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

User:   lacmarco@node027.cluster
Date:   Sun Mar 26 22:09:45 2023
Arch:   x86_64
Pid:    81916
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: -8249978.888572

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: 172.62 MiB
  Calculator: 456.46 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: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 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: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PPd                         
              Pd             Pd    Au          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                PPd             Au             
           Au             Pd                   
                   PPd    Au                   
              Au    Au       Pd    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             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)

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 22:11:59  -139.423129
iter:   2 22:12:42  -129.834204  -1.34  -1.21
iter:   3 22:13:16  -131.569757  -1.35  -1.27
iter:   4 22:14:06  -147.270847  -0.85  -1.29
iter:   5 22:15:04  -122.433903  -0.77  -1.31
iter:   6 22:15:49  -111.623522  -1.68  -1.74
iter:   7 22:16:39  -110.303993  -2.18  -1.81
iter:   8 22:17:22  -111.263586  -2.14  -1.84
iter:   9 22:18:19  -108.937227  -2.37  -1.83
iter:  10 22:19:01  -108.275890  -2.66  -2.03
iter:  11 22:19:30  -108.187080  -2.67  -2.10
iter:  12 22:20:02  -108.135366c -2.99  -2.23
iter:  13 22:20:32  -108.184887c -3.17  -2.30
iter:  14 22:21:04  -108.477811  -3.34  -2.34
iter:  15 22:21:36  -108.012447  -3.15  -2.26
iter:  16 22:22:06  -107.966435  -3.32  -2.51
iter:  17 22:22:38  -107.953572c -4.00  -2.71
iter:  18 22:23:07  -107.944140c -4.06  -2.79
iter:  19 22:23:38  -107.944401c -4.22  -2.88
iter:  20 22:24:07  -107.950894c -4.40  -2.92
iter:  21 22:24:37  -107.944619c -4.54  -2.95
iter:  22 22:25:08  -107.943210c -4.64  -3.10
iter:  23 22:25:38  -107.942612c -5.42  -3.27
iter:  24 22:26:07  -107.941798c -5.18  -3.35
iter:  25 22:26:37  -107.941458c -5.29  -3.48
iter:  26 22:27:07  -107.941756c -5.47  -3.72
iter:  27 22:27:37  -107.941240c -6.27  -3.69
iter:  28 22:28:07  -107.941215c -6.07  -3.97
iter:  29 22:28:36  -107.941235c -6.62  -4.15c
iter:  30 22:29:06  -107.941227c -6.66  -4.10c
iter:  31 22:29:36  -107.941241c -7.17  -4.32c
iter:  32 22:30:08  -107.941262c -7.03  -4.39c
iter:  33 22:30:40  -107.941277c -7.63c -4.49c

Converged after 33 iterations.

Dipole moment: (2.316895, 0.578853, -0.052627) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -170.800093
Potential:      +13.606183
External:        +0.000000
XC:             +53.005823
Entropy (-ST):   -2.072146
Local:           -2.717118
--------------------------
Free energy:   -108.977350
Extrapolated:  -107.941277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.47675    1.41585
  0   283     -0.43114    1.21137
  0   284     -0.40809    1.09901
  0   285     -0.39048    1.01127

  1   282     -0.45963    1.34261
  1   283     -0.44030    1.25465
  1   284     -0.41068    1.11180
  1   285     -0.38313    0.97456


Fermi level: -0.38822

No gap

Forces in eV/Ang:
  0 Pd    0.21632    0.15716    0.56859
  1 Pd    0.00567   -0.11459    0.42371
  2 Pd    0.24433    0.08962   -0.01060
  3 Pd   -0.00369   -0.12072    0.00655
  4 Pd   -0.05084   -0.00731   -0.21348
  5 Pd    0.06649   -0.06414   -0.32983
  6 Pd   -0.31946   -0.06646   -0.31396
  7 Pd   -0.10663    0.05071   -0.40732
  8 Au    0.29909   -0.08243   -0.36213
  9 Pd    0.05085   -0.25887   -0.40970
 10 Pd   -0.01373    0.16184    0.01050
 11 Pd    0.03232   -0.24538   -0.07115
 12 Au   -0.34700    0.24679   -0.17701
 13 Au   -0.48632    0.06966   -0.12831
 14 Au    0.36312   -0.16191    0.36780
 15 Pd    0.50583   -0.08657    0.08565
 16 Pd    0.12991    0.02837    0.20971
 17 Pd   -0.03164    0.06979    0.20088
 18 Pd   -0.13774    0.24161    0.59267
 19 Pd   -0.16992    0.02253    0.62813
 20 Pd    0.10831    0.04045    0.21539
 21 Pd    0.13110   -0.13528    0.10816
 22 Pd    0.02983   -0.00839   -0.25323
 23 Pd   -0.12270    0.03635   -0.45659
 24 Au   -0.09109   -0.05756   -0.28114
 25 Pd    0.03987    0.11033    0.09932
 26 Pd   -0.06249    0.00559    0.05065
 27 Pd   -0.28938   -0.03116   -0.32085
 28 Pd    0.11259    0.12196   -0.28878
 29 Pd    0.27425    0.03975   -0.11680
 30 Pd   -0.35354    0.06823   -0.12579
 31 Au    0.37761   -0.10714   -0.06834
 32 Au   -0.26537    0.02419   -0.10287
 33 Pd    0.24614   -0.17002    0.07099
 34 Pd   -0.18960    0.13241    0.46765
 35 Au   -0.05516    0.09730    0.90214
 36 Pd    0.17074   -0.02884   -0.02661
 37 Pd   -0.30706   -0.07344   -0.60422

