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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 06:00:28 2023
Arch:   x86_64
Pid:    88616
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: -8007837.612181

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): 33971, 34027
  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*35*140 grid
  Fine grid: 84*70*280 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*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.18 MiB
  Calculator: 471.47 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:02:26  -145.444573
iter:   2 06:03:10  -137.601768  -1.30  -1.21
iter:   3 06:03:55  -145.954621  -1.49  -1.26
iter:   4 06:04:35  -134.942483  -1.34  -1.23
iter:   5 06:05:16  -124.889753  -0.64  -1.30
iter:   6 06:05:59  -119.449873  -1.47  -1.65
iter:   7 06:06:40  -114.410186  -1.92  -1.79
iter:   8 06:07:21  -113.174430  -2.24  -1.84
iter:   9 06:08:02  -113.667002  -2.13  -1.92
iter:  10 06:08:45  -113.304556  -2.67  -1.98
iter:  11 06:09:26  -112.393793  -2.78  -2.02
iter:  12 06:10:05  -112.394647  -3.05  -2.17
iter:  13 06:10:48  -112.292485c -3.00  -2.23
iter:  14 06:11:30  -112.208936c -3.27  -2.29
iter:  15 06:12:10  -112.274886c -3.40  -2.36
iter:  16 06:12:47  -112.219394c -3.26  -2.42
iter:  17 06:13:24  -112.064960c -3.68  -2.47
iter:  18 06:14:07  -112.058239c -3.56  -2.72
iter:  19 06:14:49  -112.037305c -4.38  -2.88
iter:  20 06:15:33  -112.033297c -4.41  -3.00
iter:  21 06:16:16  -112.032724c -4.27  -3.15
iter:  22 06:17:00  -112.035961c -5.09  -3.20
iter:  23 06:17:41  -112.030407c -5.34  -3.17
iter:  24 06:18:23  -112.030590c -5.37  -3.40
iter:  25 06:19:08  -112.029771c -5.18  -3.48
iter:  26 06:19:50  -112.029798c -6.11  -3.64
iter:  27 06:20:33  -112.029661c -6.27  -3.70
iter:  28 06:21:16  -112.030634c -5.82  -3.80
iter:  29 06:21:57  -112.029872c -6.22  -3.75
iter:  30 06:22:38  -112.029988c -6.67  -4.05c
iter:  31 06:23:21  -112.029905c -7.12  -4.14c
iter:  32 06:24:03  -112.029850c -6.67  -4.23c
iter:  33 06:24:47  -112.029768c -6.88  -4.39c
iter:  34 06:25:30  -112.029840c -7.56c -4.47c

Converged after 34 iterations.

Dipole moment: (0.207478, -0.022470, 0.008141) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -182.522871
Potential:      +14.418666
External:        +0.000000
XC:             +60.222899
Entropy (-ST):   -2.234886
Local:           -3.031091
--------------------------
Free energy:   -113.147283
Extrapolated:  -112.029840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.39139    1.44515
  0   293     -0.36699    1.34222
  0   294     -0.35424    1.28477
  0   295     -0.30151    1.02922

  1   292     -0.37860    1.39243
  1   293     -0.35935    1.30808
  1   294     -0.32618    1.15137
  1   295     -0.31234    1.08319


Fermi level: -0.29567

No gap

Forces in eV/Ang:
  0 Pd    0.11924    0.08855    0.52869
  1 Pd    0.06992    0.08757    0.41478
  2 Au    0.39318   -0.24540   -0.71319
  3 Pd   -0.08749   -0.02128   -0.06931
  4 Pd    0.17166    0.03625   -0.32966
  5 Pd    0.06310   -0.27120   -0.40373
  6 Pd   -0.34966   -0.08076   -0.06379
  7 Pd   -0.14010    0.22999   -0.11570
  8 Au   -0.22503   -0.32380    0.21109
  9 Pd    0.08459    0.11389    0.24186
 10 Au    0.32870    0.03801   -0.08769
 11 Pd   -0.08628   -0.39356   -0.04637
 12 Pd    0.12467   -0.04065    0.02672
 13 Pd    0.05070   -0.17085    0.06013
 14 Pd   -0.28841    0.00685    0.10903
 15 Pd   -0.15268    0.34124    0.21211
 16 Au    0.03987    0.03948    0.00263
 17 Pd    0.22413    0.17284    0.17870
 18 Pd    0.34131    0.05443    0.28374
 19 Pd    0.03877   -0.01524    0.20425
 20 Pd   -0.11713   -0.01119   -0.06367
 21 Pd   -0.16165    0.15061   -0.02558
 22 Au   -0.15673   -0.00972    0.57131
 23 Pd    0.16076    0.18203   -0.12123
 24 Pd   -0.29601   -0.14519    0.04906
 25 Au    0.10339    0.18523   -0.64821
 26 Pd    0.21940    0.07885    0.03770
 27 Pd   -0.35129   -0.08548   -0.24917
 28 Au   -0.37125    0.24366    0.32188
 29 Pd    0.34970    0.33485    0.20915
 30 Pd    0.13724    0.14024    0.03141
 31 Pd    0.03929    0.13084    0.11820
 32 Pd   -0.16093    0.01052    0.21166
 33 Pd   -0.20713   -0.19703   -0.19442
 34 Pd    0.25457   -0.29877    0.02568
 35 Pd    0.03200   -0.00061    0.16479
 36 Pd   -0.05282   -0.15236   -0.08231
 37 Pd   -0.03991   -0.08410   -0.40815
 38 Pd   -0.10145   -0.10983   -0.52810

