922289    0.707706   13.273461    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.362864    2.559189   14.114375    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562361    0.354076   14.095477    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.098291    2.201126   14.912078    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277962   -0.037715   14.925246    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798138    1.856622   15.733249    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560206    4.054011   15.748372    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484590    1.456041   16.569892    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292728    3.694915   16.571447    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.197956    1.071552   17.496323    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006479    3.320158   17.443864    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909825    0.740881   18.192495    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668095    2.939632   18.169364    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574642    0.374963   18.962451    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.350434    2.593031   19.036735    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.882184    4.393999    9.959992    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682921    6.594602   10.036274    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191460    8.410438   10.849650    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383336    6.249572   10.816952    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837609    8.090946   11.582141    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046501    5.905169   11.595042    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.561023    7.718780   12.451522    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.749789    5.505629   12.471396    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.308145    7.318933   13.293441    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.506674    5.137603   13.308868    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.961332    6.960981   14.107131    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.193461    4.809406   14.118932    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674325    6.589075   14.943306    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.881085    4.415724   14.938640    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376853    6.236953   15.734248    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169146    8.404952   15.719537    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.082329    5.842601   16.560585    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.879726    8.044770   16.556986    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779313    5.469380   17.435768    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580118    7.660371   17.429672    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472864    5.150627   18.162045    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.292842    7.295960   18.178656    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.183248    4.793274   18.942721    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.945802    6.955311   18.946005    ( 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 18:30:21  -140.721137  -1.95
iter:   2 18:31:27  -158.114531  -1.63  -2.04
iter:   3 18:32:31  -139.675145  -2.16  -1.66
iter:   4 18:33:31  -138.159115  -2.69  -2.22
iter:   5 18:34:34  -138.059619  -3.33  -2.67
iter:   6 18:35:39  -138.054743c -3.76  -2.79
iter:   7 18:36:44  -138.020616c -4.32  -2.87
iter:   8 18:37:49  -138.010662c -4.42  -3.01
iter:   9 18:38:54  -138.009086c -4.50  -3.18
iter:  10 18:39:59  -138.007466c -5.12  -3.32
iter:  11 18:41:04  -138.006614c -5.03  -3.42
iter:  12 18:42:09  -138.006186c -5.24  -3.57
iter:  13 18:43:14  -138.006946c -5.75  -3.69
iter:  14 18:44:19  -138.006369c -5.85  -3.73
iter:  15 18:45:24  -138.005743c -5.94  -3.61
iter:  16 18:46:28  -138.005531c -5.99  -3.96
iter:  17 18:47:31  -138.005535c -6.35  -4.03c
iter:  18 18:48:25  -138.005496c -6.74  -4.22c
iter:  19 18:49:19  -138.005593c -6.91  -4.28c
iter:  20 18:50:12  -138.005437c -7.07  -4.29c
iter:  21 18:51:06  -138.005574c -6.96  -4.25c
iter:  22 18:52:00  -138.005521c -7.27  -4.43c
iter:  23 18:52:53  -138.005556c -7.54c -4.66c

Converged after 23 iterations.

Dipole moment: (-155.910691, 3.510833, 0.045077) |e|*Ang

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

Kinetic:       -237.329640
Potential:      +33.361941
External:        +0.000000
XC:             +70.725218
Entropy (-ST):   -2.639198
Local:           -3.443476
--------------------------
Free energy:   -139.325155
Extrapolated:  -138.005556

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40134    1.42468
  0   358     -0.38155    1.34031
  0   359     -0.36539    1.26700
  0   360     -0.35617    1.22371

  1   357     -0.35608    1.22328
  1   358     -0.33804    1.13603
  1   359     -0.31195    1.00646
  1   360     -0.30617    0.97756