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301279    0.015716   10.125873    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075047    2.186753   10.111385    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.611832    4.039017   10.887179    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792198    1.819771   10.888894    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274564    3.662955   11.686116    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491465    1.459060   11.674481    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939950    3.290672   12.495293    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166400    1.104177   12.485957    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.719892    2.922706   13.309701    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900236    0.706850   13.304945    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380858    2.580764   14.166189    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590632    0.341831   14.158024    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.039780    2.222891   14.966663    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.231016    0.006966   14.971534    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.828879    1.815652   15.840370    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.637982    4.021397   15.812154    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497806    1.468312   16.643785    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276484    3.670664   16.642902    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.163290    1.123267   17.501306    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.954904    3.299570   17.504853    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905982    0.736782   18.282803    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703093    2.917421   18.272081    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590382    0.365529   19.055167    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369961    2.568215   19.034831    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.860203    4.390667   10.040900    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668131    6.605667   10.078946    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.375982    6.228825   10.893304    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.045542    5.858782   11.675379    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.777987    5.507725   12.497811    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512240    5.133135   13.334234    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.141710    4.769615   14.152560    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.701905    6.583921   14.977530    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.842775    4.398842   14.974077    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.406845    6.211264   15.810688    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.055519    5.875138   16.669579    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.761212    5.505259   17.532253    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.501889    5.126276   18.258603    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.146357    4.755447   19.020068    ( 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 22:31:57  -119.158161  -1.08
iter:   2 22:32:43  -116.646891  -1.36  -1.69
iter:   3 22:33:24  -118.353354  -1.72  -1.78
iter:   4 22:34:07  -109.286895  -2.19  -1.74
iter:   5 22:34:50  -108.834644  -2.72  -2.19
iter:   6 22:35:30  -108.862630  -2.82  -2.26
iter:   7 22:36:12  -108.400101  -3.40  -2.25
iter:   8 22:36:55  -108.359534  -3.28  -2.59
iter:   9 22:37:29  -108.333780c -3.79  -2.69
iter:  10 22:38:00  -108.330511c -4.29  -2.83
iter:  11 22:38:33  -108.330274c -4.45  -2.90
iter:  12 22:39:05  -108.329892c -4.42  -2.95
iter:  13 22:39:36  -108.322095c -4.41  -3.02
iter:  14 22:40:08  -108.321685c -5.05  -3.22
iter:  15 22:40:43  -108.320953c -4.81  -3.28
iter:  16 22:41:24  -108.320385c -5.01  -3.47
iter:  17 22:41:57  -108.320825c -5.19  -3.61
iter:  18 22:42:29  -108.320064c -5.67  -3.55
iter:  19 22:43:00  -108.320102c -6.05  -3.70
iter:  20 22:43:34  -108.319921c -6.11  -3.75
iter:  21 22:44:05  -108.319815c -5.89  -3.83
iter:  22 22:44:36  -108.319776c -6.41  -3.95
iter:  23 22:45:06  -108.319775c -6.35  -4.00c
iter:  24 22:45:39  -108.319896c -6.55  -4.08c
iter:  25 22:46:11  -108.319797c -6.93  -4.10c
iter:  26 22:46:41  -108.319842c -6.48  -4.24c
iter:  27 22:47:11  -108.319828c -7.04  -4.37c
iter:  28 22:47:42  -108.319849c -7.33  -4.49c
iter:  29 22:48:15  -108.319858c -6.86  -4.57c
iter:  30 22:48:46  -108.319843c -7.54c -4.83c

Converged after 30 iterations.