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291573    0.008855   10.121883    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081474    2.206969   10.110492    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.626718    4.005516   10.816920    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783818    1.829715   10.881308    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.296815    3.667311   11.674498    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491126    1.438355   11.667091    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936932    3.289242   12.520310    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163056    1.122105   12.515119    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.667480    2.898570   13.367024    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903610    0.744126   13.370101    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.415102    2.568381   14.156371    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578772    0.327013   14.160503    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086948    2.194147   14.987037    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284719   -0.017085   14.990378    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763727    1.832529   15.814494    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572132    4.064180   15.824801    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.488803    1.469422   16.623079    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302062    3.680971   16.640686    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211196    1.104549   17.470415    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975775    3.295794   17.462466    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883438    0.731618   18.254899    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673819    2.946011   18.258709    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.571727    0.365397   19.137623    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.398309    2.582784   19.068368    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.839713    4.381905   10.073920    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.674485    6.613159   10.004193    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.404173    6.236152   10.892009    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.039352    5.853351   11.682548    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.729605    5.519895   12.558878    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.519787    5.162646   13.366830    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190789    4.776816   14.168281    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668076    6.607720   14.996186    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853221    4.397476   15.005531    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.361519    6.208564   15.784148    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099938    5.832021   16.625384    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.769931    5.495469   17.458520    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479535    5.113926   18.253035    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.173075    4.754383   19.039677    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.961753    6.950021   19.027681    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:26:38  -119.260136  -1.34
iter:   2 06:27:25  -159.356696  -1.17  -1.80
iter:   3 06:28:10  -117.285104  -1.77  -1.39
iter:   4 06:28:56  -112.983385  -2.13  -1.92
iter:   5 06:29:43  -112.617071  -2.78  -2.29
iter:   6 06:30:27  -112.441405  -2.82  -2.45
iter:   7 06:31:13  -112.416690c -3.33  -2.60
iter:   8 06:31:59  -112.412030c -3.62  -2.67
iter:   9 06:32:38  -112.374685c -3.97  -2.69
iter:  10 06:33:11  -112.363580c -4.57  -2.87
iter:  11 06:33:45  -112.358137c -4.48  -2.97
iter:  12 06:34:19  -112.357369c -4.40  -3.11
iter:  13 06:34:53  -112.357790c -4.96  -3.28
iter:  14 06:35:27  -112.357342c -5.08  -3.36
iter:  15 06:36:01  -112.360295c -5.00  -3.53
iter:  16 06:36:36  -112.357418c -5.26  -3.30
iter:  17 06:37:09  -112.356630c -5.74  -3.62
iter:  18 06:37:44  -112.356319c -5.79  -3.77
iter:  19 06:38:18  -112.356353c -6.27  -3.90
iter:  20 06:38:52  -112.356066c -6.27  -3.92
iter:  21 06:39:26  -112.356100c -6.58  -4.00c
iter:  22 06:40:00  -112.356036c -6.44  -4.12c
iter:  23 06:40:35  -112.356295c -6.80  -4.20c
iter:  24 06:41:08  -112.356121c -6.88  -4.11c
iter:  25 06:41:42  -112.356185c -7.09  -4.45c
iter:  26 06:42:16  -112.356136c -7.42c -4.62c

Converged after 26 iterations.

Dipole moment: (-0.345009, 0.747233, -0.073637) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.880092
Potential:      +22.398887
External:        +0.000000
XC:             +61.274542
Entropy (-ST):   -2.234037
Local:           -3.032454
--------------------------
Free energy:   -113.473154
Extrapolated:  -112.356136

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.40709    1.44389
  0   293     -0.38489    1.35053
  0   294     -0.36972    1.28232
  0   295     -0.31867    1.03493

  1   292     -0.39463    1.39251
  1   293     -0.38014    1.32951
  1   294     -0.33950    1.13821
  1   295     -0.31761    1.02963


