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

User:   lacmarco@node029.cluster
Date:   Sat Mar 25 01:30:47 2023
Arch:   x86_64
Pid:    65476
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: 174.64 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                   
                   PAu                         
              Pd             Pd    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   PAu    Au                   
              Pd    Au       Pd    Au          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                APd             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)

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 01:32:53  -140.568913
iter:   2 01:33:32  -134.374879  -1.31  -1.20
iter:   3 01:34:20  -142.064268  -1.50  -1.25
iter:   4 01:35:03  -125.850119  -1.46  -1.22
iter:   5 01:35:42  -119.743224  -0.68  -1.33
iter:   6 01:36:26  -114.648616  -1.53  -1.63
iter:   7 01:37:10  -111.288595  -2.07  -1.79
iter:   8 01:37:54  -109.810390  -1.88  -1.83
iter:   9 01:38:28  -110.506239  -2.37  -1.94
iter:  10 01:39:00  -108.984738  -2.48  -1.95
iter:  11 01:39:32  -108.799894  -2.88  -2.11
iter:  12 01:40:04  -108.695672  -2.97  -2.22
iter:  13 01:40:39  -108.689590c -3.45  -2.31
iter:  14 01:41:19  -108.877507c -3.13  -2.37
iter:  15 01:41:53  -108.548090  -3.39  -2.33
iter:  16 01:42:30  -108.473153  -3.47  -2.51
iter:  17 01:43:07  -108.460180c -3.54  -2.82
iter:  18 01:43:42  -108.456897c -4.27  -3.07
iter:  19 01:44:19  -108.459342c -4.74  -3.17
iter:  20 01:44:54  -108.453397c -4.82  -3.16
iter:  21 01:45:35  -108.453791c -5.28  -3.30
iter:  22 01:46:22  -108.452478c -5.44  -3.45
iter:  23 01:47:12  -108.452764c -5.62  -3.59
iter:  24 01:48:03  -108.452701c -5.67  -3.67
iter:  25 01:48:53  -108.452928c -6.11  -3.83
iter:  26 01:49:41  -108.452440c -6.17  -3.90
iter:  27 01:50:22  -108.453135c -6.48  -3.98
iter:  28 01:50:57  -108.452499c -6.36  -3.98
iter:  29 01:51:43  -108.452563c -7.10  -4.36c
iter:  30 01:52:37  -108.452386c -7.02  -4.45c
iter:  31 01:53:23  -108.452376c -7.35  -4.47c
iter:  32 01:54:05  -108.452378c -7.42c -4.59c

Converged after 32 iterations.

Dipole moment: (2.178113, 0.352016, -0.050797) |e|*Ang

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

Kinetic:       -175.073212
Potential:      +16.193134
External:        +0.000000
XC:             +54.178679
Entropy (-ST):   -2.082538
Local:           -2.709710
--------------------------
Free energy:   -109.493647
Extrapolated:  -108.452378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51837    1.44950
  0   283     -0.48313    1.29853
  0   284     -0.44471    1.11525
  0   285     -0.42019    0.99316

  1   282     -0.49378    1.34621
  1   283     -0.46359    1.20713
  1   284     -0.44463    1.11488
  1   285     -0.40430    0.91394


Fermi level: -0.42155

No gap

Forces in eV/Ang:
  0 Pd    0.18692    0.15021    0.52993
  1 Pd   -0.03720   -0.17433    0.27283
  2 Au    0.51941   -0.20138   -0.52065
  3 Pd    0.06041   -0.26382    0.00846
  4 Pd   -0.07595    0.02961   -0.37428
  5 Pd   -0.03609   -0.19554   -0.32818
  6 Au   -0.24244   -0.20104   -0.07970
  7 Pd   -0.13546   -0.00586   -0.55337
  8 Pd    0.08214   -0.28532    0.28981
  9 Pd    0.31605   -0.08081   -0.00409
 10 Au   -0.31688    0.25170   -0.06630
 11 Pd   -0.27354   -0.12463    0.00025
 12 Au    0.30460    0.06465    0.22971
 13 Au   -0.23115   -0.27752    0.24400
 14 Pd    0.10975   -0.00345    0.07356
 15 Pd   -0.11689    0.08457    0.04079
 16 Pd   -0.16725   -0.10408    0.13165
 17 Pd    0.10641    0.22800    0.19492
 18 Pd    0.14859   -0.07936    0.46257
 19 Pd    0.11588    0.07800    0.32144
 20 Pd    0.02751   -0.05809   -0.09236
 21 Pd   -0.18474   -0.04945   -0.14416
 22 Pd   -0.03046   -0.09505   -0.24513
 23 Au   -0.02299   -0.00261    0.05830
 24 Au   -0.25401   -0.01772   -0.72400
 25 Pd    0.06154    0.24778   -0.09765
 26 Pd    0.05951    0.15049    0.05446
 27 Pd   -0.50771    0.12754   -0.40575
 28 Au    0.20811    0.32224    0.25128
 29 Pd    0.20395    0.18899    0.20802
 30 Pd   -0.18001    0.28205    0.04185
 31 Pd    0.25546   -0.09882    0.26977
 32 Pd    0.15640   -0.00282    0.33141
 33 Pd   -0.02028    0.02878   -0.00562
 34 Pd    0.06107    0.01345    0.38668
 35 Pd    0.06803   -0.04504   -0.03807
 36 Pd   -0.04756    0.18686   -0.17742
 37 Pd   -0.17132   -0.06979   -0.55549

