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

User:   lacmarco@node245.cluster
Date:   Mon Mar 27 04:20:59 2023
Arch:   x86_64
Pid:    75098
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: -8766591.846592

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: 176.14 MiB
  Calculator: 464.56 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: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 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: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 04:22:47  -143.343377
iter:   2 04:23:29  -133.447447  -1.34  -1.21
iter:   3 04:24:12  -142.713916  -1.32  -1.27
iter:   4 04:24:53  -135.505611  -1.07  -1.25
iter:   5 04:25:36  -124.023418  -0.75  -1.35
iter:   6 04:26:18  -115.174252  -1.79  -1.72
iter:   7 04:27:00  -112.777889  -2.10  -1.79
iter:   8 04:27:42  -112.926146  -2.10  -1.85
iter:   9 04:28:25  -112.191016  -2.34  -1.91
iter:  10 04:29:06  -111.330169  -2.71  -1.99
iter:  11 04:29:49  -111.411244  -2.60  -2.12
iter:  12 04:30:30  -111.134301c -3.15  -2.25
iter:  13 04:31:12  -111.068751  -2.80  -2.32
iter:  14 04:31:54  -111.007673c -3.30  -2.41
iter:  15 04:32:36  -111.099223c -3.82  -2.57
iter:  16 04:33:17  -111.001541c -3.90  -2.47
iter:  17 04:34:00  -110.962857c -3.67  -2.63
iter:  18 04:34:41  -110.963928c -3.94  -2.91
iter:  19 04:35:23  -110.962499c -4.70  -3.03
iter:  20 04:36:04  -110.961051c -4.64  -3.09
iter:  21 04:36:47  -110.960706c -4.87  -3.27
iter:  22 04:37:28  -110.966533c -5.27  -3.39
iter:  23 04:38:11  -110.960322c -5.18  -3.21
iter:  24 04:38:52  -110.960138c -5.42  -3.52
iter:  25 04:39:34  -110.959890c -5.74  -3.77
iter:  26 04:40:16  -110.959768c -6.32  -4.08c
iter:  27 04:40:58  -110.959638c -6.36  -4.20c
iter:  28 04:41:41  -110.959597c -6.74  -4.31c
iter:  29 04:42:22  -110.959662c -7.20  -4.41c
iter:  30 04:43:05  -110.959610c -7.44c -4.34c

Converged after 30 iterations.

Dipole moment: (2.347725, 0.490876, -0.103001) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -171.864055
Potential:      +13.112449
External:        +0.000000
XC:             +51.433054
Entropy (-ST):   -2.072049
Local:           -2.605034
--------------------------
Free energy:   -111.995634
Extrapolated:  -110.959610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.38986    1.46073
  0   288     -0.34945    1.28780
  0   289     -0.33263    1.20895
  0   290     -0.30902    1.09376

  1   287     -0.37050    1.38117
  1   288     -0.35692    1.32169
  1   289     -0.32953    1.19411
  1   290     -0.31120    1.10458


Fermi level: -0.29021

No gap

Forces in eV/Ang:
  0 Pd    0.20482    0.15335    0.55501
  1 Pd    0.00926   -0.11105    0.42219
  2 Pd    0.24244    0.09275   -0.00643
  3 Pd   -0.00586   -0.11902    0.00167
  4 Pd   -0.04788   -0.00881   -0.21055
  5 Pd    0.07468   -0.06376   -0.32120
  6 Pd   -0.32147   -0.06635   -0.30740
  7 Pd   -0.09894    0.04482   -0.40930
  8 Au    0.28935   -0.07994   -0.35305
  9 Pd    0.04757   -0.25007   -0.41017
 10 Pd   -0.02513    0.15339   -0.00897
 11 Pd    0.02827   -0.23854   -0.06408
 12 Au   -0.35769    0.23851   -0.13317
 13 Au   -0.48465    0.07231   -0.16449
 14 Au    0.36876   -0.17045    0.37965
 15 Pd    0.45670   -0.04288    0.13856
 16 Pd    0.06583    0.07304    0.12090
 17 Pd   -0.04601    0.05759    0.16290
 18 Pd   -0.01326    0.41386    0.48216
 19 Pd   -0.16549   -0.04809    0.60895
 20 Pd    0.21740    0.09927    0.25695
 21 Pd    0.09912   -0.13654    0.10353
 22 Pd   -0.15290    0.02646   -0.12216
 23 Pd   -0.01591    0.13204   -0.28465
 24 Au   -0.08175   -0.06325   -0.28890
 25 Pd    0.03979    0.10637    0.10608
 26 Pd   -0.05109    0.01370    0.05353
 27 Pd   -0.29123   -0.03467   -0.31331
 28 Pd    0.10144    0.12534   -0.27365
 29 Pd    0.27232    0.03082   -0.12759
 30 Pd   -0.32620    0.10247   -0.06410
 31 Au    0.40136   -0.12117   -0.08295
 32 Au   -0.24912    0.00827   -0.12821
 33 Pd    0.21284   -0.16850    0.05415
 34 Pd   -0.31936   -0.07507    0.12587
 35 Au    0.18895   -0.04141    0.98188
 36 Pd    0.17606   -0.10036   -0.02930
 37 Pd   -0.23026   -0.07812   -0.38738
 38 Au   -0.21081    0.07826   -0.03583