Fermi level: -0.31066

No gap

Forces in eV/Ang:
  0 Pd    0.03677   -0.00522    0.01106
  1 Au    0.11093   -0.08391   -0.04402
  2 Pd   -0.06015    0.04524    0.05882
  3 Pd   -0.06544    0.05610   -0.02596
  4 Au    0.02210   -0.02619   -0.09411
  5 Pd    0.05143    0.02086   -0.04334
  6 Pd   -0.07334    0.04301   -0.01729
  7 Pd   -0.03783    0.09220    0.06458
  8 Pd    0.01204    0.05141    0.02475
  9 Pd   -0.06626    0.04586    0.05575
 10 Au    0.00921   -0.00971   -0.09815
 11 Pd    0.06173    0.02015   -0.03037
 12 Au   -0.00737    0.00187    0.09831
 13 Pd   -0.00829    0.07101    0.10351
 14 Pd   -0.01738   -0.03973   -0.00518
 15 Pd    0.05575   -0.04408   -0.03854
 16 Pd    0.10561   -0.00839   -0.04411
 17 Pd    0.00600   -0.13105   -0.04951
 18 Au   -0.01236    0.03574    0.13770
 19 Pd   -0.03027   -0.05649    0.06670
 20 Pd    0.02073   -0.00900   -0.05035
 21 Pd    0.03315   -0.00811    0.02781
 22 Pd   -0.02623    0.02189   -0.04434
 23 Au   -0.08861    0.11631    0.01868
 24 Au    0.02472   -0.03179    0.00137
 25 Pd    0.01042   -0.03024    0.04558
 26 Pd   -0.02563    0.03393   -0.00300
 27 Pd   -0.03896    0.02043    0.03421
 28 Pd    0.04204   -0.05816   -0.09116
 29 Pd    0.04219   -0.05570   -0.07321
 30 Au   -0.03914    0.03179    0.13840
 31 Au   -0.04377   -0.01901    0.01863
 32 Pd   -0.06389    0.03222   -0.00887
 33 Pd    0.00093   -0.03929   -0.04890
 34 Pd    0.03675   -0.02519   -0.05975
 35 Pd    0.02006   -0.10684   -0.09841
 36 Pd    0.00704    0.00772    0.03633
 37 Pd   -0.03435   -0.03313    0.01892
 38 Pd    0.02198   -0.02826    0.00149
 39 Pd   -0.00481    0.06732    0.06618
 40 Pd    0.05282   -0.01802   -0.15115
 41 Au    0.04232    0.00768   -0.07947
 42 Pd   -0.00618    0.03420    0.14258
 43 Pd   -0.00929    0.02763    0.08917
 44 Pd   -0.00025   -0.04351    0.01969
 45 Pd   -0.00469    0.01554   -0.03277
 46 Pd   -0.04017   -0.00988   -0.00101
 47 Pd   -0.02044    0.01907   -0.03490

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301601   -0.014605   10.051885    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.119395    2.136708    9.958835    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582432    4.023926   10.828890    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812588    1.813935   10.844899    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.264424    3.693344   11.484122    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446341    1.473491   11.539581    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952981    3.311079   12.445755    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173243    1.099003   12.450268    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679482    2.910701   13.291292    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918738    0.708037   13.281132    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.364183    2.556715   14.102256    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.565419    0.351609   14.090286    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.097855    2.200678   14.928673    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276698   -0.034097   14.943976    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796258    1.855531   15.732636    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561810    4.053291   15.745986    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501942    1.452634   16.568056    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297040    3.679478   16.567403    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.200497    1.072248   17.542738    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008794    3.316030   17.469693    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916067    0.741678   18.184158    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668324    2.940393   18.168171    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567933    0.380614   18.944317    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.329128    2.617204   19.044115    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.888312    4.387695    9.952314    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688199    6.589614   10.052332    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190607    8.411693   10.855630    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.377185    6.257860   10.821252    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837144    8.087573   11.555702    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046911    5.905708   11.573709    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.551797    7.727034   12.471745    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.739240    5.506259   12.476213    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.304301    7.321425   13.295641    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.511640    5.133652   13.308391    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966108    6.957302   14.101237    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.199115    4.801958   14.108058    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675921    6.589434   14.954573    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878705    4.416610   14.947564    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378293    6.234912   15.734345    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166199    8.410708   15.726397    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093233    5.836132   16.539359    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.887505    8.040638   16.543823    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780529    5.468585   17.471403    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582386    7.656389   17.455842    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469478    5.148580   18.157864    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.295180    7.290304   18.170212    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178406    4.798689   18.926541    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.936066    6.956067   18.924933    ( 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 18:54:12  -138.646723  -2.22
iter:   2 18:55:05  -141.149849  -2.39  -2.35
iter:   3 18:56:10  -138.686174  -2.71  -2.06
iter:   4 18:57:26  -138.078454  -3.48  -2.40
iter:   5 18:58:44  -138.070307  -3.93  -3.03
iter:   6 19:00:01  -138.060375c -4.44  -3.04
iter:   7 19:01:17  -138.058027c -4.65  -3.23
iter:   8 19:02:32  -138.057394c -4.89  -3.34
iter:   9 19:03:47  -138.057446c -5.10  -3.44
iter:  10 19:05:00  -138.059673c -5.28  -3.44
iter:  11 19:06:10  -138.056229c -5.47  -3.43
iter:  12 19:07:21  -138.055851c -5.60  -3.74
iter:  13 19:08:32  -138.055766c -6.09  -3.71
iter:  14 19:09:43  -138.055725c -6.37  -3.85
iter:  15 19:10:50  -138.055669c -6.43  -3.92
iter:  16 19:11:57  -138.055912c -6.28  -3.88
iter:  17 19:12:59  -138.055611c -6.50  -4.03c
iter:  18 19:14:06  -138.055555c -6.96  -4.14c
iter:  19 19:15:11  -138.055641c -6.88  -4.19c
iter:  20 19:16:17  -138.055682c -6.95  -4.39c
iter:  21 19:17:24  -138.055619c -7.37  -4.51c
iter:  22 19:18:30  -138.055705c -7.58c -4.53c