Dipole moment: (0.492342, -0.460108, 0.063625) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -176.997350
Potential:      +18.645435
External:        +0.000000
XC:             +53.808022
Entropy (-ST):   -2.075080
Local:           -2.738410
--------------------------
Free energy:   -109.357383
Extrapolated:  -108.319843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.48172    1.38542
  0   283     -0.44420    1.21542
  0   284     -0.41958    1.09545
  0   285     -0.40254    1.01051

  1   282     -0.46880    1.32909
  1   283     -0.44795    1.23322
  1   284     -0.41951    1.09509
  1   285     -0.39453    0.97046


Fermi level: -0.40044

No gap

Forces in eV/Ang:
  0 Pd    0.13090    0.06127    0.20751
  1 Pd    0.03203   -0.03578    0.08097
  2 Pd    0.08586    0.04829   -0.12748
  3 Pd    0.06070    0.00179   -0.09007
  4 Pd   -0.08725   -0.01112   -0.19647
  5 Pd   -0.00682   -0.01812   -0.22014
  6 Pd   -0.01159    0.07087   -0.04752
  7 Pd   -0.12918    0.00132    0.11800
  8 Au   -0.06679   -0.01157    0.04535
  9 Pd    0.00714    0.09911    0.04312
 10 Pd   -0.05482    0.00048   -0.07073
 11 Pd   -0.07752    0.06235   -0.07121
 12 Au    0.06362   -0.15174    0.08002
 13 Au    0.09317   -0.00876    0.04789
 14 Au   -0.03527    0.13251   -0.08454
 15 Pd   -0.04920    0.02335    0.01340
 16 Pd    0.11991   -0.03329   -0.03146
 17 Pd    0.10795   -0.03754   -0.08547
 18 Pd    0.11714   -0.05042    0.19607
 19 Pd    0.04569   -0.03733    0.23292
 20 Pd   -0.02104   -0.04098    0.13402
 21 Pd    0.00894    0.02170    0.11628
 22 Pd   -0.02080    0.04963   -0.04094
 23 Pd   -0.09661    0.02520   -0.11434
 24 Au    0.01890   -0.07524   -0.15723
 25 Pd    0.06405   -0.05546   -0.07683
 26 Pd    0.00036   -0.00608   -0.10147
 27 Pd   -0.12930   -0.09534   -0.18132
 28 Pd   -0.09338   -0.00920   -0.03787
 29 Pd    0.03721   -0.01742   -0.05984
 30 Pd   -0.06818    0.02200   -0.04273
 31 Au   -0.15783   -0.01093    0.09602
 32 Au    0.07356    0.02353    0.11557
 33 Pd    0.12436   -0.05792    0.02503
 34 Pd    0.19055    0.06417    0.12500
 35 Au   -0.03157    0.02992    0.30417
 36 Pd   -0.04227    0.06003    0.02914
 37 Pd   -0.19886   -0.03581   -0.19280

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320283    0.025596   10.159976    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078864    2.180581   10.128248    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.626102    4.046200   10.872197    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799178    1.817851   10.878556    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263542    3.661536   11.659552    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491845    1.455828   11.643119    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932975    3.297726   12.484245    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149528    1.105223   12.492475    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.717410    2.919911   13.308583    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901961    0.713791   13.302730    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374254    2.583672   14.158165    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582205    0.344744   14.148505    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.041050    2.209628   14.972831    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.233259    0.007176   14.974831    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.831184    1.828179   15.837039    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.641185    4.022582   15.815218    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514013    1.464948   16.643829    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288455    3.667537   16.636522    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.174458    1.121672   17.534505    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.957213    3.295635   17.542953    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905448    0.732739   18.302153    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706441    2.917556   18.287482    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588493    0.371142   19.045953    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356586    2.571780   19.013514    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.860792    4.380921   10.017697    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676267    6.601174   10.071779    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.374922    6.228218   10.882420    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.025436    5.847167   11.648681    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769132    5.508807   12.488327    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.521392    5.131813   13.325230    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.127567    4.773370   14.145384    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.690241    6.580764   14.987470    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.846637    4.401999   14.985678    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.425615    6.201546   15.814844    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074294    5.884919   16.692328    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.756576    5.510446   17.583452    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.499991    5.132735   18.261517    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.117867    4.749997   18.987044    ( 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 22:49:35  -110.460527  -1.82
iter:   2 22:50:15  -109.440427  -2.01  -2.03
iter:   3 22:50:54  -109.917452  -2.70  -2.27
iter:   4 22:51:32  -108.554969  -3.12  -2.09
iter:   5 22:52:23  -108.451363  -3.81  -2.58
iter:   6 22:53:02  -108.432928c -3.66  -2.87
iter:   7 22:53:42  -108.426242c -4.30  -2.96
iter:   8 22:54:34  -108.422760c -4.31  -3.09
iter:   9 22:55:28  -108.422100c -4.77  -3.21
iter:  10 22:56:07  -108.452599c -4.68  -3.30
iter:  11 22:56:45  -108.420400c -4.83  -2.90
iter:  12 22:57:24  -108.420164c -5.26  -3.56
iter:  13 22:58:02  -108.420258c -5.51  -3.67
iter:  14 22:58:47  -108.419935c -5.80  -3.81
iter:  15 22:59:26  -108.420016c -5.81  -3.90
iter:  16 23:00:04  -108.420114c -6.14  -4.02c
iter:  17 23:00:42  -108.420124c -6.30  -4.03c
iter:  18 23:01:31  -108.419889c -6.60  -3.88
iter:  19 23:02:26  -108.419849c -6.69  -4.36c
iter:  20 23:03:15  -108.419891c -7.09  -4.49c
iter:  21 23:04:12  -108.419875c -7.33  -4.60c
iter:  22 23:05:07  -108.419940c -7.37  -4.63c
iter:  23 23:06:00  -108.419946c -7.67c -4.81c