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300129    0.015335   10.124514    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075405    2.187106   10.111233    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.611643    4.039329   10.887596    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791981    1.819941   10.888406    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274859    3.662804   11.686409    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492283    1.459098   11.675344    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939748    3.290682   12.495949    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167170    1.103588   12.485759    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.718918    2.922955   13.310609    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899908    0.707730   13.304898    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379718    2.579920   14.164242    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590227    0.342514   14.158731    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.038711    2.222062   14.971047    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.231182    0.007231   14.967915    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.829443    1.814798   15.841555    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.633069    4.025766   15.817445    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491399    1.472778   16.634904    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.275046    3.669445   16.639105    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175738    1.140492   17.490256    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.955347    3.292508   17.502934    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916891    0.742664   18.286959    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699895    2.917294   18.271618    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572109    0.369014   19.068273    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380640    2.577784   19.052025    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861137    4.390098   10.040124    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668123    6.605272   10.079622    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377122    6.229636   10.893592    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.045357    5.858430   11.676133    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.776872    5.508062   12.499324    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512047    5.132242   13.333155    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.144443    4.773039   14.158729    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.704279    6.582518   14.976069    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.844400    4.397250   14.971543    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.403516    6.211416   15.809004    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.042543    5.854390   16.635401    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.785623    5.491387   17.540227    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.502421    5.119124   18.258335    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.154037    4.754979   19.041751    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.950815    6.968829   19.076907    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 04:44:08  -123.586238  -1.12
iter:   2 04:44:50  -160.288148  -1.02  -1.68
iter:   3 04:45:32  -116.345582  -1.53  -1.36
iter:   4 04:46:13  -113.034509  -2.08  -1.91
iter:   5 04:46:55  -112.603243  -2.51  -2.10
iter:   6 04:47:37  -111.614299  -3.14  -2.12
iter:   7 04:48:18  -111.405528  -2.64  -2.41
iter:   8 04:48:59  -111.351148c -3.80  -2.57
iter:   9 04:49:41  -111.321876c -3.55  -2.67
iter:  10 04:50:22  -111.318079c -4.05  -2.83
iter:  11 04:51:03  -111.315754c -4.49  -2.90
iter:  12 04:51:45  -111.308723c -4.42  -2.96
iter:  13 04:52:26  -111.308337c -4.59  -3.15
iter:  14 04:53:29  -111.308727c -4.80  -3.27
iter:  15 04:54:30  -111.310273c -5.10  -3.39
iter:  16 04:55:22  -111.308441c -5.18  -3.33
iter:  17 04:56:05  -111.307709c -5.31  -3.49
iter:  18 04:57:00  -111.307614c -5.57  -3.63
iter:  19 04:57:48  -111.307326c -5.88  -3.65
iter:  20 04:58:38  -111.307057c -5.89  -3.78
iter:  21 04:59:21  -111.307356c -6.31  -3.91
iter:  22 05:00:03  -111.306905c -6.33  -3.80
iter:  23 05:00:47  -111.306907c -6.58  -3.98
iter:  24 05:01:30  -111.307018c -6.44  -4.09c
iter:  25 05:02:13  -111.307016c -6.56  -4.08c
iter:  26 05:02:58  -111.307066c -6.83  -4.32c
iter:  27 05:03:42  -111.307010c -6.89  -4.32c
iter:  28 05:04:25  -111.307076c -6.93  -4.20c
iter:  29 05:05:07  -111.307026c -7.12  -4.37c
iter:  30 05:05:48  -111.307016c -7.48c -4.59c

Converged after 30 iterations.