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298341    0.015021   10.122007    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070762    2.180779   10.096297    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.639341    4.009918   10.836174    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798609    1.805461   10.889085    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272054    3.666648   11.670037    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481207    1.445920   11.674646    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.947654    3.277214   12.518720    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163519    1.098520   12.471352    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698198    2.902418   13.374896    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.926756    0.724656   13.345506    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.350544    2.589751   14.158510    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.560046    0.353906   14.165165    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.104941    2.204677   15.007336    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.256534   -0.027752   15.008765    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803542    1.831498   15.810946    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575711    4.038512   15.807670    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.468092    1.455067   16.635981    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290290    3.686487   16.642308    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191924    1.091170   17.488298    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983486    3.305118   17.474185    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897903    0.726928   18.252030    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671510    2.926004   18.246850    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584354    0.356863   19.055979    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.379933    2.564319   19.086322    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.843913    4.394652    9.996614    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670300    6.619414   10.059249    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.388183    6.243317   10.893685    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.023711    5.874652   11.666889    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.787541    5.527754   12.551818    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.505212    5.148060   13.366717    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.159065    4.790997   14.169326    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.689693    6.584754   15.011342    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.884954    4.396142   15.017506    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380204    6.231146   15.803029    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.080588    5.863243   16.661484    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.773533    5.491026   17.438234    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480060    5.147848   18.243524    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159933    4.755814   19.024942    ( 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 01:55:14  -122.805777  -1.21
iter:   2 01:55:50  -183.435896  -0.82  -1.63
iter:   3 01:56:27  -116.021356  -1.52  -1.26
iter:   4 01:57:02  -110.087538  -1.95  -1.87
iter:   5 01:57:42  -109.256347  -2.64  -2.17
iter:   6 01:58:23  -109.035204  -2.54  -2.31
iter:   7 01:59:05  -109.167129c -3.25  -2.39
iter:   8 01:59:47  -108.823459  -3.42  -2.34
iter:   9 02:00:31  -108.787342  -3.68  -2.65
iter:  10 02:01:13  -108.770969c -3.71  -2.75
iter:  11 02:01:51  -108.767960c -4.50  -2.92
iter:  12 02:02:32  -108.764103c -4.71  -2.97
iter:  13 02:03:13  -108.767365c -4.18  -3.06
iter:  14 02:04:01  -108.764022c -4.71  -3.17
iter:  15 02:04:38  -108.761341c -5.17  -3.18
iter:  16 02:05:15  -108.760146c -4.85  -3.39
iter:  17 02:05:50  -108.760451c -5.20  -3.62
iter:  18 02:06:22  -108.759917c -5.64  -3.75
iter:  19 02:07:02  -108.760022c -5.94  -3.81
iter:  20 02:07:31  -108.759624c -6.03  -3.97
iter:  21 02:08:04  -108.760059c -6.51  -4.08c
iter:  22 02:08:37  -108.759737c -6.66  -4.02c
iter:  23 02:09:15  -108.759796c -6.47  -4.18c
iter:  24 02:09:44  -108.759834c -6.83  -4.34c
iter:  25 02:10:19  -108.759877c -7.23  -4.48c
iter:  26 02:10:48  -108.759871c -7.21  -4.54c
iter:  27 02:11:30  -108.759814c -7.43c -4.67c

Converged after 27 iterations.

