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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 06:17:30 2023
Arch:   x86_64
Pid:    87087
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: -8387214.729386

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: 177.98 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 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: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Au      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Au                   
             Pd     Au             Au          
              Pd      Pd    PAu                
        Pd             Pd             Pd       
                APd    Pd       Au             
           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 Au     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 Pd     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 Au     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     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 Pd     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 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    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 06:19:23  -144.624796
iter:   2 06:20:03  -139.108953  -1.30  -1.21
iter:   3 06:20:45  -146.362824  -1.52  -1.25
iter:   4 06:21:25  -130.384152  -1.50  -1.22
iter:   5 06:22:05  -124.683241  -0.67  -1.32
iter:   6 06:22:41  -118.935970  -1.42  -1.60
iter:   7 06:23:22  -114.759972  -2.01  -1.79
iter:   8 06:24:04  -112.945936  -2.06  -1.83
iter:   9 06:24:45  -114.535895  -2.25  -1.93
iter:  10 06:25:27  -112.232391  -2.32  -1.93
iter:  11 06:26:08  -112.122727  -3.14  -2.11
iter:  12 06:26:50  -112.041482c -2.70  -2.14
iter:  13 06:27:30  -112.005675c -3.18  -2.25
iter:  14 06:28:12  -112.002758c -3.33  -2.25
iter:  15 06:28:53  -111.795139c -3.15  -2.30
iter:  16 06:29:34  -111.697456  -3.13  -2.44
iter:  17 06:30:15  -111.677110c -4.09  -2.66
iter:  18 06:30:56  -111.664752c -3.92  -2.76
iter:  19 06:31:38  -111.689543c -4.23  -2.91
iter:  20 06:32:18  -111.656356c -4.08  -2.78
iter:  21 06:33:00  -111.656300c -4.80  -3.19
iter:  22 06:33:41  -111.656254c -4.97  -3.29
iter:  23 06:34:22  -111.655811c -5.21  -3.39
iter:  24 06:35:02  -111.655424c -5.46  -3.52
iter:  25 06:35:44  -111.655347c -5.45  -3.66
iter:  26 06:36:28  -111.654885c -6.01  -3.46
iter:  27 06:37:09  -111.654653c -6.48  -3.83
iter:  28 06:37:50  -111.654359c -6.17  -3.97
iter:  29 06:38:32  -111.654403c -6.62  -4.06c
iter:  30 06:39:13  -111.654438c -7.02  -4.21c
iter:  31 06:39:56  -111.654500c -7.05  -4.33c
iter:  32 06:40:39  -111.654690c -6.92  -4.47c
iter:  33 06:41:19  -111.654513c -7.58c -4.50c

Converged after 33 iterations.

Dipole moment: (2.155744, 0.114968, 0.003770) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -179.693897
Potential:      +15.928115
External:        +0.000000
XC:             +55.991424
Entropy (-ST):   -2.145688
Local:           -2.807311
--------------------------
Free energy:   -112.727357
Extrapolated:  -111.654513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38465    1.44397
  0   291     -0.37425    1.40131
  0   292     -0.31798    1.14286
  0   293     -0.27913    0.94961

  1   290     -0.35399    1.31303
  1   291     -0.32678    1.18564
  1   292     -0.31231    1.11497
  1   293     -0.27239    0.91610


Fermi level: -0.28921

No gap

Forces in eV/Ang:
  0 Pd    0.18846    0.14355    0.53893
  1 Pd   -0.02951   -0.17049    0.28925
  2 Au    0.51581   -0.19756   -0.51374
  3 Pd    0.06013   -0.26417    0.01433
  4 Pd   -0.07889    0.02803   -0.39174
  5 Pd   -0.03472   -0.19710   -0.32242
  6 Au   -0.24404   -0.19203   -0.07933
  7 Pd   -0.12924   -0.00841   -0.56071
  8 Pd    0.08067   -0.27949    0.28732
  9 Pd    0.31293   -0.08417   -0.01422
 10 Au   -0.30607    0.24307   -0.07698
 11 Pd   -0.27876   -0.12162   -0.00800
 12 Au    0.29433    0.05109    0.27160
 13 Au   -0.23493   -0.27907    0.21916
 14 Pd    0.12127   -0.01270    0.08416
 15 Pd   -0.14728    0.09647    0.07261
 16 Pd   -0.23772   -0.07450    0.04565
 17 Pd    0.08454    0.22907    0.16822
 18 Pd    0.24538   -0.03597    0.45534
 19 Pd    0.11720    0.08427    0.33186
 20 Pd    0.08545   -0.04817   -0.05125
 21 Pd   -0.19224   -0.02881   -0.14273
 22 Pd   -0.05550   -0.11348   -0.11730
 23 Au    0.07760    0.07447    0.26647
 24 Au   -0.25200   -0.01934   -0.72860
 25 Pd    0.05868    0.24392   -0.09327
 26 Pd    0.06457    0.15336    0.06302
 27 Pd   -0.51023    0.12460   -0.39956
 28 Au    0.20558    0.31720    0.26123
 29 Pd    0.20497    0.18622    0.19738
 30 Pd   -0.16646    0.31083    0.09562
 31 Pd    0.27584   -0.09297    0.24544
 32 Pd    0.16197   -0.02440    0.29784
 33 Pd   -0.04200    0.02135   -0.02171
 34 Pd    0.03023   -0.06986    0.23202
 35 Pd    0.04513    0.00141    0.21804
 36 Pd   -0.06260    0.07486   -0.17069
 37 Pd   -0.01129    0.10297   -0.44018
 38 Pd   -0.21799   -0.18003   -0.58554