Dipole moment: (0.035061, -0.812325, 0.052446) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -181.249825
Potential:      +21.268852
External:        +0.000000
XC:             +52.351064
Entropy (-ST):   -2.078277
Local:           -2.637969
--------------------------
Free energy:   -112.346154
Extrapolated:  -111.307016

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39214    1.43453
  0   288     -0.35500    1.27268
  0   289     -0.34217    1.21232
  0   290     -0.31450    1.07713

  1   287     -0.37722    1.37209
  1   288     -0.36282    1.30848
  1   289     -0.33617    1.18353
  1   290     -0.31700    1.08954


Fermi level: -0.29905

No gap

Forces in eV/Ang:
  0 Pd    0.12813    0.06083    0.21299
  1 Pd    0.03519   -0.03763    0.08858
  2 Pd    0.08594    0.05194   -0.11783
  3 Pd    0.06085    0.00066   -0.08752
  4 Pd   -0.08022   -0.00608   -0.18347
  5 Pd   -0.00535   -0.01653   -0.22068
  6 Pd   -0.02586    0.06907   -0.04464
  7 Pd   -0.12168    0.00458    0.10733
  8 Au   -0.06503   -0.01374    0.04536
  9 Pd    0.00441    0.10310    0.03964
 10 Pd   -0.06104    0.01570   -0.09191
 11 Pd   -0.08864    0.05806   -0.08980
 12 Au    0.07057   -0.14745    0.04618
 13 Au    0.11298    0.01399    0.02022
 14 Au   -0.05409    0.13153   -0.10465
 15 Pd   -0.05942    0.02774    0.00112
 16 Pd    0.12847   -0.02107    0.02035
 17 Pd    0.06380   -0.04067   -0.04796
 18 Pd    0.17642   -0.02663    0.09541
 19 Pd    0.06153   -0.01364    0.23814
 20 Pd    0.02883   -0.03066    0.15420
 21 Pd    0.04261   -0.01418    0.14714
 22 Pd   -0.08173    0.05338    0.00063
 23 Pd   -0.06039    0.06749   -0.04322
 24 Au    0.02285   -0.07609   -0.16052
 25 Pd    0.06282   -0.05802   -0.07102
 26 Pd    0.00694    0.00143   -0.09706
 27 Pd   -0.13277   -0.10406   -0.18442
 28 Pd   -0.09535   -0.01010   -0.04668
 29 Pd    0.04632   -0.03053   -0.07299
 30 Pd   -0.08630    0.00011   -0.07836
 31 Au   -0.16223   -0.00944    0.10594
 32 Au    0.11138    0.00713    0.10438
 33 Pd    0.08296   -0.05045    0.03379
 34 Pd    0.13329   -0.02278   -0.01695
 35 Au    0.05915   -0.00324    0.30871
 36 Pd    0.04650    0.00429    0.05209
 37 Pd   -0.14045   -0.01046   -0.11452
 38 Au   -0.25144    0.06914    0.02092

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.318635    0.025178   10.159317    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079602    2.180713   10.129310    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.626034    4.047014   10.874004    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798827    1.817775   10.878433    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264786    3.661943   11.661469    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493078    1.456007   11.644066    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.930737    3.297329   12.485056    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151396    1.104956   12.490320    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.716934    2.919878   13.309145    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901308    0.714807   13.301704    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372268    2.584604   14.153566    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580626    0.344659   14.147258    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.040042    2.209697   14.973819    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.234970    0.010192   14.967129    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.830204    1.826625   15.836742    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.634877    4.028129   15.820184    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507325    1.471745   16.639508    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281473    3.665881   16.636690    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195657    1.145242   17.510245    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.959264    3.290043   17.541628    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924282    0.741029   18.309427    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706633    2.913102   18.290389    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559886    0.375615   19.066044    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373436    2.587986   19.041723    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.862210    4.380208   10.016332    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676054    6.600642   10.073501    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376953    6.230058   10.883503    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024694    5.845881   11.649148    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767882    5.509268   12.488834    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.522472    5.129333   13.322407    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.128433    4.774981   14.148563    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.693293    6.579157   14.986618    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.852441    4.398221   14.981061    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.417009    6.202475   15.813887    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.051766    5.850373   16.635834    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.795945    5.490237   17.594013    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.511053    5.117725   18.263738    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.133644    4.752312   19.021364    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.918100    6.978208   19.078623    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 05:06:48  -113.770838  -1.85
iter:   2 05:07:28  -116.170924  -1.84  -2.00
iter:   3 05:08:08  -115.092841  -2.17  -1.93
iter:   4 05:08:49  -111.532338  -2.92  -1.97
iter:   5 05:09:28  -111.441793  -3.32  -2.71
iter:   6 05:10:09  -111.424467c -3.96  -2.79
iter:   7 05:10:49  -111.418805c -4.26  -2.91
iter:   8 05:11:29  -111.410383c -4.27  -2.98
iter:   9 05:12:09  -111.405928c -4.73  -3.11
iter:  10 05:12:50  -111.405061c -5.12  -3.26
iter:  11 05:13:30  -111.403919c -4.97  -3.34
iter:  12 05:14:11  -111.403472c -5.27  -3.52
iter:  13 05:14:51  -111.403797c -5.51  -3.63
iter:  14 05:15:31  -111.403330c -5.94  -3.72
iter:  15 05:16:11  -111.403332c -5.85  -3.79
iter:  16 05:16:52  -111.403299c -5.85  -3.90
iter:  17 05:17:32  -111.403256c -6.33  -4.02c
iter:  18 05:18:13  -111.403186c -6.68  -4.06c
iter:  19 05:18:52  -111.402998c -6.29  -4.19c
iter:  20 05:19:34  -111.403104c -7.13  -4.38c
iter:  21 05:20:13  -111.403026c -7.09  -4.34c
iter:  22 05:20:54  -111.403054c -7.29  -4.51c
iter:  23 05:21:34  -111.403101c -7.30  -4.64c
iter:  24 05:22:14  -111.403113c -7.78c -4.67c

Converged after 24 iterations.