Dipole moment: (1.868466, 0.948948, -0.108445) |e|*Ang

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

Kinetic:       -183.659437
Potential:      +23.534223
External:        +0.000000
XC:             +55.143023
Entropy (-ST):   -2.089189
Local:           -2.733029
--------------------------
Free energy:   -109.804409
Extrapolated:  -108.759814

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53643    1.46856
  0   283     -0.49803    1.30610
  0   284     -0.46358    1.14299
  0   285     -0.43478    1.00000

  1   282     -0.50877    1.35395
  1   283     -0.47323    1.18990
  1   284     -0.45410    1.09629
  1   285     -0.42162    0.93430


Fermi level: -0.43478

No gap

Forces in eV/Ang:
  0 Pd    0.08476    0.06564    0.12299
  1 Pd    0.04088   -0.03452   -0.02213
  2 Au   -0.04950   -0.01761   -0.20551
  3 Pd    0.07393    0.06533   -0.01802
  4 Pd   -0.04346    0.01493   -0.18908
  5 Pd   -0.08529   -0.00057   -0.16801
  6 Au    0.08548    0.22303   -0.00807
  7 Pd   -0.15613   -0.00459    0.21161
  8 Pd   -0.07773    0.06934   -0.10440
  9 Pd    0.01124    0.03111    0.04221
 10 Au    0.16383   -0.10005    0.02911
 11 Pd    0.04430    0.03314    0.02581
 12 Au   -0.14297   -0.10095    0.05580
 13 Au   -0.00498    0.15615    0.03012
 14 Pd    0.04849   -0.01289    0.07260
 15 Pd    0.03475   -0.00525    0.07409
 16 Pd    0.05984    0.02131   -0.00667
 17 Pd    0.02222   -0.06085   -0.07933
 18 Pd    0.04731    0.00164    0.22109
 19 Pd    0.06526   -0.00516    0.24376
 20 Pd    0.01627    0.01067    0.00876
 21 Pd   -0.04537   -0.00483   -0.02387
 22 Pd   -0.04099   -0.00191   -0.09620
 23 Au   -0.10741   -0.00114    0.01596
 24 Au    0.02140   -0.04588   -0.10928
 25 Pd    0.09071   -0.09013   -0.00200
 26 Pd   -0.06441    0.01394   -0.05575
 27 Pd   -0.08314   -0.10315   -0.10579
 28 Au   -0.00917   -0.15575   -0.14090
 29 Pd   -0.02063   -0.02416   -0.05359
 30 Pd   -0.00319   -0.05101    0.01177
 31 Pd    0.02272    0.06422    0.11118
 32 Pd    0.00464   -0.02337    0.04635
 33 Pd    0.04737   -0.00504    0.02045
 34 Pd    0.13499    0.06487    0.19434
 35 Pd    0.03415   -0.00755    0.09843
 36 Pd   -0.09355    0.05335   -0.07437
 37 Pd   -0.12774   -0.03626   -0.21143

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310585    0.024594   10.144091    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074542    2.174154   10.098469    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.642681    4.004661   10.805361    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807575    1.808091   10.887287    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266108    3.668749   11.643436    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471423    1.442596   11.651082    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.952810    3.297868   12.516521    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144450    1.097929   12.484898    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691201    2.905120   13.368494    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.933240    0.726656   13.349982    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.362893    2.583180   14.160537    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.560250    0.355394   14.167947    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.094634    2.194888   15.017176    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.252140   -0.015574   15.016079    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.810594    1.830052   15.819990    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577502    4.039358   15.816327    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.471743    1.455624   16.637460    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294459    3.683741   16.637021    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199497    1.090023   17.519819    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992445    3.305864   17.505792    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900113    0.727107   18.251432    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663542    2.924659   18.241875    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579433    0.355071   19.041532    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.367986    2.564153   19.089013    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.841978    4.389417    9.972767    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681092    6.613846   10.057405    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382243    6.247329   10.888593    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006287    5.865677   11.648729    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.790027    5.516365   12.540843    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506395    5.148613   13.364420    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.155717    4.790213   14.171291    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.696402    6.590018   15.027814    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888063    4.393580   15.028027    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384966    6.231084   15.805136    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096139    5.870451   16.688859    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778345    5.489461   17.448195    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469195    5.156709   18.232557    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143323    4.750745   18.992910    ( 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 02:12:16  -112.414579  -1.97
iter:   2 02:13:06  -138.943199  -1.39  -1.92
iter:   3 02:13:48  -111.226346  -1.95  -1.50
iter:   4 02:14:24  -109.042724  -2.47  -2.13
iter:   5 02:14:58  -108.900034  -3.31  -2.61
iter:   6 02:15:29  -108.848915c -3.45  -2.76
iter:   7 02:15:58  -108.843248c -4.42  -2.95
iter:   8 02:16:30  -108.857940c -4.30  -3.04
iter:   9 02:17:03  -108.841804c -4.54  -2.92
iter:  10 02:17:36  -108.833301c -4.81  -3.09
iter:  11 02:18:07  -108.833132c -5.33  -3.34
iter:  12 02:18:42  -108.831398c -5.20  -3.41
iter:  13 02:19:17  -108.831307c -5.27  -3.55
iter:  14 02:19:51  -108.831243c -5.77  -3.65
iter:  15 02:20:27  -108.831192c -5.96  -3.74
iter:  16 02:20:59  -108.831182c -5.86  -3.91
iter:  17 02:21:36  -108.831125c -6.41  -3.99
iter:  18 02:22:10  -108.830976c -6.31  -4.14c
iter:  19 02:22:39  -108.831172c -6.72  -4.30c
iter:  20 02:23:14  -108.830959c -7.10  -4.25c
iter:  21 02:23:51  -108.831031c -7.24  -4.41c
iter:  22 02:24:27  -108.831004c -7.19  -4.54c
iter:  23 02:25:11  -108.831033c -7.38  -4.72c
iter:  24 02:25:59  -108.831039c -7.74c -4.83c

Converged after 24 iterations.