Converged after 22 iterations.

Dipole moment: (-155.230122, 3.530227, 0.043599) |e|*Ang

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

Kinetic:       -238.270113
Potential:      +34.037407
External:        +0.000000
XC:             +70.925250
Entropy (-ST):   -2.629024
Local:           -3.433738
--------------------------
Free energy:   -139.370217
Extrapolated:  -138.055705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40828    1.42299
  0   358     -0.38898    1.34065
  0   359     -0.36834    1.24647
  0   360     -0.36098    1.21159

  1   357     -0.36489    1.23018
  1   358     -0.34463    1.13231
  1   359     -0.31670    0.99345
  1   360     -0.31141    0.96702


Fermi level: -0.31801

No gap

Forces in eV/Ang:
  0 Pd    0.00317   -0.00285    0.01347
  1 Au    0.03766   -0.02269   -0.03126
  2 Pd   -0.01922    0.02905    0.04471
  3 Pd   -0.01930    0.02913    0.01027
  4 Au    0.01820   -0.03049   -0.04968
  5 Pd    0.03606    0.00417    0.00794
  6 Pd   -0.02631   -0.00751    0.01497
  7 Pd   -0.00995    0.04639    0.04109
  8 Pd   -0.02066    0.02893    0.00259
  9 Pd   -0.04513    0.05421    0.01102
 10 Au    0.00079    0.00585   -0.09109
 11 Pd    0.01817    0.07306   -0.04040
 12 Au   -0.00267    0.00524    0.05761
 13 Pd    0.02238    0.05882    0.09540
 14 Pd    0.03839   -0.03066    0.00791
 15 Pd    0.04620   -0.05544   -0.01469
 16 Pd    0.04190    0.01392   -0.03825
 17 Pd   -0.00661   -0.06840   -0.04336
 18 Au   -0.04480    0.04605    0.07997
 19 Pd   -0.03532   -0.03377    0.01366
 20 Pd    0.00703   -0.02262   -0.02251
 21 Pd    0.02095   -0.01496    0.01419
 22 Pd   -0.00652    0.01409    0.01486
 23 Au   -0.03476    0.04380    0.02111
 24 Au    0.00195   -0.01029    0.00729
 25 Pd    0.00518   -0.00451    0.00803
 26 Pd   -0.01694    0.01103    0.00867
 27 Pd   -0.02232   -0.00864    0.05173
 28 Pd    0.03208   -0.01257   -0.01646
 29 Pd    0.01831   -0.04950   -0.03899
 30 Au    0.01605    0.00634    0.05990
 31 Au    0.00246   -0.02960    0.02876
 32 Pd   -0.04210    0.02338    0.00194
 33 Pd   -0.01593   -0.01245   -0.06377
 34 Pd   -0.02267    0.02081   -0.09413
 35 Pd   -0.02429   -0.07835   -0.11021
 36 Pd    0.03060   -0.04133    0.03581
 37 Pd    0.01145   -0.06920    0.01719
 38 Pd    0.04215   -0.04917   -0.00954
 39 Pd    0.00587    0.02666    0.04801
 40 Pd   -0.01057   -0.01817   -0.08971
 41 Au    0.02762    0.03455   -0.04766
 42 Pd   -0.00999    0.02734    0.04328
 43 Pd   -0.01496    0.04487    0.03912
 44 Pd    0.01817   -0.02049    0.02419
 45 Pd   -0.01476    0.03204   -0.01745
 46 Pd   -0.03282   -0.02130    0.02738
 47 Pd   -0.00130    0.03124    0.01931