Dipole moment: (-0.099848, -1.788330, 0.169417) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -185.518816
Potential:      +24.763841
External:        +0.000000
XC:             +52.998686
Entropy (-ST):   -2.067275
Local:           -2.613187
--------------------------
Free energy:   -112.436750
Extrapolated:  -111.403113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40213    1.43247
  0   288     -0.36322    1.26215
  0   289     -0.35210    1.20961
  0   290     -0.32623    1.08324

  1   287     -0.38993    1.38160
  1   288     -0.37271    1.30574
  1   289     -0.34329    1.16717
  1   290     -0.32672    1.08567


Fermi level: -0.30954

No gap

Forces in eV/Ang:
  0 Pd    0.09635   -0.01283   -0.00099
  1 Pd    0.05070   -0.02366   -0.00919
  2 Pd   -0.03423    0.00303   -0.08540
  3 Pd    0.05687    0.03523   -0.06405
  4 Pd   -0.04140   -0.03983   -0.13783
  5 Pd   -0.07655    0.03542   -0.11764
  6 Pd    0.01373    0.07069    0.05669
  7 Pd   -0.03294    0.02087    0.19708
  8 Au   -0.05057    0.06483   -0.06214
  9 Pd   -0.06125    0.04237    0.03589
 10 Pd   -0.01983   -0.03941   -0.06019
 11 Pd    0.01794    0.06214   -0.04269
 12 Au    0.08551    0.02179    0.04096
 13 Au   -0.00514   -0.07000   -0.01624
 14 Au   -0.04314   -0.01625    0.06358
 15 Pd   -0.05247    0.03165    0.03327
 16 Pd    0.03270   -0.02871   -0.03994
 17 Pd    0.08095   -0.07916   -0.12703
 18 Pd    0.11954   -0.06754    0.08202
 19 Pd    0.10418    0.00090    0.11443
 20 Pd    0.01782   -0.02498    0.03641
 21 Pd   -0.00200   -0.00772    0.06143
 22 Pd   -0.03306    0.03276    0.01826
 23 Pd   -0.02992    0.01662    0.02669
 24 Au    0.06219   -0.05885   -0.09115
 25 Pd    0.05308   -0.05205   -0.03063
 26 Pd   -0.01595    0.03211   -0.11749
 27 Pd   -0.05708   -0.07286   -0.04540
 28 Pd   -0.05822   -0.02997   -0.03439
 29 Pd   -0.11906    0.03231   -0.02866
 30 Pd    0.10343   -0.04240   -0.04873
 31 Au    0.00876   -0.00545    0.10597
 32 Au   -0.01763   -0.00740    0.09249
 33 Pd   -0.03532    0.06933   -0.02565
 34 Pd    0.16967   -0.01493   -0.04037
 35 Au   -0.00408    0.01314    0.18342
 36 Pd   -0.02209    0.02383    0.03694
 37 Pd   -0.06024    0.02729    0.00415
 38 Au   -0.19867    0.05535    0.03077