Converged after 23 iterations.

Dipole moment: (0.660579, -0.960707, 0.121553) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -181.063615
Potential:      +21.948268
External:        +0.000000
XC:             +54.457132
Entropy (-ST):   -2.061223
Local:           -2.731119
--------------------------
Free energy:   -109.450557
Extrapolated:  -108.419946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49252    1.37804
  0   283     -0.45719    1.21758
  0   284     -0.43216    1.09567
  0   285     -0.41771    1.02374

  1   282     -0.48146    1.32969
  1   283     -0.46141    1.23760
  1   284     -0.42930    1.08149
  1   285     -0.40586    0.96449


Fermi level: -0.41297

No gap

Forces in eV/Ang:
  0 Pd    0.09933   -0.00911    0.00032
  1 Pd    0.04633   -0.02476   -0.00063
  2 Pd   -0.03471    0.00118   -0.08500
  3 Pd    0.05578    0.03299   -0.06265
  4 Pd   -0.04266   -0.03919   -0.13076
  5 Pd   -0.07746    0.03425   -0.11103
  6 Pd    0.00666    0.06354    0.06050
  7 Pd   -0.03283    0.02236    0.20109
  8 Au   -0.04639    0.06930   -0.05743
  9 Pd   -0.05844    0.04409    0.03176
 10 Pd   -0.00967   -0.03641   -0.06457
 11 Pd    0.01631    0.05942   -0.05121
 12 Au    0.07852   -0.00372    0.06009
 13 Au   -0.00001   -0.07403    0.00325
 14 Au   -0.04232   -0.01946    0.06621
 15 Pd   -0.05168    0.04849    0.04179
 16 Pd    0.01413   -0.01908   -0.10548
 17 Pd    0.08113   -0.06864   -0.16528
 18 Pd    0.11299   -0.03536    0.12318
 19 Pd    0.08431   -0.03855    0.10674
 20 Pd    0.01039   -0.02374    0.02642
 21 Pd   -0.04313    0.01840    0.03366
 22 Pd   -0.02644    0.05042    0.00952
 23 Pd   -0.05520    0.02665   -0.00718
 24 Au    0.06127   -0.05471   -0.08815
 25 Pd    0.05114   -0.04582   -0.02452
 26 Pd   -0.01755    0.02885   -0.10981
 27 Pd   -0.06365   -0.06897   -0.03936
 28 Pd   -0.05773   -0.02698   -0.02839
 29 Pd   -0.10880    0.02661   -0.02596
 30 Pd    0.10948   -0.03721   -0.03258
 31 Au    0.01424   -0.00954    0.11073
 32 Au   -0.03446   -0.00602    0.11250
 33 Pd   -0.01188    0.05760   -0.02557
 34 Pd    0.19473    0.02365    0.01365
 35 Au   -0.00526   -0.01079    0.19001
 36 Pd   -0.09620    0.04459    0.00077
 37 Pd   -0.11655   -0.00425   -0.00416