Dipole moment: (0.995581, 0.134444, -0.009687) |e|*Ang

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

Kinetic:       -186.628697
Potential:      +25.970610
External:        +0.000000
XC:             +55.580255
Entropy (-ST):   -2.081793
Local:           -2.712310
--------------------------
Free energy:   -109.871935
Extrapolated:  -108.831039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54640    1.47476
  0   283     -0.50677    1.30769
  0   284     -0.47244    1.14535
  0   285     -0.44261    0.99721

  1   282     -0.51832    1.35902
  1   283     -0.47944    1.17939
  1   284     -0.46289    1.09828
  1   285     -0.42693    0.91902


Fermi level: -0.44317

No gap

Forces in eV/Ang:
  0 Pd    0.07446    0.02821    0.01673
  1 Pd    0.06181   -0.02501    0.03632
  2 Au   -0.06628    0.00344   -0.13637
  3 Pd   -0.01107    0.06838   -0.02519
  4 Pd   -0.03119   -0.03781   -0.09441
  5 Pd   -0.05059    0.04327   -0.05755
  6 Au   -0.02742    0.04160    0.02053
  7 Pd    0.01422    0.02547    0.17226
  8 Pd    0.05305    0.05910   -0.05268
  9 Pd   -0.09215    0.04832    0.03163
 10 Au   -0.02931    0.01456   -0.07640
 11 Pd    0.05984    0.03896   -0.02126
 12 Au    0.04418   -0.01054    0.04829
 13 Au    0.05562   -0.07567    0.03006
 14 Pd   -0.01182    0.01809   -0.00295
 15 Pd    0.05130   -0.03429   -0.03591
 16 Pd    0.07178    0.03399    0.00113
 17 Pd    0.01206   -0.06652   -0.07400
 18 Pd    0.01677    0.03186    0.15691
 19 Pd    0.00936   -0.02928    0.10005
 20 Pd    0.00852    0.02984    0.06367
 21 Pd    0.01817    0.00399    0.03586
 22 Pd   -0.03732    0.02768   -0.02226
 23 Au   -0.10620    0.02016   -0.00141
 24 Au    0.03367   -0.03528   -0.05887
 25 Pd    0.03614   -0.03630    0.03737
 26 Pd   -0.06990   -0.00661   -0.04315
 27 Pd   -0.01965   -0.06172   -0.01046
 28 Au   -0.02169   -0.01176   -0.05104
 29 Pd   -0.03571   -0.07656   -0.06046
 30 Pd    0.06214   -0.02251    0.00445
 31 Pd   -0.05257   -0.00410   -0.01449
 32 Pd   -0.04687    0.00744    0.02524
 33 Pd    0.07222   -0.03220   -0.02835
 34 Pd    0.13279    0.05187    0.03063
 35 Pd    0.00487    0.00069    0.09790
 36 Pd   -0.05356   -0.00794   -0.01683
 37 Pd   -0.12776   -0.02771   -0.03867