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.349463    0.031443   10.189074    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090922    2.171130   10.145126    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.632849    4.053725   10.850859    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812683    1.820671   10.861303    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250717    3.654599   11.619474    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481778    1.459087   11.599872    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.922884    3.312552   12.483376    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134381    1.109939   12.520728    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.711102    2.927674   13.293018    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892595    0.723077   13.300108    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363808    2.583094   14.136487    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577830    0.353221   14.131852    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.050382    2.208611   14.980663    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.229990    0.001354   14.961676    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.828458    1.829213   15.849429    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.633434    4.034372   15.829394    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523950    1.467259   16.637420    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298549    3.651106   16.616062    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.228328    1.142590   17.543381    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976997    3.287954   17.593953    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.934968    0.737135   18.333472    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711978    2.907262   18.314167    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544408    0.385711   19.066014    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363570    2.599127   19.035707    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.872211    4.363126    9.981833    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690591    6.590382   10.065864    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.373482    6.235894   10.858052    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.997886    5.825126   11.619926    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753714    5.506721   12.472615    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512928    5.133287   13.308959    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.131032    4.770517   14.132987    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.693115    6.574440   15.010038    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.851296    4.397719   15.000948    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.422664    6.206048   15.813468    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.081802    5.844269   16.631054    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.804465    5.491137   17.672660    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.515294    5.119457   18.273009    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.107305    4.754107   19.003687    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.860902    6.994576   19.084398    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 05:23:14  -114.870794  -1.62
iter:   2 05:23:55  -116.361264  -1.74  -1.93
iter:   3 05:24:40  -116.543093  -2.05  -1.93
iter:   4 05:25:21  -111.665594  -2.81  -1.91
iter:   5 05:26:02  -111.528838  -3.25  -2.60
iter:   6 05:26:42  -111.529946c -3.76  -2.73
iter:   7 05:27:23  -111.511950c -4.10  -2.74
iter:   8 05:28:05  -111.492848c -4.07  -2.85
iter:   9 05:28:47  -111.484659c -4.37  -2.99
iter:  10 05:29:30  -111.483233c -4.90  -3.15
iter:  11 05:30:12  -111.481816c -4.86  -3.22
iter:  12 05:30:54  -111.480767c -4.94  -3.41
iter:  13 05:31:36  -111.481352c -5.37  -3.54
iter:  14 05:32:19  -111.480374c -5.64  -3.59
iter:  15 05:33:01  -111.480337c -5.57  -3.70
iter:  16 05:33:42  -111.480246c -5.69  -3.80
iter:  17 05:34:23  -111.480056c -6.08  -3.93
iter:  18 05:35:05  -111.480032c -6.44  -3.98
iter:  19 05:35:46  -111.479854c -6.29  -4.09c
iter:  20 05:36:27  -111.480012c -6.82  -4.23c
iter:  21 05:37:08  -111.479893c -6.85  -4.14c
iter:  22 05:37:50  -111.479921c -7.09  -4.44c
iter:  23 05:38:31  -111.479969c -7.20  -4.58c
iter:  24 05:39:13  -111.479951c -7.67c -4.66c

Converged after 24 iterations.

Dipole moment: (-0.634867, -2.286119, 0.230736) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -191.657297
Potential:      +29.797320
External:        +0.000000
XC:             +54.018080
Entropy (-ST):   -2.045088
Local:           -2.615509
--------------------------
Free energy:   -112.502495
Extrapolated:  -111.479951

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42145    1.44594
  0   288     -0.37954    1.26371
  0   289     -0.36812    1.20981
  0   290     -0.34510    1.09758

  1   287     -0.40838    1.39208
  1   288     -0.38939    1.30887
  1   289     -0.35462    1.14445
  1   290     -0.34254    1.08485


Fermi level: -0.32553

No gap

Forces in eV/Ang:
  0 Pd    0.05077   -0.05638   -0.10133
  1 Pd    0.05958   -0.02688   -0.01862
  2 Pd   -0.09048   -0.02019   -0.06264
  3 Pd   -0.02246    0.02587   -0.02313
  4 Pd   -0.01579   -0.04133   -0.02185
  5 Pd   -0.02647    0.01871   -0.00416
  6 Pd    0.04752    0.00490    0.03478
  7 Pd    0.02941    0.02586    0.06817
  8 Au   -0.05889    0.05180    0.01342
  9 Pd   -0.04163    0.01220    0.02045
 10 Pd   -0.00345   -0.00046   -0.02530
 11 Pd    0.00081    0.02562   -0.03862
 12 Au    0.03747   -0.02271    0.07835
 13 Au    0.04294   -0.04352    0.00771
 14 Au    0.02824   -0.02059    0.03956
 15 Pd   -0.03308   -0.02809    0.03306
 16 Pd   -0.02063   -0.01361   -0.03991
 17 Pd    0.02477   -0.00506   -0.05825
 18 Pd    0.00966   -0.05398    0.01111
 19 Pd    0.06139    0.02817    0.00992
 20 Pd   -0.02641   -0.02406   -0.00448
 21 Pd   -0.01194    0.02625   -0.01681
 22 Pd    0.01003   -0.02549   -0.01567
 23 Pd    0.01881   -0.00667    0.00864
 24 Au    0.04495   -0.01249    0.00676
 25 Pd    0.00983    0.01153    0.02189
 26 Pd   -0.03018    0.03594   -0.05104
 27 Pd    0.03654    0.00919    0.01284
 28 Pd   -0.03882    0.00089    0.01595
 29 Pd   -0.06647    0.05434   -0.00800
 30 Pd    0.01343   -0.02253   -0.04447
 31 Au   -0.02511   -0.00764    0.02980
 32 Au    0.07198   -0.01787    0.04955
 33 Pd    0.02670    0.01095   -0.04497
 34 Pd    0.03332    0.00640    0.01817
 35 Au   -0.06953    0.04293    0.04806
 36 Pd   -0.04036    0.00639   -0.03103
 37 Pd    0.03162    0.03459    0.02962
 38 Au   -0.06692    0.01566    0.04776