Fermi level: -0.31168

No gap

Forces in eV/Ang:
  0 Pd    0.10802    0.02363    0.28652
  1 Pd    0.02700    0.07662    0.12934
  2 Au    0.03125    0.02986   -0.15419
  3 Pd    0.03990    0.05344    0.01543
  4 Pd   -0.07331    0.05533   -0.21432
  5 Pd   -0.08647    0.01347   -0.15814
  6 Pd   -0.04966    0.04829    0.08556
  7 Pd   -0.00134   -0.04131    0.03680
  8 Au    0.15545    0.13310   -0.07539
  9 Pd   -0.13121   -0.11594   -0.06231
 10 Au   -0.06365    0.06073   -0.03540
 11 Pd    0.13885    0.04809    0.03084
 12 Pd   -0.01301   -0.02098    0.06164
 13 Pd   -0.07126    0.07971    0.10961
 14 Pd    0.00364    0.01853    0.16512
 15 Pd   -0.06326   -0.00033   -0.03616
 16 Au   -0.02041   -0.06074    0.04030
 17 Pd    0.07353   -0.02673   -0.08053
 18 Pd    0.11276    0.07596    0.11191
 19 Pd    0.06416   -0.03273    0.19956
 20 Pd    0.06167   -0.03704    0.04888
 21 Pd   -0.05554   -0.02962    0.02083
 22 Au   -0.13981    0.06754    0.13545
 23 Pd    0.03498    0.02841   -0.09550
 24 Pd   -0.02949    0.00341    0.15729
 25 Au    0.12391   -0.16305   -0.11986
 26 Pd   -0.07234    0.03082   -0.06377
 27 Pd   -0.12879   -0.06666   -0.13401
 28 Au    0.12585   -0.07909   -0.17410
 29 Pd   -0.12029   -0.14747   -0.14021
 30 Pd    0.10127    0.00500    0.02519
 31 Pd   -0.06265    0.02388    0.06695
 32 Pd   -0.01548   -0.06486    0.08442
 33 Pd    0.07813    0.06375    0.13144
 34 Pd    0.02111    0.05970   -0.03348
 35 Pd    0.04117    0.00898    0.15926
 36 Pd   -0.03311   -0.02257   -0.01451
 37 Pd   -0.01564   -0.03691   -0.17689
 38 Pd   -0.09646   -0.06471   -0.34537

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306383    0.013448   10.165770    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086045    2.217539   10.134120    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.638777    4.003576   10.784011    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786437    1.835302   10.881553    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.292239    3.674359   11.643097    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482707    1.434001   11.640442    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.923733    3.292957   12.528611    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159868    1.122414   12.516777    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.680196    2.906616   13.363067    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890594    0.733473   13.368291    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.415023    2.576079   14.150464    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592617    0.323925   14.162988    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088178    2.190892   14.994593    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277752   -0.011766   15.004087    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.757888    1.834775   15.835545    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561662    4.071539   15.825306    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.487356    1.463403   16.627697    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315241    3.681691   16.635446    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.231356    1.114325   17.489230    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983876    3.291759   17.489480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887880    0.727183   18.259052    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664030    2.945922   18.260511    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.552506    0.372830   19.165335    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.405752    2.589945   19.054932    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.829960    4.379145   10.092786    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.690750    6.598719    9.976579    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.400741    6.241349   10.885610    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.017163    5.843954   11.661980    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.735802    5.516225   12.546150    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.513752    5.153213   13.355493    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.205225    4.780422   14.171812    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661837    6.613259   15.006325    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.847982    4.390363   15.019673    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.365872    6.211509   15.794811    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.107845    5.832303   16.622151    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775284    5.496472   17.480117    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474642    5.108069   18.249609    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.170439    4.748382   19.010811    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.948636    6.940317   18.977146    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:43:07  -115.106128  -1.89
iter:   2 06:43:41  -136.156028  -1.50  -1.99
iter:   3 06:44:15  -114.539500  -2.05  -1.57
iter:   4 06:44:49  -112.669820  -2.56  -2.14
iter:   5 06:45:24  -112.506087  -3.21  -2.55
iter:   6 06:45:59  -112.524189c -3.77  -2.75
iter:   7 06:46:34  -112.463282c -4.23  -2.74
iter:   8 06:47:07  -112.459278c -4.33  -3.03
iter:   9 06:47:41  -112.456227c -4.41  -3.11
iter:  10 06:48:16  -112.455119c -4.98  -3.27
iter:  11 06:48:49  -112.454218c -5.31  -3.37
iter:  12 06:49:23  -112.454422c -5.06  -3.49
iter:  13 06:49:57  -112.454683c -5.46  -3.54
iter:  14 06:50:32  -112.454075c -5.87  -3.71
iter:  15 06:51:05  -112.453943c -5.87  -3.73
iter:  16 06:51:40  -112.453836c -6.11  -3.91
iter:  17 06:52:14  -112.453751c -6.14  -3.98
iter:  18 06:52:48  -112.453665c -6.38  -4.02c
iter:  19 06:53:22  -112.453460c -6.41  -4.13c
iter:  20 06:53:57  -112.453546c -7.10  -4.33c
iter:  21 06:54:30  -112.453464c -7.07  -4.35c
iter:  22 06:55:04  -112.453506c -7.08  -4.45c
iter:  23 06:55:37  -112.453533c -7.42c -4.69c

Converged after 23 iterations.