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.351134    0.032063   10.187942    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088979    2.171241   10.143795    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.632063    4.051885   10.848832    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812656    1.820641   10.861946    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249115    3.654038   11.618934    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479993    1.458773   11.601398    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925743    3.311730   12.483629    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132497    1.110248   12.524721    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.712043    2.928739   13.293616    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893893    0.721980   13.301388    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368482    2.581438   14.142678    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580274    0.353244   14.133292    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.050434    2.204221   14.984291    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.228300   -0.004165   14.975697    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.830210    1.830371   15.850868    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.641039    4.030276   15.825158    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.527818    1.460102   16.628950    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308812    3.655089   16.607666    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198279    1.117938   17.582772    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970488    3.287114   17.591884    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908269    0.726862   18.321016    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702950    2.918958   18.303786    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583324    0.382838   19.038711    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.337716    2.578853   18.993554    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.870204    4.365161    9.985347    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690231    6.592242   10.064654    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370541    6.232746   10.858173    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.998939    5.828243   11.621863    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.755613    5.506531   12.474125    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512279    5.135980   13.313955    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.132759    4.770298   14.133986    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.690495    6.575879   15.011073    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.839761    4.403208   15.010129    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.438126    6.203114   15.813995    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.115681    5.896480   16.714375    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.752190    5.513028   17.657739    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484988    5.143702   18.263055    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.077250    4.745051   18.958624    ( 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 23:07:05  -111.097412  -1.62
iter:   2 23:07:51  -110.536948  -1.90  -1.98
iter:   3 23:08:39  -112.595934  -2.26  -2.12
iter:   4 23:09:26  -108.602274  -2.80  -1.91
iter:   5 23:10:14  -108.532871  -3.63  -2.64
iter:   6 23:11:00  -108.521743c -3.68  -2.80
iter:   7 23:11:49  -108.526537c -3.91  -2.85
iter:   8 23:12:35  -108.502899c -4.10  -2.89
iter:   9 23:13:21  -108.501564c -4.55  -3.10
iter:  10 23:14:02  -108.520019c -4.66  -3.18
iter:  11 23:14:35  -108.498739c -4.67  -2.99
iter:  12 23:15:05  -108.498274c -5.15  -3.42
iter:  13 23:15:36  -108.497789c -5.41  -3.58
iter:  14 23:16:10  -108.497524c -5.35  -3.70
iter:  15 23:16:41  -108.497521c -5.86  -3.91
iter:  16 23:17:12  -108.497697c -5.98  -3.96
iter:  17 23:17:44  -108.497625c -6.39  -3.83
iter:  18 23:18:16  -108.497528c -6.56  -4.10c
iter:  19 23:18:48  -108.497565c -6.59  -4.16c
iter:  20 23:19:18  -108.497567c -6.73  -4.23c
iter:  21 23:19:50  -108.497602c -6.95  -4.32c
iter:  22 23:20:22  -108.497663c -7.14  -4.43c
iter:  23 23:20:55  -108.497615c -7.33  -4.46c
iter:  24 23:21:27  -108.497704c -7.23  -4.51c
iter:  25 23:21:58  -108.497672c -7.68c -4.75c

Converged after 25 iterations.

Dipole moment: (0.404618, -0.694484, 0.088379) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -187.099911
Potential:      +26.901651
External:        +0.000000
XC:             +55.453889
Entropy (-ST):   -2.035956
Local:           -2.735322
--------------------------
Free energy:   -109.515650
Extrapolated:  -108.497672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51297    1.38571
  0   283     -0.47723    1.22418
  0   284     -0.45530    1.11783
  0   285     -0.43688    1.02629

  1   282     -0.50165    1.33648
  1   283     -0.48487    1.26013
  1   284     -0.44439    1.06375
  1   285     -0.42109    0.94739


Fermi level: -0.43162

No gap

Forces in eV/Ang:
  0 Pd    0.04668   -0.04929   -0.08724
  1 Pd    0.05668   -0.02299   -0.00908
  2 Pd   -0.09041   -0.01700   -0.05443
  3 Pd   -0.02735    0.02620   -0.01956
  4 Pd   -0.00944   -0.03581   -0.00652
  5 Pd   -0.01914    0.01356    0.00126
  6 Pd    0.03416    0.00250    0.05294
  7 Pd    0.02763    0.01659    0.06924
  8 Au   -0.05928    0.05799    0.03471
  9 Pd   -0.03719    0.01790    0.02939
 10 Pd    0.00253    0.01071   -0.04006
 11 Pd   -0.00861    0.02055   -0.04717
 12 Au    0.04541   -0.04302    0.06671
 13 Au    0.05866   -0.04151    0.00988
 14 Au    0.01676   -0.02853    0.00538
 15 Pd   -0.04511   -0.01481    0.00454
 16 Pd   -0.03341    0.00951   -0.06988
 17 Pd   -0.00405    0.00740   -0.06845
 18 Pd    0.03123    0.01697   -0.00585
 19 Pd    0.01663    0.01325    0.00542
 20 Pd    0.01560   -0.00553    0.01280
 21 Pd   -0.03414    0.00444   -0.01826
 22 Pd    0.01641   -0.00230    0.00604
 23 Pd    0.00262    0.02658    0.01203
 24 Au    0.03810   -0.00798    0.00858
 25 Pd    0.00252    0.01275    0.02743
 26 Pd   -0.02460    0.03442   -0.04266
 27 Pd    0.03760    0.00538    0.01901
 28 Pd   -0.04253    0.00198    0.03093
 29 Pd   -0.04983    0.04518   -0.00030
 30 Pd    0.02307   -0.03022   -0.04381
 31 Au   -0.01936   -0.02393    0.03662
 32 Au    0.06271   -0.02345    0.07917
 33 Pd    0.02016    0.01630   -0.04604
 34 Pd    0.00266   -0.00608   -0.01162
 35 Au   -0.00379   -0.01567    0.05019
 36 Pd   -0.03425   -0.01229   -0.03490
 37 Pd   -0.01074    0.02203    0.06320