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307155   -0.017681   10.062436    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.137891    2.119682    9.946037    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574878    4.029421   10.840165    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809565    1.818600   10.849591    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267038    3.690441   11.447923    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448141    1.476727   11.522276    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941240    3.314221   12.442281    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168901    1.112695   12.458586    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674153    2.914599   13.294219    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913186    0.713661   13.285661    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.365996    2.556294   14.083074    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566251    0.359460   14.080961    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.096443    2.200667   14.946653    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280192   -0.026061   14.969538    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802361    1.852332   15.734027    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566551    4.046900   15.744530    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517074    1.452550   16.563776    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299611    3.663413   16.560181    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.196197    1.078289   17.587743    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007209    3.310841   17.490573    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921328    0.739371   18.176550    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669515    2.939240   18.167282    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562803    0.386595   18.933658    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.310489    2.637752   19.052846    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.892304    4.382468    9.946646    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693124    6.586635   10.065148    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.189015    8.412036   10.862780    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.370751    6.262584   10.831221    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.839008    8.086680   11.535807    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.047205    5.902101   11.553107    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.548460    7.732699   12.489740    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.733526    5.503709   12.483819    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298616    7.325087   13.298712    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.513465    5.131121   13.300960    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964222    6.959599   14.084744    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.198381    4.789876   14.086853    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681727    6.582282   14.968101    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.881384    4.408742   14.957502    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384938    6.227049   15.732737    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164832    8.415374   15.735743    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097657    5.828727   16.516685    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.895867    8.041707   16.529492    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780389    5.469808   17.500340    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582692    7.658064   17.479613    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469348    5.146671   18.156545    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.295292    7.289133   18.162045    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.171600    4.800923   18.916297    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.928389    6.960421   18.911382    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:20:07  -138.486636  -2.25
iter:   2 19:21:14  -138.753993  -2.70  -2.45
iter:   3 19:22:18  -138.818098c -3.02  -2.40
iter:   4 19:23:24  -138.095875  -3.55  -2.31
iter:   5 19:24:28  -138.084318  -4.30  -3.04
iter:   6 19:25:33  -138.080935c -4.55  -3.17
iter:   7 19:26:38  -138.078613c -4.62  -3.26
iter:   8 19:27:44  -138.078542c -5.02  -3.40
iter:   9 19:28:50  -138.077831c -5.16  -3.49
iter:  10 19:29:56  -138.082849c -5.17  -3.62
iter:  11 19:31:03  -138.078027c -5.51  -3.42
iter:  12 19:32:09  -138.077657c -5.92  -3.67
iter:  13 19:33:14  -138.077597c -6.19  -3.90
iter:  14 19:34:21  -138.077607c -6.27  -3.97
iter:  15 19:35:26  -138.077447c -6.40  -4.11c
iter:  16 19:36:30  -138.077655c -6.50  -4.20c
iter:  17 19:37:37  -138.077358c -6.77  -4.19c
iter:  18 19:38:42  -138.077392c -7.03  -4.18c
iter:  19 19:39:47  -138.077389c -7.26  -4.43c
iter:  20 19:40:53  -138.077400c -7.19  -4.52c
iter:  21 19:41:58  -138.077381c -7.66c -4.62c

Converged after 21 iterations.

Dipole moment: (-155.013971, 3.530830, 0.042661) |e|*Ang

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

Kinetic:       -239.408777
Potential:      +34.935708
External:        +0.000000
XC:             +71.135207
Entropy (-ST):   -2.621367
Local:           -3.428835
--------------------------
Free energy:   -139.388064
Extrapolated:  -138.077381

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41450    1.42293
  0   358     -0.39647    1.34617
  0   359     -0.37101    1.22963
  0   360     -0.36488    1.20041

  1   357     -0.37290    1.23857
  1   358     -0.35008    1.12845
  1   359     -0.32241    0.99081
  1   360     -0.31436    0.95058