Dipole moment: (-1.301082, 0.670728, -0.063253) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -193.247495
Potential:      +23.429354
External:        +0.000000
XC:             +61.494782
Entropy (-ST):   -2.220251
Local:           -3.020048
--------------------------
Free energy:   -113.563658
Extrapolated:  -112.453533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41738    1.43815
  0   293     -0.39558    1.34602
  0   294     -0.37885    1.27037
  0   295     -0.33379    1.05192

  1   292     -0.40603    1.39118
  1   293     -0.39331    1.33601
  1   294     -0.34994    1.13195
  1   295     -0.31645    0.96529


Fermi level: -0.32339

No gap

Forces in eV/Ang:
  0 Pd    0.09563   -0.00355    0.07858
  1 Pd    0.03507   -0.00553    0.03016
  2 Au   -0.02921    0.00596   -0.11202
  3 Pd    0.01119    0.03707    0.04762
  4 Pd   -0.09521   -0.00382   -0.08705
  5 Pd   -0.07249    0.08360   -0.04497
  6 Pd    0.05611    0.03115    0.15596
  7 Pd    0.00251   -0.05550    0.13675
  8 Au    0.00126    0.00718   -0.04634
  9 Pd    0.00264    0.00174   -0.03091
 10 Au   -0.02671    0.03863   -0.03484
 11 Pd   -0.00675    0.08428   -0.00416
 12 Pd   -0.02941   -0.01987    0.04223
 13 Pd    0.04855    0.03205   -0.01418
 14 Pd    0.05479   -0.00926   -0.02296
 15 Pd    0.01098   -0.05113   -0.03921
 16 Au   -0.00233    0.01984    0.06224
 17 Pd   -0.02029   -0.06767   -0.15415
 18 Pd    0.03653    0.07984    0.01004
 19 Pd    0.03743    0.00986    0.13496
 20 Pd    0.05512   -0.04582    0.10726
 21 Pd    0.03205   -0.03601    0.06524
 22 Au   -0.08104    0.06832    0.05538
 23 Pd   -0.02618   -0.02186   -0.06000
 24 Pd    0.03311    0.01586    0.07936
 25 Au    0.09034   -0.08287   -0.06085
 26 Pd   -0.09374    0.04377   -0.05553
 27 Pd   -0.02399   -0.02641    0.01762
 28 Au   -0.00108   -0.04183   -0.05085
 29 Pd   -0.03102   -0.04403   -0.07299
 30 Pd   -0.02558   -0.01552   -0.02209
 31 Pd   -0.04528   -0.05584   -0.00541
 32 Pd    0.06123   -0.02673   -0.00841
 33 Pd    0.05779    0.01885    0.04139
 34 Pd   -0.03232    0.06626   -0.07761
 35 Pd    0.03870   -0.01724    0.08705
 36 Pd   -0.00871   -0.01035   -0.00015
 37 Pd   -0.01869    0.01005   -0.04890
 38 Pd   -0.08903   -0.01711   -0.11337