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298495    0.014355   10.122907    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071530    2.181163   10.097939    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.638981    4.010299   10.836866    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798580    1.805426   10.889672    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271760    3.666490   11.668290    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481345    1.445765   11.675223    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.947494    3.278115   12.518756    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164141    1.098265   12.470619    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698051    2.903000   13.374647    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.926445    0.724320   13.344493    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.351626    2.588888   14.157443    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.559524    0.354207   14.164340    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.103914    2.203321   15.011525    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.256156   -0.027907   15.006282    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804695    1.830573   15.812007    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572672    4.039702   15.810852    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.461045    1.458025   16.627381    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288103    3.686594   16.639637    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201604    1.095509   17.487575    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983618    3.305745   17.475228    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903696    0.727920   18.256142    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670760    2.928069   18.246994    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581850    0.355020   19.068762    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.389992    2.572028   19.107139    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.844114    4.394490    9.996154    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670014    6.619028   10.059687    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.388689    6.243604   10.894541    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.023458    5.874359   11.667509    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.787288    5.527250   12.552813    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.505313    5.147784   13.365653    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160419    4.793875   14.174703    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.691730    6.585339   15.008909    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885511    4.393984   15.014149    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378033    6.230402   15.801420    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.077504    5.854913   16.646018    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.771243    5.495671   17.463845    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478557    5.136647   18.244197    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.175936    4.773090   19.036473    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.950098    6.943001   19.021938    ( 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 06:42:35  -128.397976  -1.20
iter:   2 06:43:19  -205.017084  -0.72  -1.61
iter:   3 06:44:05  -121.211105  -1.44  -1.22
iter:   4 06:44:49  -113.610227  -1.88  -1.82
iter:   5 06:45:34  -112.465536  -2.51  -2.14
iter:   6 06:46:18  -112.401852  -2.67  -2.32
iter:   7 06:47:02  -112.213273c -3.17  -2.31
iter:   8 06:47:47  -112.082335  -3.61  -2.43
iter:   9 06:48:33  -112.009207c -3.59  -2.57
iter:  10 06:49:17  -111.992726c -3.62  -2.75
iter:  11 06:50:03  -111.990619c -4.38  -2.92
iter:  12 06:50:46  -111.985721c -4.38  -2.98
iter:  13 06:51:32  -111.988658c -4.51  -3.08
iter:  14 06:52:14  -111.984872c -4.74  -3.18
iter:  15 06:52:57  -111.984144c -5.21  -3.31
iter:  16 06:53:42  -111.983845c -4.99  -3.40
iter:  17 06:54:26  -111.983098c -5.35  -3.55
iter:  18 06:55:10  -111.983437c -5.45  -3.66
iter:  19 06:55:55  -111.983060c -5.99  -3.72
iter:  20 06:56:38  -111.983528c -6.06  -3.82
iter:  21 06:57:21  -111.982912c -6.20  -3.79
iter:  22 06:58:07  -111.982617c -6.26  -3.97
iter:  23 06:58:49  -111.982717c -6.79  -4.00c
iter:  24 06:59:33  -111.982644c -6.58  -4.08c
iter:  25 07:00:17  -111.982795c -6.68  -4.18c
iter:  26 07:01:00  -111.982721c -7.00  -4.29c
iter:  27 07:01:44  -111.982888c -6.79  -4.29c
iter:  28 07:02:27  -111.982912c -7.19  -4.35c
iter:  29 07:03:10  -111.982749c -7.23  -4.38c
iter:  30 07:03:55  -111.982790c -7.35  -4.54c
iter:  31 07:04:38  -111.982733c -7.41c -4.66c

Converged after 31 iterations.