Fermi level: -0.32425

No gap

Forces in eV/Ang:
  0 Pd   -0.01763    0.00358    0.01343
  1 Au   -0.02298    0.01936   -0.00885
  2 Pd    0.01070   -0.00172    0.01114
  3 Pd    0.01988    0.00322    0.02499
  4 Au    0.01087   -0.02744   -0.02133
  5 Pd    0.01062   -0.00949    0.04040
  6 Pd    0.02011   -0.03719    0.02257
  7 Pd    0.02642   -0.01951    0.00162
  8 Pd   -0.01536    0.00632   -0.00440
  9 Pd   -0.02967    0.04099   -0.00022
 10 Au   -0.02574    0.02145   -0.04270
 11 Pd    0.00087    0.04748   -0.02555
 12 Au    0.03120   -0.00657    0.01027
 13 Pd    0.02038   -0.00067    0.03180
 14 Pd    0.03013   -0.01830    0.00022
 15 Pd    0.04502   -0.03905   -0.00984
 16 Pd   -0.01682    0.02968   -0.01529
 17 Pd   -0.02382    0.01034   -0.01904
 18 Au   -0.03634    0.03031    0.02792
 19 Pd   -0.01730   -0.00179   -0.03599
 20 Pd   -0.01445   -0.01934    0.00177
 21 Pd   -0.00726   -0.00899   -0.00237
 22 Pd    0.00769    0.00386    0.03948
 23 Au    0.01145   -0.02311    0.02313
 24 Au   -0.00698    0.01050    0.02057
 25 Pd   -0.00784    0.01250   -0.01008
 26 Pd   -0.00553   -0.00885    0.02478
 27 Pd    0.00779   -0.02595    0.03742
 28 Pd    0.02165    0.01054    0.04822
 29 Pd    0.00709   -0.02715   -0.00092
 30 Au    0.02838    0.00364    0.02975
 31 Au    0.00858   -0.00661    0.01994
 32 Pd   -0.00906    0.01661    0.02150
 33 Pd   -0.02205   -0.00352   -0.02317
 34 Pd   -0.03395    0.02273   -0.05291
 35 Pd   -0.02393   -0.01555   -0.07470
 36 Pd    0.02921   -0.02753    0.00500
 37 Pd    0.01196   -0.04122   -0.00660
 38 Pd    0.02290   -0.03882   -0.02680
 39 Pd    0.01751   -0.00246    0.00103
 40 Pd   -0.02973   -0.00012   -0.01746
 41 Au    0.00173    0.00173   -0.02063
 42 Pd   -0.01874    0.01572   -0.05570
 43 Pd   -0.01060    0.03116   -0.02130
 44 Pd    0.01920    0.02034   -0.00464
 45 Pd   -0.01672    0.02808   -0.00255
 46 Pd   -0.01400   -0.00954    0.01932
 47 Pd    0.00557    0.02802    0.01888

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306055   -0.017632   10.064943    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.138082    2.119588    9.943691    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574692    4.030028   10.842850    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810978    1.819878   10.852624    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.268930    3.686649   11.441479    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449806    1.476237   11.524499    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941593    3.310838   12.443559    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171095    1.112964   12.460007    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.671908    2.916082   13.294040    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909129    0.718729   13.286450    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.364339    2.558641   14.075675    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566612    0.364908   14.076977    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.098817    2.199645   14.950734    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282875   -0.024766   14.976422    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806088    1.849696   15.734304    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572140    4.041933   15.743233    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517676    1.455773   16.561806    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297452    3.661757   16.557074    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.191753    1.082717   17.596013    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004955    3.309746   17.489246    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920359    0.737059   18.175608    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668997    2.938150   18.167042    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563026    0.387861   18.936572    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.309199    2.638025   19.056286    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.892088    4.382755    9.948528    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692839    6.587522   10.065903    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188161    8.411253   10.866231    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.370708    6.260504   10.836457    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.841913    8.087235   11.538536    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.048342    5.898423   11.550332    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.550417    7.733501   12.495809    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.733667    5.503005   12.486693    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296698    7.327415   13.301401    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.511291    5.130339   13.297471    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960928    6.962279   14.077170    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.195661    4.786140   14.075770    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.685308    6.578752   14.970188    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882921    4.403696   14.958148    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388119    6.221966   15.729643    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166563    8.416067   15.737203    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095486    5.828032   16.511760    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.897021    8.041614   16.524969    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778236    5.471825   17.498057    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581557    7.661656   17.480313    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471313    5.148553   18.155895    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.293540    7.291977   18.160709    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.169202    4.800189   18.917160    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.927958    6.963919   18.911557    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:43:35  -138.227604  -3.18
iter:   2 19:44:41  -140.453726  -2.86  -2.66
iter:   3 19:45:47  -138.090031  -3.23  -2.09
iter:   4 19:46:52  -138.088535  -4.24  -3.25
iter:   5 19:47:58  -138.083813c -5.17  -3.25
iter:   6 19:49:04  -138.083118c -5.40  -3.50
iter:   7 19:50:11  -138.082605c -5.47  -3.58
iter:   8 19:51:16  -138.082504c -5.68  -3.79
iter:   9 19:52:19  -138.083085c -6.04  -3.90
iter:  10 19:53:14  -138.082528c -6.28  -3.90
iter:  11 19:54:09  -138.082678c -6.24  -4.05c
iter:  12 19:55:03  -138.082647c -6.60  -4.13c
iter:  13 19:55:58  -138.082581c -6.89  -4.23c
iter:  14 19:56:52  -138.082469c -7.17  -4.30c
iter:  15 19:57:47  -138.082547c -7.21  -4.51c
iter:  16 19:58:41  -138.082371c -7.28  -4.41c
iter:  17 19:59:36  -138.082420c -7.56c -4.68c

Converged after 17 iterations.