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.326718    0.015441   10.197797    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093520    2.221188   10.151055    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.642907    4.001018   10.748541    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787949    1.842365   10.887872    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278641    3.676519   11.616186    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469965    1.441821   11.620457    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.923698    3.297852   12.553630    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157594    1.116947   12.536189    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.681983    2.906618   13.357338    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887682    0.731537   13.365894    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.414805    2.584740   14.142383    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595174    0.330864   14.162658    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085662    2.186426   15.003611    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283215   -0.007241   15.007174    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.760771    1.834222   15.840301    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558108    4.070298   15.822104    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.486993    1.464809   16.638430    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319124    3.673910   16.613008    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.247256    1.129939   17.500119    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992501    3.291719   17.520594    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896137    0.718837   18.275523    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663707    2.942296   18.270442    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.532450    0.385243   19.189120    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.406162    2.591143   19.040285    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.828273    4.378923   10.111248    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.710600    6.583864    9.951141    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.388280    6.250415   10.875743    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.002336    5.835997   11.654994    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.733436    5.511627   12.538143    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.511185    5.147442   13.343388    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.207748    4.780914   14.170067    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653555    6.608324   15.010200    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853467    4.384205   15.025483    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373467    6.213009   15.802199    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.108571    5.838767   16.609926    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783119    5.494249   17.501931    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471150    5.102881   18.247523    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.166360    4.746938   18.989467    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.930033    6.933355   18.937810    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:56:28  -113.012812  -2.09
iter:   2 06:57:01  -116.773880  -2.28  -2.33
iter:   3 06:57:35  -112.925969  -2.65  -1.94
iter:   4 06:58:09  -112.520645  -3.35  -2.43
iter:   5 06:58:43  -112.526897  -3.81  -2.96
iter:   6 06:59:16  -112.510845c -4.26  -2.91
iter:   7 06:59:50  -112.506322c -4.48  -3.10
iter:   8 07:00:24  -112.504756c -4.69  -3.24
iter:   9 07:00:57  -112.504056c -5.04  -3.39
iter:  10 07:01:31  -112.505117c -5.07  -3.52
iter:  11 07:02:04  -112.504836c -5.38  -3.41
iter:  12 07:02:38  -112.503276c -5.47  -3.54
iter:  13 07:03:11  -112.503384c -5.86  -3.78
iter:  14 07:03:45  -112.503106c -6.11  -3.89
iter:  15 07:04:19  -112.503154c -5.98  -3.91
iter:  16 07:04:52  -112.503021c -6.40  -4.11c
iter:  17 07:05:26  -112.503041c -6.61  -4.17c
iter:  18 07:05:59  -112.502926c -6.72  -4.19c
iter:  19 07:06:33  -112.503010c -7.06  -4.32c
iter:  20 07:07:06  -112.502921c -7.08  -4.31c
iter:  21 07:07:40  -112.502983c -7.34  -4.54c
iter:  22 07:08:14  -112.502943c -7.43c -4.74c

Converged after 22 iterations.

Dipole moment: (-1.715115, 0.730685, -0.069624) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -194.306370
Potential:      +24.240511
External:        +0.000000
XC:             +61.670594
Entropy (-ST):   -2.202200
Local:           -3.006579
--------------------------
Free energy:   -113.604043
Extrapolated:  -112.502943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42895    1.43695
  0   293     -0.40663    1.34247
  0   294     -0.38470    1.24232
  0   295     -0.34911    1.06918

  1   292     -0.41562    1.38149
  1   293     -0.40532    1.33665
  1   294     -0.35948    1.12051
  1   295     -0.32025    0.92509


Fermi level: -0.33526

No gap

Forces in eV/Ang:
  0 Pd    0.06309    0.00071   -0.01404
  1 Pd    0.03075   -0.04763    0.05267
  2 Au   -0.05515    0.00158   -0.05604
  3 Pd   -0.03619    0.01592    0.01453
  4 Pd   -0.01954   -0.04096   -0.00502
  5 Pd    0.01085    0.03787    0.02369
  6 Pd   -0.00408   -0.01564    0.06451
  7 Pd    0.02878   -0.00655    0.05567
  8 Au    0.00158    0.02064   -0.02843
  9 Pd   -0.00250   -0.00856   -0.00197
 10 Au   -0.05044   -0.02272   -0.03815
 11 Pd   -0.01740    0.04400   -0.00478
 12 Pd    0.02873   -0.00166    0.04401
 13 Pd   -0.00239    0.00888   -0.01974
 14 Pd    0.00914   -0.03819   -0.01437
 15 Pd    0.04065   -0.04417   -0.02278
 16 Au    0.01090    0.00112   -0.02302
 17 Pd   -0.02410   -0.01037   -0.06768
 18 Pd    0.02042    0.01941   -0.04170
 19 Pd    0.03125    0.03281    0.02217
 20 Pd   -0.00267   -0.02018    0.03908
 21 Pd    0.03611   -0.00962    0.05168
 22 Au   -0.01554    0.00872    0.02268
 23 Pd   -0.02210   -0.00843    0.00247
 24 Pd    0.03503    0.00738    0.01359
 25 Au    0.01358    0.01412   -0.00593
 26 Pd   -0.01733    0.01696   -0.02234
 27 Pd   -0.02382    0.01619    0.07345
 28 Au    0.02973   -0.00392   -0.00904
 29 Pd   -0.01277    0.03229   -0.03937
 30 Pd   -0.04744    0.02597   -0.04757
 31 Pd    0.03670   -0.04942    0.00339
 32 Pd    0.03047    0.00264    0.02564
 33 Pd    0.00210    0.00108   -0.01911
 34 Pd   -0.03071   -0.00211   -0.09277
 35 Pd    0.00040   -0.02386   -0.00351
 36 Pd    0.03516   -0.01137   -0.00521
 37 Pd   -0.04627    0.03132   -0.02163
 38 Pd   -0.06301    0.01896    0.04848