Dipole moment: (2.234263, 1.454558, -0.145524) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -187.922580
Potential:      +22.931840
External:        +0.000000
XC:             +56.901148
Entropy (-ST):   -2.147216
Local:           -2.819533
--------------------------
Free energy:   -113.056341
Extrapolated:  -111.982733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40621    1.47298
  0   291     -0.38361    1.38074
  0   292     -0.33642    1.16346
  0   293     -0.29683    0.96702

  1   290     -0.36763    1.31042
  1   291     -0.33739    1.16819
  1   292     -0.31463    1.05596
  1   293     -0.29330    0.94940


Fermi level: -0.30343

No gap

Forces in eV/Ang:
  0 Pd    0.07938    0.06579    0.12648
  1 Pd    0.04205   -0.03588   -0.01785
  2 Au   -0.05262   -0.01419   -0.19871
  3 Pd    0.07519    0.05895   -0.01245
  4 Pd   -0.03997    0.01886   -0.19277
  5 Pd   -0.08317   -0.00249   -0.16711
  6 Au    0.07279    0.22305    0.00814
  7 Pd   -0.14674   -0.00340    0.21339
  8 Pd   -0.07214    0.07053   -0.09690
  9 Pd    0.00654    0.03434    0.03906
 10 Au    0.17021   -0.08520    0.01136
 11 Pd    0.03243    0.03161    0.00835
 12 Au   -0.13837   -0.10041    0.05502
 13 Au    0.01009    0.17633    0.01936
 14 Pd    0.03331   -0.01313    0.07975
 15 Pd   -0.00598    0.02101    0.09671
 16 Pd    0.04686    0.03562    0.05104
 17 Pd   -0.00628   -0.07537   -0.01244
 18 Pd    0.11754    0.07682    0.12855
 19 Pd    0.07240    0.01474    0.26518
 20 Pd    0.06964   -0.00137    0.03541
 21 Pd   -0.01883   -0.01425    0.00152
 22 Pd   -0.08398    0.02414   -0.06524
 23 Au   -0.03768    0.06774    0.09192
 24 Au    0.02168   -0.04561   -0.10687
 25 Pd    0.09281   -0.09035   -0.00046
 26 Pd   -0.05726    0.01725   -0.05382
 27 Pd   -0.08540   -0.10890   -0.10199
 28 Au   -0.00754   -0.15959   -0.14697
 29 Pd   -0.01673   -0.03296   -0.05361
 30 Pd   -0.01307   -0.05984    0.01830
 31 Pd    0.02333    0.04670    0.14586
 32 Pd    0.03601   -0.02489    0.06938
 33 Pd    0.02857   -0.00078    0.04946
 34 Pd    0.05405   -0.01417   -0.04752
 35 Pd    0.05255   -0.00591    0.19953
 36 Pd   -0.07694   -0.00857   -0.05939
 37 Pd   -0.04789    0.02875   -0.13731
 38 Pd   -0.14732   -0.11629   -0.24755

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310308    0.023933   10.145736    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075615    2.174390   10.100852    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.641910    4.005436   10.806589    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807781    1.807412   10.888556    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266080    3.669015   11.640709    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471700    1.442184   11.651602    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951326    3.299191   12.518311    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145983    1.097753   12.484452    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691546    2.905991   13.368914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.932412    0.726648   13.348510    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.365030    2.583687   14.157388    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.558377    0.355609   14.165115    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.093782    2.193240   15.022081    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.253310   -0.013383   15.012071    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.810361    1.828929   15.822109    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569547    4.043611   15.822607    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.462158    1.460654   16.633708    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288839    3.682229   16.641108    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218530    1.103274   17.509228    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993474    3.308766   17.509692    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912717    0.726962   18.259139    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665480    2.926032   18.244762    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571768    0.355745   19.059684    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.387190    2.580659   19.121629    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.842244    4.389196    9.972275    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681112    6.613281   10.058071    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383535    6.248059   10.889736    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005585    5.864587   11.649687    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.789920    5.515189   12.541187    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506932    5.147320   13.363127    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.156199    4.792576   14.178302    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.698905    6.588865   15.028922    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.892154    4.390862   15.026710    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380440    6.230676   15.806445    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083901    5.852196   16.644737    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777725    5.495051   17.489246    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469122    5.136970   18.234860    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.170529    4.777951   19.014121    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.930387    6.927309   18.985134    ( 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 07:05:43  -116.073294  -1.95
iter:   2 07:06:26  -147.672646  -1.33  -1.91
iter:   3 07:07:09  -115.027449  -1.92  -1.47
iter:   4 07:07:53  -112.316666  -2.41  -2.09
iter:   5 07:08:37  -112.128187  -3.21  -2.56
iter:   6 07:09:19  -112.076585c -3.45  -2.75
iter:   7 07:10:04  -112.091883c -4.27  -2.97
iter:   8 07:10:47  -112.067865c -4.68  -2.84
iter:   9 07:11:31  -112.063248c -4.36  -3.07
iter:  10 07:12:16  -112.061799c -4.86  -3.24
iter:  11 07:12:57  -112.060146c -5.30  -3.33
iter:  12 07:13:42  -112.059391c -5.20  -3.43
iter:  13 07:14:25  -112.058983c -5.24  -3.61
iter:  14 07:15:09  -112.060931c -5.67  -3.61
iter:  15 07:15:52  -112.058829c -5.96  -3.63
iter:  16 07:16:36  -112.058808c -5.80  -3.78
iter:  17 07:17:18  -112.058730c -6.31  -4.04c
iter:  18 07:18:01  -112.058796c -6.41  -4.18c
iter:  19 07:18:42  -112.058557c -6.61  -4.22c
iter:  20 07:19:26  -112.058692c -7.10  -4.43c
iter:  21 07:20:10  -112.058519c -7.11  -4.45c
iter:  22 07:20:51  -112.058594c -7.52c -4.45c