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.329442    0.034831   10.161991    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085410    2.165622   10.107411    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.638816    4.000866   10.765189    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810784    1.817411   10.882674    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257833    3.664306   11.612944    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458695    1.445820   11.628050    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.949040    3.312439   12.517864    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136154    1.101446   12.512712    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696555    2.912882   13.359947    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.925207    0.734236   13.356909    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.361680    2.584397   14.149375    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.567014    0.360924   14.166082    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.098983    2.189104   15.031278    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.256403   -0.023544   15.026319    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813192    1.832059   15.824580    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585114    4.035319   15.815452    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482920    1.460130   16.639501    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299241    3.674333   16.624956    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207015    1.093594   17.562937    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999229    3.302476   17.539107    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902717    0.731204   18.259971    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.660806    2.924176   18.243625    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571125    0.357559   19.028998    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.345903    2.567101   19.090618    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.843911    4.381377    9.945930    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692345    6.607816   10.061312    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369295    6.249596   10.880062    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.990403    5.853089   11.634772    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.789773    5.511873   12.529986    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503349    5.138946   13.355971    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.161923    4.788894   14.173287    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.693938    6.591089   15.035983    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883847    4.393436   15.039859    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398034    6.226430   15.801818    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.124332    5.881923   16.710180    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782015    5.488410   17.467521    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.455393    5.161448   18.223128    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.114412    4.743476   18.966631    ( 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 02:27:00  -110.780686  -1.97
iter:   2 02:27:37  -124.769565  -1.68  -2.05
iter:   3 02:28:30  -109.896007  -2.16  -1.65
iter:   4 02:29:13  -108.958009  -2.77  -2.29
iter:   5 02:29:51  -108.910812  -3.50  -2.77
iter:   6 02:30:33  -108.912367c -3.81  -2.86
iter:   7 02:31:24  -108.887158c -4.40  -2.89
iter:   8 02:32:01  -108.882298c -4.32  -3.07
iter:   9 02:32:42  -108.881289c -4.67  -3.22
iter:  10 02:33:41  -108.879867c -5.11  -3.33
iter:  11 02:34:45  -108.878819c -4.99  -3.44
iter:  12 02:35:41  -108.878313c -5.42  -3.64
iter:  13 02:36:27  -108.878803c -5.69  -3.71
iter:  14 02:37:06  -108.878048c -5.95  -3.88
iter:  15 02:37:40  -108.877992c -5.94  -3.67
iter:  16 02:38:18  -108.878077c -6.22  -4.11c
iter:  17 02:39:00  -108.878210c -6.62  -4.23c
iter:  18 02:39:41  -108.878136c -6.88  -4.29c
iter:  19 02:40:24  -108.878173c -6.91  -4.40c
iter:  20 02:41:09  -108.878217c -7.22  -4.51c
iter:  21 02:41:49  -108.878085c -7.36  -4.55c
iter:  22 02:42:28  -108.878134c -7.59c -4.68c

Converged after 22 iterations.

Dipole moment: (0.404973, 0.198208, -0.014546) |e|*Ang

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

Kinetic:       -189.618003
Potential:      +28.402871
External:        +0.000000
XC:             +56.080585
Entropy (-ST):   -2.069480
Local:           -2.708846
--------------------------
Free energy:   -109.912874
Extrapolated:  -108.878134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55880    1.47783
  0   283     -0.51810    1.30652
  0   284     -0.48512    1.15062
  0   285     -0.45276    0.99001

  1   282     -0.53061    1.36204
  1   283     -0.48912    1.17011
  1   284     -0.47681    1.10981
  1   285     -0.43362    0.89466


Fermi level: -0.45476

No gap

Forces in eV/Ang:
  0 Pd    0.04750    0.00123   -0.00779
  1 Pd    0.05069   -0.01056    0.05190
  2 Au   -0.04442    0.01436   -0.06841
  3 Pd   -0.06457    0.03265    0.00087
  4 Pd   -0.02614   -0.05303   -0.02349
  5 Pd    0.02188    0.00486    0.00912
  6 Au   -0.02604   -0.04315    0.01559
  7 Pd    0.04751    0.01395    0.06423
  8 Pd   -0.00706    0.02679   -0.03346
  9 Pd   -0.02510    0.02855    0.00712
 10 Au    0.01074   -0.00989   -0.05434
 11 Pd    0.01099   -0.00514   -0.05017
 12 Au    0.02033    0.02278    0.06558
 13 Au    0.04826   -0.02547    0.01902
 14 Pd    0.01289   -0.00228   -0.01940
 15 Pd   -0.00184   -0.00312   -0.05197
 16 Pd    0.05515   -0.00195   -0.04372
 17 Pd    0.01830   -0.03571   -0.04886
 18 Pd    0.00762    0.05068    0.04960
 19 Pd   -0.03344   -0.01042   -0.00167
 20 Pd    0.00691    0.00385    0.04018
 21 Pd    0.02662    0.01720    0.03896
 22 Pd   -0.02207    0.00676    0.02149
 23 Au   -0.06603    0.03203    0.01111
 24 Au    0.01281   -0.00057    0.00310
 25 Pd   -0.02354    0.01814    0.03657
 26 Pd   -0.03440    0.00177    0.00469
 27 Pd    0.02661    0.01832    0.01443
 28 Au   -0.03066    0.01366   -0.01271
 29 Pd    0.00251    0.02024   -0.07597
 30 Pd    0.01691   -0.02451   -0.02291
 31 Pd   -0.02306   -0.05439   -0.00498
 32 Pd    0.01116   -0.01833    0.01833
 33 Pd    0.03269   -0.01091   -0.05189
 34 Pd    0.03159    0.00785   -0.01653
 35 Pd    0.01160   -0.00392    0.04801
 36 Pd   -0.00890   -0.02755   -0.00386
 37 Pd   -0.08968    0.00225    0.06292