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.339935    0.016432   10.206741    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099266    2.217011   10.163485    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.638317    4.000318   10.731075    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783865    1.846188   10.890815    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273403    3.672509   11.607207    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468212    1.447322   11.616746    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.921555    3.297081   12.567078    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160335    1.115369   12.546797    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.683534    2.909678   13.352536    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885643    0.729177   13.365262    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.408756    2.584280   14.135451    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594735    0.336976   14.162197    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089037    2.185037   15.011552    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283292   -0.004939   15.006665    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.761601    1.829562   15.841539    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561376    4.065582   15.818913    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.488189    1.464660   16.637981    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318324    3.671411   16.600048    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.255044    1.136259   17.499014    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998836    3.295413   17.531948    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897647    0.714325   18.283803    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667061    2.940557   18.278901    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.524776    0.389342   19.199606    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.404351    2.591182   19.036462    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.831112    4.379398   10.118247    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.717652    6.581661    9.942384    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383686    6.254797   10.870535    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.994111    5.835557   11.660659    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.736971    5.510164   12.534601    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508860    5.149825   13.335316    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.203812    4.784745   14.164160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656053    6.601889   15.012443    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.857630    4.382716   15.031352    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.375356    6.213519   15.802021    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.105875    5.839436   16.595757    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785168    5.490947   17.507783    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474381    5.099781   18.246072    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159516    4.749928   18.979607    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.917328    6.933392   18.931183    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:09:04  -112.557880  -2.71
iter:   2 07:09:37  -112.763636  -3.41  -2.87
iter:   3 07:10:12  -112.557699c -3.73  -2.52
iter:   4 07:10:45  -112.521582c -4.39  -2.85
iter:   5 07:11:18  -112.519892c -4.76  -3.24
iter:   6 07:11:52  -112.518388c -4.94  -3.35
iter:   7 07:12:26  -112.517734c -4.99  -3.45
iter:   8 07:12:59  -112.517722c -5.36  -3.59
iter:   9 07:13:33  -112.518901c -5.59  -3.72
iter:  10 07:14:06  -112.517335c -5.64  -3.48
iter:  11 07:14:40  -112.517266c -5.86  -3.85
iter:  12 07:15:12  -112.517035c -6.23  -3.95
iter:  13 07:15:45  -112.517003c -6.61  -4.08c
iter:  14 07:16:19  -112.516977c -6.51  -4.16c
iter:  15 07:16:52  -112.516876c -6.47  -4.33c
iter:  16 07:17:25  -112.516900c -6.87  -4.04c
iter:  17 07:17:58  -112.516900c -7.38  -4.48c
iter:  18 07:18:34  -112.516865c -7.50c -4.60c

Converged after 18 iterations.

Dipole moment: (-2.159417, 0.577772, -0.053010) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -194.236585
Potential:      +24.140867
External:        +0.000000
XC:             +61.675626
Entropy (-ST):   -2.195544
Local:           -2.999001
--------------------------
Free energy:   -113.614637
Extrapolated:  -112.516865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43357    1.43617
  0   293     -0.41006    1.33633
  0   294     -0.38632    1.22718
  0   295     -0.35552    1.07710

  1   292     -0.42034    1.38110
  1   293     -0.40897    1.33149
  1   294     -0.36299    1.11411
  1   295     -0.32457    0.92266


Fermi level: -0.34007

No gap

Forces in eV/Ang:
  0 Pd    0.01643   -0.00194   -0.00317
  1 Pd    0.01704   -0.02436    0.03508
  2 Au   -0.01633   -0.00669   -0.01900
  3 Pd   -0.01314    0.00724    0.01490
  4 Pd   -0.01248   -0.02142    0.00917
  5 Pd    0.02641    0.00205    0.01257
  6 Pd   -0.00568    0.00673    0.03286
  7 Pd    0.01542   -0.00403    0.03177
  8 Au   -0.03228    0.01115   -0.01338
  9 Pd    0.01563    0.01536    0.00558
 10 Au    0.00886   -0.00596   -0.02362
 11 Pd   -0.04092    0.02392   -0.01723
 12 Pd    0.01037    0.01222    0.02565
 13 Pd    0.02268   -0.00700   -0.02285
 14 Pd    0.00707   -0.01610    0.00706
 15 Pd    0.02658   -0.03320    0.00118
 16 Au    0.00178   -0.00193    0.00214
 17 Pd   -0.00757   -0.00326   -0.02598
 18 Pd   -0.00550   -0.01733   -0.01320
 19 Pd    0.01331    0.02878    0.00242
 20 Pd   -0.01761   -0.00737    0.00882
 21 Pd    0.02891   -0.00669    0.01633
 22 Au    0.00559   -0.00003   -0.00809
 23 Pd   -0.00481   -0.00963    0.00096
 24 Pd   -0.00340    0.00771    0.00967
 25 Au    0.00152    0.01838    0.00680
 26 Pd    0.01465    0.00159   -0.00071
 27 Pd    0.01185    0.02242    0.03953
 28 Au   -0.00637    0.00166    0.01463
 29 Pd    0.01204    0.02226   -0.03843
 30 Pd   -0.04425   -0.00727   -0.04002
 31 Pd    0.02795   -0.03407    0.01387
 32 Pd    0.01705    0.00309    0.00879
 33 Pd   -0.01126    0.00138   -0.01041
 34 Pd   -0.01394   -0.00120   -0.01451
 35 Pd   -0.01902   -0.00146   -0.01404
 36 Pd    0.01923   -0.00891   -0.01684
 37 Pd   -0.03021    0.02216   -0.02332
 38 Pd   -0.03425    0.01224    0.02084