Converged after 22 iterations.

Dipole moment: (1.639894, 1.152929, -0.108616) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -190.090393
Potential:      +24.651666
External:        +0.000000
XC:             +57.262182
Entropy (-ST):   -2.136949
Local:           -2.813575
--------------------------
Free energy:   -113.127069
Extrapolated:  -112.058594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41736    1.47946
  0   291     -0.39150    1.37393
  0   292     -0.34795    1.17347
  0   293     -0.30776    0.97430

  1   290     -0.37804    1.31465
  1   291     -0.34459    1.15715
  1   292     -0.31929    1.03194
  1   293     -0.30119    0.94150


Fermi level: -0.31290

No gap

Forces in eV/Ang:
  0 Pd    0.07207    0.02745    0.01504
  1 Pd    0.06797   -0.02426    0.03633
  2 Au   -0.06772    0.00273   -0.13417
  3 Pd   -0.01425    0.07191   -0.02084
  4 Pd   -0.02331   -0.03612   -0.09808
  5 Pd   -0.04794    0.04371   -0.05911
  6 Au   -0.03030    0.04095    0.02709
  7 Pd    0.02214    0.02489    0.17325
  8 Pd    0.05542    0.05685   -0.04605
  9 Pd   -0.10119    0.04696    0.03619
 10 Au   -0.04275    0.02196   -0.06068
 11 Pd    0.06493    0.04374   -0.01472
 12 Au    0.06184    0.01526    0.03747
 13 Au    0.05599   -0.05820   -0.00515
 14 Pd   -0.02476    0.01780    0.00384
 15 Pd    0.04138   -0.03431   -0.02665
 16 Pd    0.08387    0.04337    0.04995
 17 Pd   -0.00951   -0.08407   -0.01709
 18 Pd    0.06301    0.08166    0.06774
 19 Pd    0.02486   -0.00352    0.12618
 20 Pd    0.03461    0.01446    0.08395
 21 Pd    0.04042   -0.00596    0.07421
 22 Pd   -0.05718    0.04655   -0.01913
 23 Au   -0.05308    0.03875    0.04189
 24 Au    0.03135   -0.03948   -0.05895
 25 Pd    0.03845   -0.04044    0.03101
 26 Pd   -0.07020   -0.00673   -0.04747
 27 Pd   -0.01374   -0.06348   -0.00312
 28 Au   -0.02233   -0.00796   -0.04525
 29 Pd   -0.04155   -0.07502   -0.05494
 30 Pd    0.04945   -0.03532   -0.01401
 31 Pd   -0.05443   -0.01456    0.00945
 32 Pd   -0.02349    0.01028    0.03503
 33 Pd    0.05405   -0.03053   -0.01453
 34 Pd    0.04121   -0.02985   -0.18963
 35 Pd    0.01970   -0.00073    0.13093
 36 Pd   -0.02825   -0.02161    0.01675
 37 Pd   -0.08420    0.00488   -0.02218
 38 Pd   -0.11005   -0.04456   -0.05055

