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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 02:11:41 2023
Arch:   x86_64
Pid:    67217
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 ...

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

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

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: 176.78 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      Au     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Au             Pd                   
                   PPd    Pd                   
              Pd    Pd       Pd    Pd          
              Pd      Pd     Pd                
        Au             Pd             Pd       
                PAu             Pd             
           Au                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     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 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Au     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 Pd     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 Pd    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 Au     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 02:13:36  -141.447896
iter:   2 02:14:17  -131.783630  -1.29  -1.20
iter:   3 02:14:54  -125.973711  -1.59  -1.27
iter:   4 02:15:29  -129.405841  -0.64  -1.31
iter:   5 02:16:06  -116.620587  -1.26  -1.50
iter:   6 02:16:49  -112.328885  -2.02  -1.73
iter:   7 02:17:30  -110.818454  -2.17  -1.81
iter:   8 02:18:09  -109.973831  -2.43  -1.88
iter:   9 02:18:53  -109.712163  -2.48  -1.98
iter:  10 02:19:35  -109.402447  -2.72  -2.06
iter:  11 02:20:15  -109.263636  -3.12  -2.17
iter:  12 02:20:58  -108.996576  -2.87  -2.23
iter:  13 02:21:40  -108.838572  -2.80  -2.37
iter:  14 02:22:24  -108.828220c -3.64  -2.60
iter:  15 02:23:06  -108.810138c -3.84  -2.67
iter:  16 02:23:47  -108.830788c -3.78  -2.83
iter:  17 02:24:30  -108.816220c -4.21  -2.80
iter:  18 02:25:10  -108.804762c -4.85  -2.91
iter:  19 02:25:52  -108.804767c -4.86  -3.07
iter:  20 02:26:36  -108.804180c -4.85  -3.15
iter:  21 02:27:17  -108.804103c -5.18  -3.30
iter:  22 02:27:59  -108.804076c -5.43  -3.44
iter:  23 02:28:40  -108.808131c -5.44  -3.52
iter:  24 02:29:22  -108.803540c -5.25  -3.31
iter:  25 02:30:04  -108.803315c -5.90  -3.74
iter:  26 02:30:45  -108.803277c -5.93  -3.85
iter:  27 02:31:26  -108.803118c -6.27  -4.00c
iter:  28 02:32:09  -108.803062c -6.66  -4.20c
iter:  29 02:32:53  -108.802975c -6.65  -4.30c
iter:  30 02:33:35  -108.803045c -7.08  -4.37c
iter:  31 02:34:16  -108.802984c -7.38  -4.23c
iter:  32 02:34:56  -108.802988c -7.65c -4.45c

Converged after 32 iterations.

Dipole moment: (-2.649029, -0.075871, 0.035932) |e|*Ang

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

Kinetic:       -181.213820
Potential:      +21.207639
External:        +0.000000
XC:             +54.938847
Entropy (-ST):   -2.098829
Local:           -2.686241
--------------------------
Free energy:   -109.852403
Extrapolated:  -108.802988

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54110    1.43897
  0   283     -0.52090    1.35395
  0   284     -0.48896    1.20719
  0   285     -0.47827    1.15552

  1   282     -0.51910    1.34605
  1   283     -0.47635    1.14611
  1   284     -0.46225    1.07655
  1   285     -0.43773    0.95410