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.348244    0.016722   10.212675    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104202    2.212730   10.174518    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.634918    3.999111   10.719895    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780930    1.849177   10.894393    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268772    3.668494   11.603007    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470562    1.449693   11.615383    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.919564    3.298441   12.577990    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163401    1.113776   12.556050    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.680189    2.913229   13.348249    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886359    0.729918   13.365427    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.407889    2.584068   14.129043    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589398    0.343095   14.159595    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091491    2.186135   15.018801    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286552   -0.004573   15.003946    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763026    1.825769   15.844468    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565808    4.059051   15.817769    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.488671    1.463941   16.638956    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317689    3.669645   16.590532    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.258208    1.136785   17.498031    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003694    3.300737   17.538708    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896182    0.711161   18.288772    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672080    2.938654   18.284593    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.521325    0.391641   19.203775    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.403376    2.590019   19.034050    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.831079    4.380709   10.123877    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.721870    6.582007    9.938563    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383513    6.257033   10.867934    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.991723    5.838013   11.667120    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.737788    5.509249   12.534221    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.509101    5.152730   13.325399    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196678    4.784886   14.156296    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660306    6.594657   15.015968    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.861621    4.381986   15.035439    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.375056    6.214372   15.801611    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.103157    5.840107   16.588409    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783520    5.489681   17.509600    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477921    5.097020   18.242806    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.152455    4.753902   18.970627    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.906592    6.934473   18.927921    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:19:28  -112.566062  -2.90
iter:   2 07:20:05  -113.450628  -3.20  -2.85
iter:   3 07:20:41  -112.525245  -3.54  -2.23
iter:   4 07:21:18  -112.524890  -4.43  -3.29
iter:   5 07:21:54  -112.523045c -4.95  -3.35
iter:   6 07:22:31  -112.522674c -5.13  -3.43
iter:   7 07:23:07  -112.522265c -5.19  -3.57
iter:   8 07:23:43  -112.522888c -5.53  -3.75
iter:   9 07:24:20  -112.522270c -5.79  -3.73
iter:  10 07:24:56  -112.521947c -5.93  -3.73
iter:  11 07:25:32  -112.521907c -6.03  -4.03c
iter:  12 07:26:09  -112.521859c -6.43  -4.05c
iter:  13 07:26:45  -112.521757c -6.74  -4.20c
iter:  14 07:27:22  -112.521802c -6.79  -4.34c
iter:  15 07:27:59  -112.521662c -6.71  -4.40c
iter:  16 07:28:35  -112.521730c -7.31  -4.39c
iter:  17 07:29:10  -112.521712c -7.55c -4.65c

Converged after 17 iterations.

Dipole moment: (-2.526035, 0.505294, -0.044762) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -193.668155
Potential:      +23.649133
External:        +0.000000
XC:             +61.588225
Entropy (-ST):   -2.192120
Local:           -2.994855
--------------------------
Free energy:   -113.617772
Extrapolated:  -112.521712

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43649    1.43659
  0   293     -0.41173    1.33124
  0   294     -0.38732    1.21860
  0   295     -0.35959    1.08332

  1   292     -0.42377    1.38372
  1   293     -0.41091    1.32762
  1   294     -0.36489    1.10961
  1   295     -0.32764    0.92395