Dipole moment: (-155.176824, 3.598740, 0.041108) |e|*Ang

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

Kinetic:       -239.615840
Potential:      +35.113879
External:        +0.000000
XC:             +71.155580
Entropy (-ST):   -2.621796
Local:           -3.425141
--------------------------
Free energy:   -139.393318
Extrapolated:  -138.082420

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41514    1.42325
  0   358     -0.39782    1.34966
  0   359     -0.37193    1.23133
  0   360     -0.36544    1.20038

  1   357     -0.37398    1.24100
  1   358     -0.35071    1.12876
  1   359     -0.32265    0.98918
  1   360     -0.31515    0.95174


Fermi level: -0.32481

No gap

Forces in eV/Ang:
  0 Pd   -0.01390   -0.00132    0.01787
  1 Au   -0.01525    0.01004   -0.00127
  2 Pd    0.01307   -0.00652   -0.00571
  3 Pd    0.00924   -0.00833    0.00767
  4 Au    0.00426   -0.01774   -0.01346
  5 Pd    0.00400   -0.00836    0.03123
  6 Pd    0.01818   -0.02318    0.01303
  7 Pd    0.01590   -0.02016    0.00130
  8 Pd   -0.00547    0.00153    0.00093
  9 Pd   -0.00176    0.00989    0.00139
 10 Au    0.01248   -0.00244   -0.01036
 11 Pd   -0.00209    0.00827    0.00296
 12 Au   -0.00655    0.00050    0.00078
 13 Pd    0.00826    0.00195    0.01107
 14 Pd    0.01345   -0.00753    0.00205
 15 Pd    0.00933   -0.00807   -0.00055
 16 Pd   -0.02079    0.00956   -0.00184
 17 Pd   -0.00432    0.02151   -0.00802
 18 Au   -0.01215    0.01011    0.00762
 19 Pd   -0.00465    0.01132   -0.03302
 20 Pd   -0.01668   -0.00552    0.00555
 21 Pd   -0.01051    0.00972   -0.00202
 22 Pd    0.00333   -0.00360    0.01636
 23 Au    0.00568   -0.01188    0.02001
 24 Au   -0.00448    0.01018    0.01770
 25 Pd   -0.00507    0.01402    0.00796
 26 Pd    0.00415   -0.00461    0.01849
 27 Pd    0.00718   -0.01369    0.02238
 28 Pd    0.00414    0.00850    0.05039
 29 Pd    0.00089   -0.00708    0.01019
 30 Au    0.01779   -0.00199    0.00448
 31 Au    0.00253    0.00865    0.00923
 32 Pd    0.00762   -0.00015    0.01932
 33 Pd   -0.01201    0.00114   -0.00463
 34 Pd   -0.01360    0.00323   -0.00832
 35 Pd   -0.00050    0.00134   -0.02874
 36 Pd    0.00479   -0.01135   -0.00321
 37 Pd   -0.00110    0.00323   -0.00989
 38 Pd    0.00971   -0.00736   -0.01707
 39 Pd    0.00596   -0.01194   -0.00374
 40 Pd   -0.01892   -0.00079    0.00299
 41 Au    0.00230   -0.00688   -0.00285
 42 Pd   -0.00770   -0.00255   -0.06482
 43 Pd   -0.00350    0.01304   -0.03213
 44 Pd   -0.00004    0.01470   -0.01097
 45 Pd   -0.00995    0.01548   -0.00400
 46 Pd   -0.00128    0.00162   -0.00082
 47 Pd    0.00234    0.00959    0.00012