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328225    0.033812   10.163509    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087364    2.166109   10.110049    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.637677    4.001829   10.767864    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810628    1.816755   10.885064    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259237    3.665144   11.609635    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459682    1.445243   11.628769    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.946655    3.313790   12.521424    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139395    1.101105   12.511963    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697257    2.913468   13.361772    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.923003    0.733990   13.355668    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.362622    2.586460   14.147766    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.565053    0.361714   14.163251    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.100486    2.191054   15.034987    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.258217   -0.017301   15.015951    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.810465    1.830654   15.828260    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572902    4.041250   15.824964    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.473064    1.467692   16.644514    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288503    3.669650   16.640712    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.238059    1.118764   17.533501    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002883    3.310414   17.547730    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.922896    0.728227   18.272536    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667274    2.923928   18.253428    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558001    0.362005   19.051494    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.378661    2.591167   19.137044    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.843845    4.380656    9.945924    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692634    6.606594   10.061079    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371237    6.250507   10.880946    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.990639    5.851555   11.637263    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.789626    5.510861   12.531098    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503311    5.137599   13.355466    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160055    4.789355   14.178778    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.696662    6.587638   15.042042    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.893259    4.390666   15.040446    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389220    6.226485   15.806544    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093321    5.845894   16.618105    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784140    5.494657   17.522653    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.459876    5.134569   18.231387    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.155406    4.781883   18.996356    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.902807    6.911646   18.954986    ( 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 07:21:57  -114.141807  -1.98
iter:   2 07:22:40  -131.712975  -1.62  -2.05
iter:   3 07:23:24  -113.463417  -2.14  -1.61
iter:   4 07:24:08  -112.204980  -2.69  -2.23
iter:   5 07:24:50  -112.140278  -3.44  -2.74
iter:   6 07:25:34  -112.145359c -3.82  -2.87
iter:   7 07:26:16  -112.117165c -4.40  -2.87
iter:   8 07:26:59  -112.112055c -4.39  -3.05
iter:   9 07:27:42  -112.109832c -4.58  -3.19
iter:  10 07:28:26  -112.108619c -5.12  -3.33
iter:  11 07:29:09  -112.107547c -5.08  -3.43
iter:  12 07:29:52  -112.106923c -5.31  -3.60
iter:  13 07:30:36  -112.109204c -5.57  -3.71
iter:  14 07:31:17  -112.106757c -5.79  -3.63
iter:  15 07:32:03  -112.106673c -6.05  -3.64
iter:  16 07:32:45  -112.106752c -5.96  -3.95
iter:  17 07:33:28  -112.106870c -6.50  -4.13c
iter:  18 07:34:11  -112.106802c -6.73  -4.15c
iter:  19 07:34:52  -112.106762c -6.60  -4.27c
iter:  20 07:35:36  -112.106691c -7.03  -4.42c
iter:  21 07:36:19  -112.106801c -7.42c -4.54c

Converged after 21 iterations.

Dipole moment: (1.304270, 1.608291, -0.162349) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -192.876053
Potential:      +26.903092
External:        +0.000000
XC:             +57.729314
Entropy (-ST):   -2.121844
Local:           -2.802232
--------------------------
Free energy:   -113.167723
Extrapolated:  -112.106801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43061    1.48352
  0   291     -0.40224    1.36764
  0   292     -0.36397    1.19197
  0   293     -0.32115    0.98027

  1   290     -0.39431    1.33288
  1   291     -0.35376    1.14234
  1   292     -0.32858    1.01743
  1   293     -0.31437    0.94640


Fermi level: -0.32510

No gap

Forces in eV/Ang:
  0 Pd    0.05055   -0.00287   -0.00678
  1 Pd    0.05385   -0.01458    0.05450
  2 Au   -0.04309    0.01313   -0.06197
  3 Pd   -0.06716    0.03469    0.01022
  4 Pd   -0.02660   -0.05525   -0.01757
  5 Pd    0.02750    0.00896    0.01812
  6 Au   -0.01288   -0.03937    0.01224
  7 Pd    0.04918    0.02210    0.05118
  8 Pd   -0.01339    0.02197   -0.02575
  9 Pd   -0.02267    0.02119    0.01486
 10 Au   -0.00142   -0.00547   -0.02103
 11 Pd    0.00752   -0.00050   -0.02513
 12 Au    0.02872    0.05843    0.05109
 13 Au    0.05693   -0.00176   -0.03665
 14 Pd    0.01997   -0.00240    0.00394
 15 Pd    0.01315   -0.02346   -0.03606
 16 Pd    0.06924   -0.00402   -0.00518
 17 Pd    0.00824   -0.03742   -0.02512
 18 Pd   -0.00004    0.02564    0.00592
 19 Pd   -0.00279    0.02229    0.01623
 20 Pd   -0.01031   -0.00085    0.04963
 21 Pd    0.04659    0.01633    0.06883
 22 Pd    0.01240    0.00359   -0.00091
 23 Au   -0.03534   -0.00730    0.01969
 24 Au    0.01160   -0.00126    0.00733
 25 Pd   -0.02709    0.01822    0.03529
 26 Pd   -0.03540    0.00106    0.00933
 27 Pd    0.03553    0.02438    0.01585
 28 Au   -0.02786    0.01150   -0.00765
 29 Pd   -0.00887    0.03221   -0.06508
 30 Pd   -0.01219   -0.04399   -0.06630
 31 Pd   -0.02544   -0.04855   -0.00309
 32 Pd    0.03677   -0.01690   -0.00156
 33 Pd    0.01087   -0.01495   -0.05441
 34 Pd   -0.01827   -0.03467   -0.05826
 35 Pd   -0.01254    0.00014    0.01216
 36 Pd    0.02286   -0.00862    0.03244
 37 Pd   -0.07692    0.01418    0.00666
 38 Pd   -0.08131    0.01719    0.06549