Fermi level: -0.34288

No gap

Forces in eV/Ang:
  0 Pd   -0.01808   -0.00218    0.00002
  1 Pd   -0.00199    0.00230    0.01792
  2 Au    0.00626   -0.00342   -0.00347
  3 Pd    0.01410   -0.00467    0.00338
  4 Pd    0.01248   -0.00010    0.00067
  5 Pd    0.01357   -0.01082    0.00509
  6 Pd   -0.01336    0.01157   -0.00959
  7 Pd    0.01741    0.00246   -0.00632
  8 Au   -0.00276    0.00955    0.01436
  9 Pd   -0.00179    0.01559    0.01726
 10 Au   -0.00539   -0.00884    0.00343
 11 Pd   -0.00916    0.00937    0.00358
 12 Pd    0.01127    0.00142    0.00880
 13 Pd   -0.00402   -0.01304    0.00625
 14 Pd   -0.00644    0.00844    0.01171
 15 Pd    0.00986   -0.01277   -0.00482
 16 Au    0.01450   -0.01422   -0.02257
 17 Pd    0.00676   -0.00174    0.01350
 18 Pd   -0.01580   -0.02133   -0.00606
 19 Pd   -0.00502    0.00027   -0.01040
 20 Pd   -0.01400    0.01223   -0.00345
 21 Pd   -0.00083    0.00598   -0.00377
 22 Au   -0.00949    0.00053   -0.01807
 23 Pd    0.00916    0.00084    0.00333
 24 Pd   -0.02004    0.00294    0.00337
 25 Au    0.00525   -0.00021    0.02159
 26 Pd    0.02607   -0.00991   -0.00611
 27 Pd    0.01737    0.01289    0.01060
 28 Au   -0.00157    0.01134    0.01972
 29 Pd    0.00324   -0.00164   -0.00178
 30 Pd   -0.00901    0.01421    0.00097
 31 Pd    0.01251   -0.00602   -0.00691
 32 Pd   -0.01137    0.00708   -0.00178
 33 Pd   -0.00842   -0.01175   -0.01982
 34 Pd   -0.00395   -0.01038   -0.00087
 35 Pd   -0.00627   -0.00151   -0.01251
 36 Pd   -0.01133    0.00089   -0.01876
 37 Pd   -0.00990    0.00154   -0.00988
 38 Pd    0.00540    0.00685    0.01365

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.294    14.293   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     68.111    68.111   1.3% ||
Hamiltonian:                                13.654     0.059   0.0% |
 Atomic:                                     4.429     3.575   0.1% |
  XC Correction:                             0.853     0.853   0.0% |
 Calculate atomic Hamiltonians:              5.514     5.514   0.1% |
 Communicate:                                0.058     0.058   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.041     0.041   0.0% |
 XC 3D grid:                                 3.553     3.553   0.1% |
LCAO initialization:                        61.644     0.385   0.0% |
 LCAO eigensolver:                           4.594     0.002   0.0% |
  Calculate projections:                     0.051     0.051   0.0% |
  DenseAtomicCorrection:                     0.027     0.027   0.0% |
  Distribute overlap matrix:                 0.366     0.366   0.0% |
  Orbital Layouts:                           0.332     0.332   0.0% |
  Potential matrix:                          3.769     3.769   0.1% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                              55.567    55.567   1.0% |
 Set positions (LCAO WFS):                   1.097     0.229   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.584     0.584   0.0% |
  ST tci:                                    0.219     0.219   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.463     0.463   0.0% |
Redistribute:                                0.023     0.023   0.0% |
SCF-cycle:                                5144.726   350.705   6.6% |--|
 Davidson:                                4154.119   839.930  15.7% |-----|
  Apply H:                                 424.508   416.068   7.8% |--|
   HMM T:                                    8.440     8.440   0.2% |
  Subspace diag:                           698.532     0.033   0.0% |
   calc_h_matrix:                          501.796   107.743   2.0% ||
    Apply H:                               394.054   385.527   7.2% |--|
     HMM T:                                  8.527     8.527   0.2% |
   diagonalize:                             19.578    19.578   0.4% |
   rotate_psi:                             177.124   177.124   3.3% ||
  calc. matrices:                         1512.499   692.304  13.0% |----|
   Apply H:                                820.195   803.105  15.1% |-----|
    HMM T:                                  17.090    17.090   0.3% |
  diagonalize:                             350.572   350.572   6.6% |--|
  rotate_psi:                              328.078   328.078   6.2% |-|
 Density:                                  381.182     0.007   0.0% |
  Atomic density matrices:                   1.285     1.285   0.0% |
  Mix:                                     151.972   151.972   2.8% ||
  Multipole moments:                         0.095     0.095   0.0% |
  Pseudo density:                          227.824   227.818   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              242.817     1.443   0.0% |
  Atomic:                                   42.653    23.517   0.4% |
   XC Correction:                           19.137    19.137   0.4% |
  Calculate atomic Hamiltonians:           118.009   118.009   2.2% ||
  Communicate:                               1.764     1.764   0.0% |
  Poisson:                                   0.836     0.836   0.0% |
  XC 3D grid:                               78.112    78.112   1.5% ||
 Orthonormalize:                            15.903     0.003   0.0% |
  calc_s_matrix:                             2.487     2.487   0.0% |
  inverse-cholesky:                          0.253     0.253   0.0% |
  projections:                               8.998     8.998   0.2% |
  rotate_psi_s:                              4.162     4.162   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      31.010    31.010   0.6% |
-------------------------------------------------------------------
Total:                                              5333.926 100.0%

Memory usage: 950.49 MiB
Date: Mon Mar 27 07:29:22 2023