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303065   -0.017376   10.066713    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.134277    2.123001    9.944214    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576971    4.029212   10.842139    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812366    1.819245   10.853814    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270298    3.682530   11.442486    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451673    1.474582   11.532533    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945247    3.306124   12.446323    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174284    1.109551   12.460476    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.670967    2.917037   13.293749    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907408    0.721951   13.286645    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.365942    2.559097   14.072740    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566937    0.367733   14.076826    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.098195    2.199446   14.950969    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284744   -0.023659   14.978355    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808764    1.847472   15.734670    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575476    4.039095   15.742583    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513876    1.458329   16.560794    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295761    3.664721   16.555032    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.188434    1.085742   17.594041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002932    3.310881   17.481171    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917011    0.735499   18.176651    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667787    2.939116   18.167307    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564191    0.387131   18.941671    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.311556    2.634488   19.059160    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.890859    4.384738    9.952872    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691356    6.590053   10.065613    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188305    8.410744   10.868794    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372107    6.257115   10.840764    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843998    8.088083   11.549198    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049426    5.895554   11.553277    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.554015    7.732581   12.497178    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.734916    5.503897   12.488174    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296954    7.328073   13.304426    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508293    5.130276   13.295407    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.958245    6.963471   14.074363    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.194459    4.784905   14.069090    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.686589    6.576529   14.968950    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882863    4.402590   14.955776    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390293    6.219656   15.726398    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168229    8.414739   15.736938    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091560    5.828568   16.511960    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.897037    8.041075   16.524128    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776275    5.472594   17.484773    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580307    7.665375   17.473128    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472220    5.150840   18.154988    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291271    7.295950   18.160581    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.168594    4.799343   18.919611    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.929317    6.966274   18.914116    ( 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 20:00:57  -138.394875  -3.14
iter:   2 20:02:02  -142.512194  -2.55  -2.51
iter:   3 20:03:19  -138.089339  -2.96  -1.96
iter:   4 20:04:37  -138.088063  -4.06  -3.29
iter:   5 20:05:55  -138.085531c -5.05  -3.28
iter:   6 20:07:10  -138.084069c -5.36  -3.47
iter:   7 20:08:26  -138.083909c -5.73  -3.61
iter:   8 20:09:49  -138.083868c -5.62  -3.71
iter:   9 20:11:03  -138.084415c -5.83  -3.87
iter:  10 20:12:17  -138.083927c -6.49  -3.94
iter:  11 20:13:28  -138.084060c -6.21  -4.08c
iter:  12 20:14:38  -138.083894c -6.59  -4.12c
iter:  13 20:15:50  -138.083856c -6.74  -4.26c
iter:  14 20:17:01  -138.083780c -7.20  -4.32c
iter:  15 20:18:09  -138.083826c -7.31  -4.51c
iter:  16 20:19:14  -138.083688c -7.10  -4.51c
iter:  17 20:20:18  -138.083776c -7.76c -4.58c

Converged after 17 iterations.

Dipole moment: (-155.378358, 3.595386, 0.041434) |e|*Ang

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

Kinetic:       -239.197947
Potential:      +34.785708
External:        +0.000000
XC:             +71.067853
Entropy (-ST):   -2.624195
Local:           -3.427292
--------------------------
Free energy:   -139.395874
Extrapolated:  -138.083776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41423    1.42406
  0   358     -0.39719    1.35174
  0   359     -0.37216    1.23767
  0   360     -0.36503    1.20374

  1   357     -0.37318    1.24245
  1   358     -0.34994    1.13045
  1   359     -0.32121    0.98756
  1   360     -0.31534    0.95823


Fermi level: -0.32370

No gap

Forces in eV/Ang:
  0 Pd    0.00113   -0.00450    0.01155
  1 Au    0.00792   -0.01104   -0.00240
  2 Pd   -0.00143   -0.00577   -0.01001
  3 Pd    0.00164   -0.00793   -0.00519
  4 Au    0.00099   -0.00457   -0.01752
  5 Pd   -0.00771   -0.00067    0.00264
  6 Pd    0.00587   -0.00298   -0.00276
  7 Pd    0.00653   -0.00884    0.00209
  8 Pd    0.00807   -0.00045    0.00340
  9 Pd    0.01213   -0.00619    0.01315
 10 Au    0.01014   -0.00414    0.00731
 11 Pd    0.00316   -0.01454    0.01653
 12 Au   -0.00156    0.00024    0.00389
 13 Pd   -0.00477   -0.00196   -0.00019
 14 Pd   -0.01295    0.00438    0.00224
 15 Pd   -0.00810    0.00392   -0.00579
 16 Pd   -0.00519    0.00009    0.01333
 17 Pd    0.00065    0.00650    0.00525
 18 Au    0.00226    0.00445    0.00784
 19 Pd    0.00533    0.00347   -0.00791
 20 Pd    0.00156    0.00903    0.00008
 21 Pd   -0.00619    0.00847    0.00067
 22 Pd   -0.00729   -0.00135   -0.01415
 23 Au   -0.01427    0.01289    0.00396
 24 Au    0.00340    0.00189    0.00768
 25 Pd   -0.00083    0.00582    0.01822
 26 Pd    0.00648   -0.00226    0.00824
 27 Pd    0.00386    0.00334    0.00245
 28 Pd   -0.00722    0.00539    0.01756
 29 Pd   -0.00420    0.00517   -0.00195
 30 Au    0.00366    0.00011    0.01025
 31 Au   -0.00070    0.00236   -0.00655
 32 Pd    0.00704   -0.00601    0.00441
 33 Pd    0.00499   -0.00930    0.00767
 34 Pd    0.00456   -0.00328    0.02090
 35 Pd    0.00767    0.00296   -0.00073
 36 Pd   -0.00121    0.00817   -0.00846
 37 Pd   -0.00901    0.00766   -0.00869
 38 Pd   -0.00619    0.00750   -0.00505
 39 Pd    0.00117    0.00313    0.00080
 40 Pd   -0.00181    0.00032    0.00059
 41 Au   -0.00316   -0.00136    0.00852
 42 Pd    0.00287   -0.00689   -0.02579
 43 Pd    0.00117   -0.00463   -0.00973
 44 Pd   -0.01068    0.00449   -0.01237
 45 Pd   -0.00224   -0.00538   -0.00313
 46 Pd    0.00106    0.01169   -0.01630
 47 Pd   -0.00383   -0.00404   -0.02054