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.362457    0.027041   10.186376    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100166    2.165568   10.148162    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.625170    4.053349   10.838489    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812660    1.823650   10.854979    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245565    3.648510   11.607665    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477351    1.461223   11.588868    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925760    3.315861   12.485315    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133464    1.113988   12.532693    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.703574    2.934396   13.291585    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886697    0.726021   13.301097    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361270    2.583762   14.129795    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576390    0.357218   14.123553    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.055689    2.204642   14.991104    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.233988   -0.004536   14.961442    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.832511    1.828223   15.856061    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.630438    4.032013   15.835242    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525826    1.465045   16.633167    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304517    3.648212   16.606340    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.236321    1.137197   17.552661    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986903    3.290665   17.608279    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.934589    0.733714   18.339516    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712311    2.908840   18.317891    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.541694    0.384863   19.063575    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363586    2.601373   19.034041    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.878924    4.357967    9.974451    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694793    6.590054   10.066942    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369250    6.241087   10.847354    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.995510    5.821821   11.613513    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746219    5.506910   12.470487    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.505548    5.140064   13.304576    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.130261    4.767671   14.124127    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.689495    6.572210   15.017901    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.860346    4.395636   15.010504    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.428809    6.206344   15.808720    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090295    5.843565   16.632938    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.798906    5.496207   17.697777    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.512452    5.120067   18.271113    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.104559    4.758017   19.001511    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.840651    6.999990   19.091073    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 05:40:14  -111.877318  -2.57
iter:   2 05:40:57  -111.976483  -2.71  -2.41
iter:   3 05:41:39  -112.455447  -3.04  -2.43
iter:   4 05:42:20  -111.507987  -3.54  -2.20
iter:   5 05:43:01  -111.501392  -4.53  -3.09
iter:   6 05:43:42  -111.498105c -4.67  -3.22
iter:   7 05:44:23  -111.496677c -4.93  -3.37
iter:   8 05:45:05  -111.496410c -5.40  -3.51
iter:   9 05:45:46  -111.496174c -5.43  -3.60
iter:  10 05:46:29  -111.496456c -5.66  -3.69
iter:  11 05:47:11  -111.495694c -5.96  -3.57
iter:  12 05:47:54  -111.495509c -6.39  -3.96
iter:  13 05:48:36  -111.495526c -6.16  -4.02c
iter:  14 05:49:19  -111.495456c -6.50  -4.23c
iter:  15 05:50:01  -111.495414c -6.73  -4.32c
iter:  16 05:50:44  -111.495380c -7.04  -4.42c
iter:  17 05:51:26  -111.495302c -7.17  -4.41c
iter:  18 05:52:08  -111.495326c -7.62c -4.42c

Converged after 18 iterations.

Dipole moment: (-0.050985, -2.041298, 0.202442) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -193.424038
Potential:      +31.227578
External:        +0.000000
XC:             +54.322673
Entropy (-ST):   -2.038728
Local:           -2.602175
--------------------------
Free energy:   -112.514690
Extrapolated:  -111.495326

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42814    1.45345
  0   288     -0.38448    1.26428
  0   289     -0.37413    1.21554
  0   290     -0.35041    1.10003

  1   287     -0.41368    1.39417
  1   288     -0.39420    1.30888
  1   289     -0.35885    1.14162
  1   290     -0.34710    1.08364


Fermi level: -0.33034

No gap

Forces in eV/Ang:
  0 Pd    0.02082   -0.02911   -0.05085
  1 Pd    0.02722   -0.01571   -0.01037
  2 Pd   -0.04174   -0.01523   -0.01027
  3 Pd   -0.01459    0.00431    0.00598
  4 Pd   -0.00812   -0.00301    0.00325
  5 Pd    0.00700   -0.00217    0.02029
  6 Pd    0.00734   -0.00934    0.03245
  7 Pd    0.01373    0.01461   -0.03044
  8 Au   -0.00429    0.01461    0.00437
  9 Pd   -0.01091    0.00799    0.02397
 10 Pd   -0.00345    0.00475   -0.00198
 11 Pd    0.01584    0.01099   -0.03005
 12 Au    0.02596    0.01483    0.04798
 13 Au   -0.01333   -0.02214    0.01958
 14 Au    0.00748   -0.05095    0.01668
 15 Pd    0.01235   -0.00334    0.01055
 16 Pd    0.01064   -0.00722   -0.02431
 17 Pd    0.00121    0.01056    0.00954
 18 Pd   -0.03781   -0.00516    0.00066
 19 Pd    0.00340    0.00897   -0.01813
 20 Pd   -0.01319   -0.00892   -0.01844
 21 Pd    0.00026    0.01327   -0.00853
 22 Pd   -0.01190   -0.01253   -0.03292
 23 Pd    0.02420    0.00334   -0.02047
 24 Au    0.01100    0.01024    0.01852
 25 Pd   -0.01065    0.01747    0.02721
 26 Pd   -0.00840    0.00195   -0.00893
 27 Pd    0.03431    0.02991    0.00576
 28 Pd   -0.00898    0.01176    0.01235
 29 Pd   -0.03544    0.02133   -0.01641
 30 Pd    0.02668   -0.01810   -0.02334
 31 Au    0.02719   -0.00724    0.02275
 32 Au    0.00174   -0.02305    0.03715
 33 Pd    0.00277   -0.01498   -0.03876
 34 Pd   -0.00410   -0.00063   -0.00390
 35 Au   -0.05223    0.03410    0.01674
 36 Pd   -0.01347   -0.00661   -0.03905
 37 Pd    0.02072    0.00115    0.01581
 38 Au   -0.00866    0.01840    0.05793