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.339409    0.036622   10.169308    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096669    2.161803   10.118965    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.632244    4.002043   10.748830    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804138    1.822851   10.885580    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253884    3.657987   11.597889    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459609    1.446270   11.623492    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.944709    3.314411   12.523381    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141658    1.104352   12.524842    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695649    2.917802   13.356625    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919582    0.738192   13.359329    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.363870    2.585596   14.143456    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566843    0.362852   14.159914    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.103848    2.196491   15.045231    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.265623   -0.016177   15.013003    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813855    1.830403   15.831328    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574591    4.038542   15.822642    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483612    1.468753   16.646673    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289616    3.662294   16.637808    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.244001    1.125739   17.541786    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005651    3.313952   17.561491    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924723    0.728177   18.281429    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672520    2.925288   18.263090    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555675    0.363583   19.048589    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.372421    2.593364   19.144386    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.845179    4.378247    9.938484    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692897    6.606975   10.065708    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.363992    6.251782   10.879919    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.989646    5.850969   11.634307    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.786586    5.509913   12.526820    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.501914    5.139953   13.345767    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.158505    4.783273   14.171180    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.694286    6.581864   15.046959    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.899073    4.388059   15.044586    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392415    6.223955   15.800520    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093618    5.840067   16.606198    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784654    5.494515   17.533729    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.459719    5.133165   18.233380    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.142439    4.785083   18.990656    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.884962    6.908712   18.952294    ( 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 07:37:23  -112.733107  -2.63
iter:   2 07:38:07  -122.004619  -2.03  -2.28
iter:   3 07:38:49  -112.755091  -2.51  -1.77
iter:   4 07:39:32  -112.184213  -3.14  -2.40
iter:   5 07:40:15  -112.129985  -3.86  -2.88
iter:   6 07:40:58  -112.133182c -4.53  -3.21
iter:   7 07:41:41  -112.124319c -5.05  -3.18
iter:   8 07:42:24  -112.122049c -4.89  -3.38
iter:   9 07:43:06  -112.121365c -5.31  -3.57
iter:  10 07:43:49  -112.121465c -5.78  -3.66
iter:  11 07:44:33  -112.120993c -5.65  -3.76
iter:  12 07:45:14  -112.120714c -6.07  -3.90
iter:  13 07:45:59  -112.121180c -6.00  -3.76
iter:  14 07:46:39  -112.120897c -6.63  -3.98
iter:  15 07:47:23  -112.120798c -6.45  -4.17c
iter:  16 07:48:08  -112.120813c -6.72  -4.43c
iter:  17 07:48:49  -112.120726c -7.25  -4.53c
iter:  18 07:49:32  -112.120722c -7.39  -4.59c
iter:  19 07:50:14  -112.120891c -7.56c -4.63c

Converged after 19 iterations.

Dipole moment: (1.433706, 1.633290, -0.166119) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.932670
Potential:      +27.770558
External:        +0.000000
XC:             +57.890936
Entropy (-ST):   -2.116706
Local:           -2.791362
--------------------------
Free energy:   -113.179244
Extrapolated:  -112.120891

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43701    1.48535
  0   291     -0.40826    1.36808
  0   292     -0.37142    1.19932
  0   293     -0.32720    0.98092

  1   290     -0.40120    1.33721
  1   291     -0.35923    1.14015
  1   292     -0.33407    1.01528
  1   293     -0.32103    0.95010