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.361700    0.028191   10.184765    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096882    2.166888   10.146602    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.623948    4.051296   10.838871    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811454    1.823544   10.857127    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245514    3.649014   11.611367    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476758    1.460226   11.593973    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927735    3.313913   12.488103    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132293    1.112856   12.535732    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.705020    2.935913   13.295328    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889041    0.724978   13.303663    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367590    2.583018   14.135817    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578408    0.356250   14.125348    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.056059    2.198023   14.993342    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.233836   -0.009940   14.976966    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.832949    1.828086   15.853290    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.637073    4.029275   15.827112    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.527018    1.460474   16.619800    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311375    3.654557   16.596699    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204986    1.119849   17.590990    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973613    3.287488   17.601970    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910514    0.725357   18.326499    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699205    2.919362   18.304873    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584591    0.384221   19.037385    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.334717    2.583013   18.990190    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.875421    4.361694    9.980516    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692712    6.592637   10.066669    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367049    6.237131   10.849961    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.998301    5.825888   11.618407    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748788    5.506863   12.474884    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506947    5.141574   13.311775    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.134018    4.766964   14.126914    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.687987    6.572142   15.018407    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.846141    4.400946   15.022540    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.443830    6.203970   15.809096    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.121418    5.898050   16.718143    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.750799    5.512121   17.677212    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479693    5.143893   18.259384    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.068846    4.746479   18.959008    ( 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 23:22:46  -108.638106  -2.78
iter:   2 23:23:18  -108.771432  -3.17  -2.65
iter:   3 23:23:50  -108.935813  -3.34  -2.49
iter:   4 23:24:20  -108.516645  -3.91  -2.37
iter:   5 23:24:52  -108.514600  -4.74  -3.28
iter:   6 23:25:25  -108.512914c -4.86  -3.34
iter:   7 23:25:55  -108.512238c -5.00  -3.49
iter:   8 23:26:24  -108.512085c -5.64  -3.66
iter:   9 23:26:57  -108.511592c -5.56  -3.76
iter:  10 23:27:40  -108.511557c -6.02  -3.91
iter:  11 23:28:22  -108.511848c -6.28  -3.94
iter:  12 23:28:59  -108.511500c -6.51  -3.94
iter:  13 23:29:39  -108.511503c -6.50  -4.19c
iter:  14 23:30:22  -108.511448c -6.64  -4.35c
iter:  15 23:31:06  -108.511443c -7.11  -4.42c
iter:  16 23:31:48  -108.511442c -7.20  -4.44c
iter:  17 23:32:32  -108.511374c -7.56c -4.46c

Converged after 17 iterations.

Dipole moment: (0.847304, -0.197088, 0.030578) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -188.375065
Potential:      +27.927251
External:        +0.000000
XC:             +55.670557
Entropy (-ST):   -2.030669
Local:           -2.718782
--------------------------
Free energy:   -109.526709
Extrapolated:  -108.511374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51768    1.39064
  0   283     -0.48151    1.22762
  0   284     -0.46010    1.12403
  0   285     -0.43933    1.02081

  1   282     -0.50577    1.33902
  1   283     -0.48952    1.26527
  1   284     -0.44634    1.05581
  1   285     -0.42502    0.94930


Fermi level: -0.43517

No gap

Forces in eV/Ang:
  0 Pd    0.01778   -0.01821   -0.03369
  1 Pd    0.02598   -0.01154    0.00560
  2 Pd   -0.03599   -0.01027    0.00102
  3 Pd   -0.01054    0.00867    0.01610
  4 Pd   -0.01114   -0.00086    0.00070
  5 Pd    0.00216    0.00122    0.01152
  6 Pd    0.00595   -0.00600    0.03058
  7 Pd    0.00733    0.00659   -0.02520
  8 Au   -0.00813    0.01913   -0.00381
  9 Pd   -0.00848    0.00271    0.01148
 10 Pd   -0.00031    0.00192   -0.02245
 11 Pd    0.02421    0.00257   -0.04257
 12 Au    0.02150    0.00321    0.04384
 13 Au   -0.01069   -0.01841    0.01881
 14 Au   -0.00655   -0.04924    0.00917
 15 Pd    0.00281   -0.00310    0.00121
 16 Pd    0.01198    0.00343   -0.02440
 17 Pd   -0.01259    0.01756   -0.00176
 18 Pd   -0.01031    0.01558   -0.01598
 19 Pd   -0.01604    0.01333   -0.00287
 20 Pd    0.01235   -0.00211   -0.00699
 21 Pd   -0.00805   -0.01526   -0.01258
 22 Pd    0.01620   -0.00228   -0.01438
 23 Pd    0.00419    0.01204   -0.02020
 24 Au    0.01054    0.00561    0.02149
 25 Pd   -0.00647    0.01158    0.03628
 26 Pd   -0.01014    0.00229   -0.00732
 27 Pd    0.02577    0.02153    0.00301
 28 Pd   -0.00985    0.00409    0.01573
 29 Pd   -0.02237    0.01506   -0.02663
 30 Pd    0.02837   -0.01532   -0.03122
 31 Au    0.01698   -0.00949    0.04223
 32 Au   -0.00178   -0.02277    0.05927
 33 Pd    0.00062   -0.00144   -0.02816
 34 Pd   -0.02119   -0.00427   -0.01773
 35 Au   -0.01492    0.01371    0.01844
 36 Pd    0.00526   -0.01511   -0.04068
 37 Pd    0.00466    0.00988    0.02600