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.342980    0.039428   10.170022    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095619    2.160694   10.117352    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.633020    4.000712   10.739795    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804463    1.824299   10.881392    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251050    3.656417   11.596974    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456810    1.446342   11.618952    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.945373    3.313757   12.519795    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136830    1.104048   12.530078    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695456    2.918598   13.352382    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.921564    0.740228   13.360370    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.365065    2.582235   14.139664    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569822    0.361638   14.159281    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.101011    2.189024   15.045796    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.262911   -0.026695   15.033019    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.817114    1.831901   15.824852    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586826    4.034233   15.809864    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493653    1.460885   16.634354    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303818    3.666940   16.614589    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211472    1.101101   17.586478    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998083    3.300500   17.553196    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904743    0.732640   18.267250    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662054    2.926122   18.248250    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565154    0.358594   19.025934    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.329303    2.572165   19.093128    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.845460    4.378392    9.934659    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693897    6.608089   10.066781    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360453    6.251330   10.877799    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.986405    5.851080   11.629483    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.786197    5.510771   12.523799    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503462    5.139868   13.343295    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.164800    4.785342   14.171013    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.691822    6.584770   15.040780    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885233    4.390343   15.047569    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.406470    6.223882   15.794306    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.138324    5.887090   16.718702    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785502    5.487265   17.480533    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.448772    5.160709   18.218039    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.091886    4.741035   18.962281    ( 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 02:43:27  -109.194062  -2.46
iter:   2 02:44:07  -110.288193  -2.64  -2.46
iter:   3 02:44:48  -109.319628  -2.91  -2.18
iter:   4 02:45:33  -108.913766  -3.64  -2.38
iter:   5 02:46:21  -108.899498  -4.25  -3.05
iter:   6 02:47:06  -108.897527c -4.67  -3.18
iter:   7 02:47:56  -108.894918c -4.69  -3.31
iter:   8 02:48:41  -108.894412c -5.14  -3.46
iter:   9 02:49:28  -108.894942c -5.39  -3.58
iter:  10 02:50:09  -108.893890c -5.53  -3.68
iter:  11 02:50:49  -108.893994c -5.68  -3.60
iter:  12 02:51:41  -108.893852c -6.06  -3.92
iter:  13 02:52:27  -108.893864c -6.39  -4.03c
iter:  14 02:53:06  -108.893711c -6.19  -4.10c
iter:  15 02:53:48  -108.893634c -6.62  -4.22c
iter:  16 02:54:31  -108.893754c -6.96  -4.31c
iter:  17 02:55:24  -108.893566c -7.14  -4.32c
iter:  18 02:56:07  -108.893631c -7.11  -4.33c
iter:  19 02:56:49  -108.893626c -7.42c -4.51c

Converged after 19 iterations.

Dipole moment: (0.341015, 0.315216, -0.027329) |e|*Ang

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

Kinetic:       -190.928558
Potential:      +29.462077
External:        +0.000000
XC:             +56.301241
Entropy (-ST):   -2.062408
Local:           -2.697181
--------------------------
Free energy:   -109.924830
Extrapolated:  -108.893626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56529    1.47886
  0   283     -0.52428    1.30629
  0   284     -0.49205    1.15405
  0   285     -0.45767    0.98339

  1   282     -0.53775    1.36599
  1   283     -0.49490    1.16793
  1   284     -0.48420    1.11550
  1   285     -0.43720    0.88161


Fermi level: -0.46099

No gap

Forces in eV/Ang:
  0 Pd    0.01180   -0.00537   -0.01575
  1 Pd    0.00638    0.00701    0.01510
  2 Au   -0.00906   -0.00298   -0.00765
  3 Pd   -0.01774   -0.00720    0.01674
  4 Pd   -0.00782   -0.01358    0.00686
  5 Pd    0.01750   -0.00402    0.02356
  6 Au   -0.02557   -0.02089    0.03379
  7 Pd    0.04423   -0.00801   -0.00929
  8 Pd    0.01346    0.00474   -0.01283
  9 Pd   -0.00450    0.00066    0.01989
 10 Au   -0.03148    0.01722   -0.03033
 11 Pd    0.01208   -0.00227   -0.03264
 12 Au    0.04230   -0.00218    0.03014
 13 Au    0.01883   -0.02892    0.01017
 14 Pd    0.02102   -0.02265    0.00014
 15 Pd    0.01134   -0.00881   -0.04601
 16 Pd    0.00106   -0.01165   -0.02264
 17 Pd   -0.01459    0.02920    0.01963
 18 Pd   -0.00758    0.01822   -0.00161
 19 Pd   -0.01910    0.02145   -0.02610
 20 Pd    0.01094   -0.00884   -0.00957
 21 Pd   -0.00445   -0.00026   -0.00843
 22 Pd   -0.00140   -0.00936    0.00284
 23 Au   -0.02605    0.01357   -0.00020
 24 Au   -0.01491    0.02124    0.02691
 25 Pd   -0.03333    0.02753    0.02025
 26 Pd    0.01359    0.00388    0.00847
 27 Pd    0.02898    0.01969    0.02628
 28 Au   -0.02036    0.00841    0.01998
 29 Pd    0.00192    0.01080   -0.04192
 30 Pd    0.00846    0.00675   -0.03668
 31 Pd    0.00823   -0.02512   -0.00189
 32 Pd    0.00991   -0.01325   -0.00253
 33 Pd    0.00114    0.00251   -0.02450
 34 Pd   -0.03993   -0.02372   -0.01487
 35 Pd   -0.00691    0.00157   -0.00073
 36 Pd    0.02392   -0.01401   -0.02367
 37 Pd   -0.03160    0.01832    0.04804