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.368379    0.022384   10.179622    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.105912    2.162184   10.147648    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.618192    4.051425   10.833945    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810835    1.824906   10.854060    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243097    3.646752   11.605059    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477356    1.461322   11.588521    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927494    3.315560   12.489840    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134692    1.116782   12.531760    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.700869    2.937709   13.292460    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884037    0.728247   13.304790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.360035    2.584623   14.127732    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577638    0.359826   14.117456    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.060615    2.204730   15.000011    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.234083   -0.008598   14.964180    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.834112    1.822118   15.858903    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.630897    4.031049   15.837823    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.528040    1.463524   16.629114    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306157    3.648925   16.605311    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.233722    1.135024   17.554775    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989786    3.292461   17.609584    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.932690    0.731609   18.338934    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712537    2.911009   18.318028    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.539374    0.383129   19.058753    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366581    2.602481   19.030926    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.881931    4.357961    9.974897    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694494    6.592087   10.070453    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367252    6.242493   10.843539    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.999223    5.824722   11.612309    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742952    5.508443   12.471689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499554    5.144217   13.301270    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.133062    4.764701   14.118831    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.691129    6.570798   15.022911    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.863484    4.392194   15.017862    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.430971    6.204158   15.802733    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092060    5.843322   16.632864    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.790914    5.501829   17.706013    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.510154    5.119372   18.265713    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.106357    4.759040   19.002821    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.834366    7.003736   19.100208    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 05:53:10  -111.539137  -3.20
iter:   2 05:53:52  -111.870384  -3.52  -2.91
iter:   3 05:54:34  -111.534331  -3.77  -2.40
iter:   4 05:55:15  -111.503441  -4.66  -2.93
iter:   5 05:55:57  -111.501946c -5.31  -3.47
iter:   6 05:56:38  -111.501299c -5.18  -3.56
iter:   7 05:57:19  -111.501009c -5.55  -3.74
iter:   8 05:58:01  -111.501018c -5.99  -3.86
iter:   9 05:58:42  -111.501160c -5.97  -4.00
iter:  10 05:59:23  -111.501036c -6.32  -3.85
iter:  11 06:00:04  -111.500961c -6.67  -4.08c
iter:  12 06:00:46  -111.500877c -6.85  -4.28c
iter:  13 06:01:31  -111.500915c -6.84  -4.40c
iter:  14 06:02:19  -111.500861c -7.13  -4.54c
iter:  15 06:03:03  -111.500868c -7.43c -4.60c

Converged after 15 iterations.

Dipole moment: (0.321857, -1.828534, 0.178376) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -193.906591
Potential:      +31.628396
External:        +0.000000
XC:             +54.393412
Entropy (-ST):   -2.037756
Local:           -2.597207
--------------------------
Free energy:   -112.519746
Extrapolated:  -111.500868

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42985    1.45697
  0   288     -0.38507    1.26327
  0   289     -0.37577    1.21947
  0   290     -0.35136    1.10069

  1   287     -0.41392    1.39173
  1   288     -0.39449    1.30654
  1   289     -0.36034    1.14492
  1   290     -0.34789    1.08350