Fermi level: -0.33101

No gap

Forces in eV/Ang:
  0 Pd    0.02123   -0.00275   -0.01286
  1 Pd    0.01380   -0.00179    0.01303
  2 Au   -0.00777   -0.00527   -0.02203
  3 Pd   -0.01150   -0.00224    0.01325
  4 Pd   -0.02120   -0.02018   -0.00778
  5 Pd    0.01114    0.00403    0.01901
  6 Au   -0.01616   -0.01743    0.02104
  7 Pd    0.03926    0.01418   -0.00104
  8 Pd    0.01607   -0.00047   -0.01423
  9 Pd   -0.00510    0.00800    0.03142
 10 Au   -0.03421    0.01185   -0.01323
 11 Pd    0.01020    0.00336   -0.01447
 12 Au    0.04617    0.02620    0.03480
 13 Au    0.00964   -0.02441   -0.00289
 14 Pd    0.02644   -0.01726    0.02604
 15 Pd    0.02543   -0.01993   -0.01753
 16 Pd    0.02686   -0.02251   -0.01667
 17 Pd   -0.01116    0.00657   -0.00205
 18 Pd   -0.02635   -0.01895    0.01922
 19 Pd    0.00601    0.01893    0.00047
 20 Pd   -0.01134   -0.00188    0.01308
 21 Pd    0.01779    0.01039    0.02922
 22 Pd    0.00308   -0.00356   -0.01233
 23 Au   -0.00704   -0.01358    0.01513
 24 Au   -0.00814    0.01433    0.01281
 25 Pd   -0.02100    0.01819    0.01697
 26 Pd    0.00312    0.00386    0.00678
 27 Pd    0.01602    0.02004    0.00875
 28 Au   -0.00857    0.00613    0.00383
 29 Pd   -0.01093    0.00831   -0.04381
 30 Pd    0.00035    0.00597   -0.05853
 31 Pd    0.00466   -0.00737   -0.00104
 32 Pd    0.01387   -0.00567   -0.01202
 33 Pd   -0.00799   -0.00748   -0.03049
 34 Pd   -0.01056   -0.01675   -0.01340
 35 Pd   -0.02324    0.01026   -0.01116
 36 Pd    0.01405    0.00392    0.00423
 37 Pd   -0.04878    0.00122    0.01870
 38 Pd   -0.03669    0.02219    0.05321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346807    0.037848   10.170642    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101941    2.159811   10.123415    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.629040    4.001090   10.737522    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801427    1.824952   10.887484    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248733    3.653120   11.590938    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460170    1.447186   11.622725    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.942335    3.314424   12.527178    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146552    1.107390   12.530845    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697055    2.919744   13.352046    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917743    0.741022   13.365522    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.360662    2.586399   14.140184    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569290    0.364097   14.156888    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.110493    2.200874   15.054037    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.269281   -0.017946   15.012054    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.819020    1.827698   15.836922    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578833    4.034994   15.820374    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491170    1.466211   16.645538    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288209    3.660254   16.636592    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.243317    1.125939   17.548719    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008211    3.317908   17.568753    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924447    0.727900   18.286458    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676449    2.927014   18.270281    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554374    0.363858   19.045153    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.369113    2.592848   19.149889    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.844565    4.379073    9.936657    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691010    6.608782   10.069554    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361637    6.252933   10.879931    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.990554    5.852452   11.633513    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.784418    5.508987   12.524612    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499683    5.141301   13.335947    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.158090    4.781868   14.160620    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.694505    6.579588   15.049850    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.903096    4.386266   15.044942    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392586    6.222046   15.794816    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092870    5.835700   16.599876    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782003    5.495930   17.537800    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.460811    5.133226   18.233904    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.130845    4.786512   18.990121    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.872577    6.909716   18.956355    ( 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 07:51:20  -112.899707  -2.88
iter:   2 07:52:04  -125.840886  -1.90  -2.23
iter:   3 07:52:46  -113.191187  -2.44  -1.69
iter:   4 07:53:29  -112.229653  -3.06  -2.29
iter:   5 07:54:11  -112.141313  -3.79  -2.77
iter:   6 07:54:54  -112.133020c -4.50  -3.20
iter:   7 07:55:38  -112.128195c -4.99  -3.36
iter:   8 07:56:21  -112.127576c -5.16  -3.52
iter:   9 07:57:03  -112.126811c -5.52  -3.69
iter:  10 07:57:46  -112.126706c -5.88  -3.77
iter:  11 07:58:30  -112.126413c -6.08  -3.88
iter:  12 07:59:11  -112.126103c -6.07  -4.04c
iter:  13 07:59:56  -112.126633c -6.27  -3.98
iter:  14 08:00:37  -112.126457c -6.88  -4.06c
iter:  15 08:01:21  -112.126436c -6.77  -4.21c
iter:  16 08:02:04  -112.126335c -7.14  -4.41c
iter:  17 08:02:45  -112.126321c -7.20  -4.56c
iter:  18 08:03:29  -112.126312c -7.57c -4.66c

Converged after 18 iterations.

Dipole moment: (1.632201, 1.631359, -0.165488) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -194.373614
Potential:      +28.122373
External:        +0.000000
XC:             +57.978058
Entropy (-ST):   -2.115028
Local:           -2.795615
--------------------------
Free energy:   -113.183827
Extrapolated:  -112.126312

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43979    1.48579
  0   291     -0.41108    1.36874
  0   292     -0.37451    1.20134
  0   293     -0.33016    0.98237

  1   290     -0.40387    1.33721
  1   291     -0.36165    1.13892
  1   292     -0.33709    1.01703
  1   293     -0.32398    0.95152