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.345481    0.039221   10.168726    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097425    2.161150   10.119513    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.630690    4.000625   10.736787    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801954    1.824639   10.883093    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249531    3.654174   11.596285    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458520    1.446077   11.620704    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.942931    3.312423   12.523676    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141380    1.103375   12.531845    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696173    2.920171   13.349578    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920602    0.741012   13.362909    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.363188    2.583077   14.135771    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571742    0.361588   14.155117    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.104717    2.188440   15.050363    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.265817   -0.028952   15.034481    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.819872    1.829326   15.825004    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588298    4.033164   15.804546    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495161    1.459787   16.631060    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302636    3.668971   16.615265    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211013    1.103951   17.588305    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995845    3.302571   17.551799    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906128    0.731844   18.266971    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.661805    2.926375   18.247893    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564389    0.357727   19.026090    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.324722    2.574145   19.093369    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.844347    4.380383    9.937311    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690485    6.610609   10.069597    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360900    6.251789   10.878396    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.989705    5.852752   11.632067    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.783318    5.510646   12.524645    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503467    5.141133   13.337050    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166044    4.785154   14.166734    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.692359    6.581660   15.041111    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886452    4.388445   15.047716    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407439    6.223936   15.790960    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.135376    5.885079   16.717924    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785145    5.487342   17.481906    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.450611    5.159002   18.215023    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.086271    4.742851   18.967392    ( 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 02:57:59  -108.934624  -3.47
iter:   2 02:58:42  -109.926521  -3.21  -2.83
iter:   3 02:59:24  -108.898983  -3.57  -2.21
iter:   4 03:00:03  -108.898798  -4.53  -3.52
iter:   5 03:00:45  -108.897417c -5.40  -3.41
iter:   6 03:01:33  -108.897462c -5.59  -3.62
iter:   7 03:02:23  -108.897042c -5.70  -3.85
iter:   8 03:03:21  -108.897030c -6.14  -3.96
iter:   9 03:04:21  -108.897245c -6.30  -4.10c
iter:  10 03:05:07  -108.897107c -6.55  -4.22c
iter:  11 03:05:49  -108.897207c -6.84  -4.40c
iter:  12 03:06:28  -108.897016c -7.09  -4.32c
iter:  13 03:07:09  -108.897008c -7.22  -4.65c
iter:  14 03:07:47  -108.897008c -7.59c -4.83c

Converged after 14 iterations.

Dipole moment: (0.534141, 0.420845, -0.040620) |e|*Ang

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

Kinetic:       -190.624049
Potential:      +29.206429
External:        +0.000000
XC:             +56.257006
Entropy (-ST):   -2.062580
Local:           -2.705104
--------------------------
Free energy:   -109.928298
Extrapolated:  -108.897008

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56529    1.47865
  0   283     -0.52409    1.30519
  0   284     -0.49236    1.15531
  0   285     -0.45736    0.98160

  1   282     -0.53787    1.36627
  1   283     -0.49427    1.16462
  1   284     -0.48432    1.11585
  1   285     -0.43718    0.88124