Fermi level: -0.33115

No gap

Forces in eV/Ang:
  0 Pd   -0.00020   -0.00688   -0.01828
  1 Pd    0.00789    0.00904   -0.00535
  2 Pd    0.00041   -0.00510    0.00604
  3 Pd    0.00388   -0.00589    0.01584
  4 Pd    0.00247    0.02029   -0.00130
  5 Pd    0.00891   -0.00591    0.00157
  6 Pd   -0.01122   -0.00271   -0.00060
  7 Pd   -0.00366    0.00755   -0.01277
  8 Au    0.01042   -0.00078    0.00061
  9 Pd    0.00488    0.00187    0.00760
 10 Pd    0.02163    0.00557    0.00612
 11 Pd    0.00936   -0.01126   -0.01358
 12 Au   -0.02460   -0.00540    0.00604
 13 Au    0.00418    0.00824   -0.00856
 14 Au    0.02695   -0.02181    0.00631
 15 Pd    0.00680   -0.00955   -0.00759
 16 Pd   -0.00168    0.00537   -0.00851
 17 Pd    0.00088    0.01204    0.00687
 18 Pd   -0.02271    0.00723    0.00726
 19 Pd   -0.01432   -0.01109   -0.00642
 20 Pd   -0.00735    0.00417   -0.00811
 21 Pd    0.00017    0.00443   -0.01070
 22 Pd    0.00255   -0.00368   -0.03238
 23 Pd    0.00558   -0.00189   -0.01608
 24 Au   -0.01086    0.00452    0.01156
 25 Pd   -0.00241    0.00080    0.01771
 26 Pd   -0.00002   -0.01243    0.00213
 27 Pd    0.01093    0.01070   -0.00727
 28 Pd   -0.00152    0.01009    0.01803
 29 Pd    0.00863   -0.00155   -0.01483
 30 Pd   -0.00333   -0.00696   -0.01188
 31 Au    0.00053   -0.02009    0.01077
 32 Au    0.00263   -0.00266    0.01834
 33 Pd    0.01349   -0.02115   -0.03210
 34 Pd   -0.01912    0.00231    0.01574
 35 Au   -0.01722    0.01114    0.01484
 36 Pd   -0.00485   -0.00109   -0.02142
 37 Pd    0.00746    0.00189   -0.00019
 38 Au   -0.00705    0.02035    0.03872

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.158    15.157   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     75.331    75.331   1.2% |
Hamiltonian:                                12.298     0.055   0.0% |
 Atomic:                                     2.997     1.906   0.0% |
  XC Correction:                             1.091     1.091   0.0% |
 Calculate atomic Hamiltonians:              5.149     5.149   0.1% |
 Communicate:                                0.046     0.046   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.037     0.037   0.0% |
 XC 3D grid:                                 4.015     4.015   0.1% |
LCAO initialization:                        55.295     0.486   0.0% |
 LCAO eigensolver:                           5.107     0.002   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.324     0.324   0.0% |
  Orbital Layouts:                           0.292     0.292   0.0% |
  Potential matrix:                          4.417     4.417   0.1% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                              48.404    48.404   0.8% |
 Set positions (LCAO WFS):                   1.298     0.343   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.611     0.611   0.0% |
  ST tci:                                    0.264     0.264   0.0% |
  mktci:                                     0.077     0.077   0.0% |
PWDescriptor:                                0.686     0.686   0.0% |
Redistribute:                                0.044     0.044   0.0% |
SCF-cycle:                                5946.279   268.073   4.4% |-|
 Davidson:                                4946.156  1020.546  16.6% |------|
  Apply H:                                 484.979   476.004   7.8% |--|
   HMM T:                                    8.975     8.975   0.1% |
  Subspace diag:                           851.613     0.036   0.0% |
   calc_h_matrix:                          613.989   138.288   2.3% ||
    Apply H:                               475.701   466.469   7.6% |--|
     HMM T:                                  9.232     9.232   0.2% |
   diagonalize:                             16.602    16.602   0.3% |
   rotate_psi:                             220.987   220.987   3.6% ||
  calc. matrices:                         1799.692   847.816  13.8% |-----|
   Apply H:                                951.876   933.887  15.2% |-----|
    HMM T:                                  17.990    17.990   0.3% |
  diagonalize:                             370.598   370.598   6.0% |-|
  rotate_psi:                              418.727   418.727   6.8% |--|
 Density:                                  419.193     0.007   0.0% |
  Atomic density matrices:                   2.244     2.244   0.0% |
  Mix:                                     158.092   158.092   2.6% ||
  Multipole moments:                         0.115     0.115   0.0% |
  Pseudo density:                          258.736   258.729   4.2% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              294.609     1.526   0.0% |
  Atomic:                                   67.177    41.836   0.7% |
   XC Correction:                           25.341    25.341   0.4% |
  Calculate atomic Hamiltonians:           125.136   125.136   2.0% ||
  Communicate:                               1.995     1.995   0.0% |
  Poisson:                                   0.868     0.868   0.0% |
  XC 3D grid:                               97.907    97.907   1.6% ||
 Orthonormalize:                            18.248     0.002   0.0% |
  calc_s_matrix:                             2.866     2.866   0.0% |
  inverse-cholesky:                          0.265     0.265   0.0% |
  projections:                              10.252    10.252   0.2% |
  rotate_psi_s:                              4.862     4.862   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.546    32.546   0.5% |
-------------------------------------------------------------------
Total:                                              6137.638 100.0%

Memory usage: 927.52 MiB
Date: Mon Mar 27 06:03:16 2023