Fermi level: -0.33369

No gap

Forces in eV/Ang:
  0 Pd   -0.00543    0.00592   -0.00507
  1 Pd   -0.00625    0.01490   -0.00462
  2 Au    0.00543   -0.00431   -0.00802
  3 Pd    0.00604   -0.01428    0.01427
  4 Pd    0.00320    0.00376   -0.00460
  5 Pd    0.01134   -0.00789    0.00434
  6 Au   -0.00179   -0.00588   -0.00245
  7 Pd    0.00584    0.00573   -0.01201
  8 Pd   -0.00117   -0.00931    0.00232
  9 Pd    0.01431   -0.00165    0.01564
 10 Au    0.01447    0.00589   -0.00316
 11 Pd   -0.00306   -0.00148   -0.00676
 12 Au   -0.00168    0.00177    0.02804
 13 Au    0.00914   -0.00160   -0.00052
 14 Pd    0.02560    0.00089    0.01698
 15 Pd   -0.00153   -0.00130   -0.00216
 16 Pd   -0.00319   -0.01695   -0.00419
 17 Pd    0.00308    0.01141   -0.00454
 18 Pd   -0.01762   -0.01765    0.00313
 19 Pd   -0.00248    0.00267   -0.00418
 20 Pd   -0.01033    0.00248   -0.00514
 21 Pd    0.00041    0.00594   -0.00465
 22 Pd   -0.00594   -0.00415   -0.02321
 23 Au   -0.00045   -0.00816    0.00296
 24 Au   -0.01599    0.00678    0.01684
 25 Pd    0.00269    0.00937    0.01153
 26 Pd    0.01104    0.00364   -0.00097
 27 Pd    0.00484    0.01065   -0.00785
 28 Au    0.00215    0.00573    0.01037
 29 Pd   -0.00272    0.00069   -0.01372
 30 Pd   -0.01515    0.00851   -0.01744
 31 Pd    0.00493   -0.00073   -0.00197
 32 Pd    0.01553   -0.00249   -0.00832
 33 Pd   -0.00273   -0.01002   -0.01732
 34 Pd   -0.00976   -0.01127    0.02443
 35 Pd   -0.00595    0.00457   -0.01949
 36 Pd   -0.01227    0.00731   -0.01549
 37 Pd   -0.00941   -0.00063    0.00797
 38 Pd   -0.01171    0.00115    0.02293

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    24.680    24.680   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     86.007    86.007   1.3% ||
Hamiltonian:                                13.528     0.083   0.0% |
 Atomic:                                     1.944     0.957   0.0% |
  XC Correction:                             0.987     0.987   0.0% |
 Calculate atomic Hamiltonians:              7.270     7.270   0.1% |
 Communicate:                                0.033     0.033   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 4.137     4.137   0.1% |
LCAO initialization:                        60.238     0.402   0.0% |
 LCAO eigensolver:                           4.859     0.003   0.0% |
  Calculate projections:                     0.024     0.024   0.0% |
  DenseAtomicCorrection:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                 0.541     0.541   0.0% |
  Orbital Layouts:                           0.271     0.271   0.0% |
  Potential matrix:                          3.966     3.966   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              53.733    53.733   0.8% |
 Set positions (LCAO WFS):                   1.244     0.263   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.649     0.649   0.0% |
  ST tci:                                    0.254     0.254   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                0.739     0.739   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                6154.947   285.715   4.5% |-|
 Davidson:                                5042.970   949.253  14.9% |-----|
  Apply H:                                 549.775   538.389   8.4% |--|
   HMM T:                                   11.386    11.386   0.2% |
  Subspace diag:                           871.942     0.042   0.0% |
   calc_h_matrix:                          650.901   124.689   2.0% ||
    Apply H:                               526.212   514.455   8.1% |--|
     HMM T:                                 11.758    11.758   0.2% |
   diagonalize:                             22.575    22.575   0.4% |
   rotate_psi:                             198.423   198.423   3.1% ||
  calc. matrices:                         1880.762   802.245  12.6% |----|
   Apply H:                               1078.517  1055.444  16.6% |------|
    HMM T:                                  23.073    23.073   0.4% |
  diagonalize:                             408.381   408.381   6.4% |--|
  rotate_psi:                              382.857   382.857   6.0% |-|
 Density:                                  509.707     0.008   0.0% |
  Atomic density matrices:                   1.522     1.522   0.0% |
  Mix:                                     200.176   200.176   3.1% ||
  Multipole moments:                         0.114     0.114   0.0% |
  Pseudo density:                          307.886   307.877   4.8% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              298.354     1.992   0.0% |
  Atomic:                                   41.480    21.291   0.3% |
   XC Correction:                           20.190    20.190   0.3% |
  Calculate atomic Hamiltonians:           158.665   158.665   2.5% ||
  Communicate:                               2.652     2.652   0.0% |
  Poisson:                                   1.091     1.091   0.0% |
  XC 3D grid:                               92.474    92.474   1.5% ||
 Orthonormalize:                            18.201     0.003   0.0% |
  calc_s_matrix:                             2.842     2.842   0.0% |
  inverse-cholesky:                          0.446     0.446   0.0% |
  projections:                              10.229    10.229   0.2% |
  rotate_psi_s:                              4.681     4.681   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      32.824    32.824   0.5% |
-------------------------------------------------------------------
Total:                                              6372.993 100.0%

Memory usage: 928.35 MiB
Date: Mon Mar 27 08:03:43 2023