Fermi level: -0.46105

No gap

Forces in eV/Ang:
  0 Pd    0.00056    0.00413   -0.00672
  1 Pd    0.00105    0.01373    0.00698
  2 Au    0.00099   -0.00239   -0.00932
  3 Pd   -0.00209   -0.00337    0.01224
  4 Pd   -0.00619   -0.00481   -0.01011
  5 Pd    0.01059   -0.00184   -0.00208
  6 Au   -0.01250   -0.01498    0.01773
  7 Pd    0.01392    0.00504    0.00494
  8 Pd   -0.00039   -0.00212   -0.01302
  9 Pd    0.00856   -0.00244    0.01735
 10 Au    0.01584    0.00607   -0.00071
 11 Pd    0.00896    0.00086   -0.01792
 12 Au   -0.00203   -0.00100    0.02235
 13 Au    0.00587    0.00460    0.01765
 14 Pd    0.02075   -0.00982    0.00028
 15 Pd    0.00544   -0.00573   -0.02422
 16 Pd    0.00845   -0.00437   -0.00908
 17 Pd   -0.00572    0.00774   -0.00270
 18 Pd   -0.00930    0.00677    0.01349
 19 Pd   -0.00784    0.01482   -0.00125
 20 Pd   -0.00260   -0.00210   -0.00350
 21 Pd   -0.01324    0.00232   -0.01206
 22 Pd   -0.00047    0.00606   -0.00330
 23 Au   -0.01600   -0.00268    0.00184
 24 Au   -0.01552    0.00628    0.01964
 25 Pd   -0.00126    0.00980    0.01335
 26 Pd    0.00386    0.00006   -0.00804
 27 Pd    0.00943    0.01115    0.00539
 28 Au    0.00227   -0.00349    0.01731
 29 Pd    0.00318    0.00791   -0.03045
 30 Pd   -0.00959   -0.00556   -0.01009
 31 Pd    0.01130   -0.01694    0.01141
 32 Pd    0.01192   -0.01359    0.01578
 33 Pd    0.00353   -0.00161   -0.02825
 34 Pd   -0.01923   -0.01466   -0.00297
 35 Pd   -0.00316    0.00346    0.00025
 36 Pd   -0.00801   -0.00416   -0.02320
 37 Pd   -0.01678    0.01006    0.03270

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.682    19.682   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     75.141    75.141   1.3% ||
Hamiltonian:                                13.668     0.099   0.0% |
 Atomic:                                     1.815     1.053   0.0% |
  XC Correction:                             0.762     0.762   0.0% |
 Calculate atomic Hamiltonians:              6.338     6.338   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 5.343     5.343   0.1% |
LCAO initialization:                        64.521     0.409   0.0% |
 LCAO eigensolver:                           4.780     0.002   0.0% |
  Calculate projections:                     0.020     0.020   0.0% |
  DenseAtomicCorrection:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                 0.771     0.771   0.0% |
  Orbital Layouts:                           0.255     0.255   0.0% |
  Potential matrix:                          3.682     3.682   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              57.871    57.871   1.0% |
 Set positions (LCAO WFS):                   1.461     0.535   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.615     0.615   0.0% |
  ST tci:                                    0.239     0.239   0.0% |
  mktci:                                     0.070     0.070   0.0% |
PWDescriptor:                                0.613     0.613   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                5625.439    99.148   1.7% ||
 Davidson:                                4784.574   890.092  15.3% |-----|
  Apply H:                                 505.722   494.368   8.5% |--|
   HMM T:                                   11.354    11.354   0.2% |
  Subspace diag:                           865.973     0.039   0.0% |
   calc_h_matrix:                          651.719   142.115   2.4% ||
    Apply H:                               509.604   496.855   8.5% |--|
     HMM T:                                 12.749    12.749   0.2% |
   diagonalize:                             19.690    19.690   0.3% |
   rotate_psi:                             194.525   194.525   3.3% ||
  calc. matrices:                         1837.379   830.369  14.2% |-----|
   Apply H:                               1007.010   984.985  16.9% |------|
    HMM T:                                  22.024    22.024   0.4% |
  diagonalize:                             370.882   370.882   6.4% |--|
  rotate_psi:                              314.527   314.527   5.4% |-|
 Density:                                  445.836     0.008   0.0% |
  Atomic density matrices:                   1.382     1.382   0.0% |
  Mix:                                     182.801   182.801   3.1% ||
  Multipole moments:                         0.111     0.111   0.0% |
  Pseudo density:                          261.534   261.527   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              279.678     1.811   0.0% |
  Atomic:                                   40.341    21.251   0.4% |
   XC Correction:                           19.089    19.089   0.3% |
  Calculate atomic Hamiltonians:           133.415   133.415   2.3% ||
  Communicate:                               0.303     0.303   0.0% |
  Poisson:                                   1.055     1.055   0.0% |
  XC 3D grid:                              102.753   102.753   1.8% ||
 Orthonormalize:                            16.201     0.003   0.0% |
  calc_s_matrix:                             2.564     2.564   0.0% |
  inverse-cholesky:                          0.654     0.654   0.0% |
  projections:                               9.357     9.357   0.2% |
  rotate_psi_s:                              3.623     3.623   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.122    34.122   0.6% |
-------------------------------------------------------------------
Total:                                              5833.216 100.0%

Memory usage: 922.29 MiB
Date: Sat Mar 25 03:08:00 2023