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.363    32.362   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    135.300   135.300   1.2% |
Hamiltonian:                                22.246     0.111   0.0% |
 Atomic:                                     4.745     3.467   0.0% |
  XC Correction:                             1.278     1.278   0.0% |
 Calculate atomic Hamiltonians:             11.835    11.835   0.1% |
 Communicate:                                0.016     0.016   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 5.460     5.460   0.0% |
LCAO initialization:                       108.687     0.265   0.0% |
 LCAO eigensolver:                           6.008     0.003   0.0% |
  Calculate projections:                     0.067     0.067   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.283     0.283   0.0% |
  Orbital Layouts:                           0.401     0.401   0.0% |
  Potential matrix:                          5.169     5.169   0.0% |
  Sum over cells:                            0.049     0.049   0.0% |
 LCAO to grid:                             101.172   101.172   0.9% |
 Set positions (LCAO WFS):                   1.243     0.328   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.681     0.681   0.0% |
  ST tci:                                    0.204     0.204   0.0% |
  mktci:                                     0.029     0.029   0.0% |
PWDescriptor:                                0.828     0.828   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                               10610.878   352.749   3.2% ||
 Davidson:                                8882.846  1589.737  14.5% |-----|
  Apply H:                                 939.014   922.958   8.4% |--|
   HMM T:                                   16.056    16.056   0.1% |
  Subspace diag:                          1556.993     0.036   0.0% |
   calc_h_matrix:                         1179.659   247.313   2.3% ||
    Apply H:                               932.346   916.030   8.4% |--|
     HMM T:                                 16.316    16.316   0.1% |
   diagonalize:                             36.735    36.735   0.3% |
   rotate_psi:                             340.563   340.563   3.1% ||
  calc. matrices:                         3365.528  1518.327  13.9% |-----|
   Apply H:                               1847.201  1815.822  16.6% |------|
    HMM T:                                  31.379    31.379   0.3% |
  diagonalize:                             788.385   788.385   7.2% |--|
  rotate_psi:                              643.189   643.189   5.9% |-|
 Density:                                  879.811     0.007   0.0% |
  Atomic density matrices:                   2.078     2.078   0.0% |
  Mix:                                     349.400   349.400   3.2% ||
  Multipole moments:                         0.133     0.133   0.0% |
  Pseudo density:                          528.193   528.187   4.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              466.631     2.515   0.0% |
  Atomic:                                   57.987    29.347   0.3% |
   XC Correction:                           28.640    28.640   0.3% |
  Calculate atomic Hamiltonians:           281.634   281.634   2.6% ||
  Communicate:                               0.169     0.169   0.0% |
  Poisson:                                   1.420     1.420   0.0% |
  XC 3D grid:                              122.907   122.907   1.1% |
 Orthonormalize:                            28.841     0.003   0.0% |
  calc_s_matrix:                             5.081     5.081   0.0% |
  inverse-cholesky:                          0.624     0.624   0.0% |
  projections:                              15.783    15.783   0.1% |
  rotate_psi_s:                              7.350     7.350   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      50.038    50.038   0.5% |
-------------------------------------------------------------------
Total:                                             10960.380 100.0%

Memory usage: 1.32 GiB
Date: Fri Mar 24 20:20:39 2023