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.367816    0.024989   10.180514    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102811    2.163885   10.148669    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.617286    4.050007   10.835551    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810002    1.825524   10.857513    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242493    3.647453   11.608257    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476152    1.460674   11.592234    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928992    3.314069   12.493216    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132502    1.114492   12.535874    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.701633    2.940432   13.295503    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886595    0.726698   13.306052    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366988    2.583755   14.130448    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580778    0.357741   14.116895    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.060865    2.195919   15.002289    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.234361   -0.014089   14.980158    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.832668    1.821421   15.854771    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.636166    4.028679   15.827895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.529141    1.460868   16.613793    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310942    3.656638   16.593009    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206042    1.122275   17.592231    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972485    3.289225   17.605751    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912725    0.724429   18.327841    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697144    2.917476   18.304112    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587063    0.384557   19.034770    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.333911    2.585962   18.985770    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.878392    4.361084    9.981224    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692865    6.594050   10.071798    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.364687    6.238616   10.846142    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.000910    5.827668   11.616798    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745044    5.507489   12.477009    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502676    5.145092   13.307160    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.137801    4.764080   14.120413    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.688777    6.569730   15.026750    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.848054    4.397329   15.034737    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.446240    6.203640   15.804029    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.121097    5.898274   16.717520    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.748177    5.513942   17.686939    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478760    5.142195   18.252937    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.066020    4.748019   18.961508    ( 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 23:33:17  -108.587406  -3.17
iter:   2 23:33:44  -109.748557  -3.13  -2.79
iter:   3 23:34:12  -108.529338  -3.42  -2.17
iter:   4 23:34:38  -108.518189  -4.37  -3.13
iter:   5 23:35:05  -108.517988c -5.08  -3.52
iter:   6 23:35:32  -108.517054c -5.41  -3.59
iter:   7 23:35:59  -108.517023c -5.40  -3.70
iter:   8 23:36:26  -108.516836c -5.98  -3.92
iter:   9 23:36:53  -108.516814c -6.09  -4.03c
iter:  10 23:37:20  -108.516880c -6.32  -4.15c
iter:  11 23:37:47  -108.516757c -6.67  -4.07c
iter:  12 23:38:14  -108.516774c -6.84  -4.31c
iter:  13 23:38:41  -108.516685c -7.16  -4.51c
iter:  14 23:39:09  -108.516730c -7.17  -4.54c
iter:  15 23:39:37  -108.516730c -7.45c -4.69c

Converged after 15 iterations.

Dipole moment: (1.112512, 0.156214, -0.011576) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -188.476876
Potential:      +28.016784
External:        +0.000000
XC:             +55.686213
Entropy (-ST):   -2.029429
Local:           -2.728137
--------------------------
Free energy:   -109.531444
Extrapolated:  -108.516730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51888    1.39314
  0   283     -0.48263    1.23009
  0   284     -0.46086    1.12476
  0   285     -0.43921    1.01716

  1   282     -0.50606    1.33763
  1   283     -0.49004    1.26483
  1   284     -0.44603    1.05124
  1   285     -0.42616    0.95198


Fermi level: -0.43578

No gap

Forces in eV/Ang:
  0 Pd    0.00217   -0.00530   -0.01401
  1 Pd    0.00962    0.00606    0.00391
  2 Pd   -0.00326   -0.00240    0.00613
  3 Pd    0.00288   -0.00319    0.01799
  4 Pd    0.00200    0.01359   -0.00758
  5 Pd    0.00467   -0.00284   -0.00451
  6 Pd   -0.00885   -0.00241    0.01158
  7 Pd   -0.00029    0.00534   -0.00340
  8 Au    0.00718   -0.00353    0.00675
  9 Pd    0.00136   -0.00207    0.01485
 10 Pd    0.01831    0.00480   -0.00250
 11 Pd    0.00967   -0.00336   -0.01778
 12 Au   -0.03019   -0.00082    0.00371
 13 Au    0.00350    0.00423   -0.00094
 14 Au    0.02208   -0.02331    0.00064
 15 Pd    0.00456   -0.01607   -0.00924
 16 Pd    0.00065    0.00579   -0.00689
 17 Pd    0.00067    0.01557    0.00053
 18 Pd   -0.01319    0.00284    0.00136
 19 Pd   -0.01387    0.00680    0.01477
 20 Pd   -0.00049    0.00099    0.00936
 21 Pd   -0.00279   -0.00459   -0.01127
 22 Pd    0.01095   -0.00208   -0.01760
 23 Pd    0.00280    0.00259   -0.01483
 24 Au   -0.01050    0.00626    0.01722
 25 Pd   -0.00279   -0.00031    0.02115
 26 Pd    0.00019   -0.00797   -0.00323
 27 Pd    0.01100    0.00633   -0.01188
 28 Pd   -0.00590    0.00867    0.02937
 29 Pd    0.00437    0.00626   -0.01061
 30 Pd   -0.00326   -0.01024   -0.01127
 31 Au   -0.00142   -0.02042    0.01736
 32 Au   -0.00366   -0.00359    0.02796
 33 Pd    0.01344   -0.00917   -0.02829
 34 Pd   -0.01971   -0.00338    0.00146
 35 Au   -0.01476    0.01740    0.01459
 36 Pd    0.00497   -0.00181   -0.02124
 37 Pd    0.00875    0.00897    0.00871

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.311    18.311   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     69.139    69.139   1.3% ||
Hamiltonian:                                12.617     0.053   0.0% |
 Atomic:                                     3.081     2.438   0.0% |
  XC Correction:                             0.643     0.643   0.0% |
 Calculate atomic Hamiltonians:              5.144     5.144   0.1% |
 Communicate:                                0.429     0.429   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.027     0.027   0.0% |
 XC 3D grid:                                 3.882     3.882   0.1% |
LCAO initialization:                        56.545     0.304   0.0% |
 LCAO eigensolver:                           5.803     0.001   0.0% |
  Calculate projections:                     0.056     0.056   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.019     0.019   0.0% |
  Orbital Layouts:                           0.382     0.382   0.0% |
  Potential matrix:                          5.268     5.268   0.1% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                              48.907    48.907   0.9% |
 Set positions (LCAO WFS):                   1.531     0.261   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.772     0.772   0.0% |
  ST tci:                                    0.354     0.354   0.0% |
  mktci:                                     0.141     0.141   0.0% |
PWDescriptor:                                0.322     0.322   0.0% |
Redistribute:                                0.682     0.682   0.0% |
SCF-cycle:                                5217.617   891.866  16.5% |------|
 Davidson:                                3615.271   747.494  13.8% |-----|
  Apply H:                                 377.752   371.080   6.9% |--|
   HMM T:                                    6.672     6.672   0.1% |
  Subspace diag:                           607.854     0.030   0.0% |
   calc_h_matrix:                          443.200    91.838   1.7% ||
    Apply H:                               351.362   344.542   6.4% |--|
     HMM T:                                  6.820     6.820   0.1% |
   diagonalize:                             21.584    21.584   0.4% |
   rotate_psi:                             143.040   143.040   2.6% ||
  calc. matrices:                         1352.098   625.815  11.6% |----|
   Apply H:                                726.283   712.925  13.2% |----|
    HMM T:                                  13.358    13.358   0.2% |
  diagonalize:                             246.729   246.729   4.6% |-|
  rotate_psi:                              283.344   283.344   5.2% |-|
 Density:                                  409.555     0.005   0.0% |
  Atomic density matrices:                   8.573     8.573   0.2% |
  Mix:                                     151.740   151.740   2.8% ||
  Multipole moments:                         0.079     0.079   0.0% |
  Pseudo density:                          249.157   249.151   4.6% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              286.532     1.103   0.0% |
  Atomic:                                   84.408    69.767   1.3% ||
   XC Correction:                           14.641    14.641   0.3% |
  Calculate atomic Hamiltonians:           110.339   110.339   2.0% ||
  Communicate:                               5.634     5.634   0.1% |
  Poisson:                                   0.738     0.738   0.0% |
  XC 3D grid:                               84.311    84.311   1.6% ||
 Orthonormalize:                            14.394     0.002   0.0% |
  calc_s_matrix:                             2.146     2.146   0.0% |
  inverse-cholesky:                          0.626     0.626   0.0% |
  projections:                               8.513     8.513   0.2% |
  rotate_psi_s:                              3.107     3.107   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      27.301    27.301   0.5% |
-------------------------------------------------------------------
Total:                                              5402.536 100.0%

Memory usage: 912.94 MiB
Date: Sun Mar 26 23:39:48 2023