Fermi level: -0.44691

No gap

Forces in eV/Ang:
  0 Au    0.20715   -0.07978    0.04046
  1 Pd    0.09762    0.08889    0.32272
  2 Pd    0.03276    0.28715    0.01525
  3 Au   -0.02119    0.09844   -0.65663
  4 Pd    0.05251    0.17914   -0.14204
  5 Au    0.03339    0.03504   -0.49997
  6 Pd   -0.25723    0.31864    0.03742
  7 Pd   -0.06700    0.11709    0.11675
  8 Pd    0.18580    0.35532    0.13770
  9 Au   -0.19240   -0.23074    0.02812
 10 Pd    0.02359   -0.00743    0.10455
 11 Pd    0.31186   -0.15934    0.01165
 12 Pd   -0.18263   -0.00093   -0.13073
 13 Pd    0.01615   -0.02118    0.04141
 14 Au   -0.03934    0.32996    0.14776
 15 Pd   -0.20155    0.05039   -0.11200
 16 Pd    0.18168   -0.12723   -0.10840
 17 Au    0.24443   -0.12499   -0.02147
 18 Pd    0.19196   -0.25278    0.20125
 19 Pd    0.14771    0.07298    0.32575
 20 Pd   -0.16035   -0.04444    0.13952
 21 Pd   -0.12443    0.04097    0.02528
 22 Pd    0.04375    0.02463   -0.06842
 23 Au   -0.12459   -0.11040    0.25442
 24 Pd   -0.05496   -0.00392    0.23527
 25 Pd   -0.00275   -0.20030   -0.01290
 26 Pd   -0.03915   -0.31308   -0.00630
 27 Pd   -0.10190   -0.30631   -0.04081
 28 Pd   -0.12812   -0.14037    0.09778
 29 Pd    0.04295   -0.23102   -0.10300
 30 Pd    0.16735   -0.01707   -0.29745
 31 Pd   -0.35804   -0.15385    0.07498
 32 Pd   -0.07301    0.21823   -0.09529
 33 Au    0.00064   -0.00415    0.04549
 34 Pd    0.41089    0.16611    0.26156
 35 Pd    0.03834   -0.05234   -0.03934
 36 Pd   -0.19589    0.19081    0.08163
 37 Pd   -0.10753    0.01241   -0.40178

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.300364   -0.007978   10.073060    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084244    2.207101   10.101286    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590676    4.058770   10.889764    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.790448    1.841687   10.822576    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284900    3.681600   11.693260    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.488156    1.468979   11.657467    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946175    3.329182   12.530431    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170366    1.110815   12.538365    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708563    2.966482   13.359685    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.875911    0.709663   13.348727    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384592    2.563837   14.175595    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618586    0.350435   14.166305    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056218    2.198119   14.971293    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281264   -0.002118   14.988507    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788633    1.864840   15.818367    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567245    4.035094   15.792391    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502984    1.452751   16.611976    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.304092    3.651188   16.620669    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196261    1.073828   17.462166    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986669    3.304616   17.474616    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879116    0.728293   18.275218    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677541    2.935047   18.263795    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591775    0.368831   19.073650    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.369774    2.553540   19.105934    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863818    4.396032   10.092541    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663871    6.574606   10.067724    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378318    6.196960   10.887609    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.064291    5.831268   11.703383    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753918    5.481493   12.536467    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489112    5.106060   13.335615    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.193800    4.761085   14.135395    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.628342    6.579251   14.991863    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.862013    4.418247   14.974836    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382297    6.227852   15.808140    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.115570    5.878509   16.648971    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.770564    5.490296   17.438107    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465227    5.148242   18.269429    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.166312    4.764034   19.040313    ( 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 02:36:14  -110.902932  -1.55
iter:   2 02:37:08  -109.366376  -2.26  -2.09
iter:   3 02:37:56  -109.755145  -2.76  -2.41
iter:   4 02:38:37  -109.279668  -3.07  -2.22
iter:   5 02:39:18  -109.107915  -3.22  -2.43
iter:   6 02:39:59  -109.043759c -3.59  -2.64
iter:   7 02:40:35  -109.029627c -3.58  -2.82
iter:   8 02:41:15  -109.026918c -4.18  -2.96
iter:   9 02:41:53  -109.025030c -4.70  -3.04
iter:  10 02:42:35  -109.063787c -4.29  -3.09
iter:  11 02:43:14  -109.021610c -4.44  -2.85
iter:  12 02:43:55  -109.022157c -5.12  -3.36
iter:  13 02:44:35  -109.021885c -5.41  -3.41
iter:  14 02:45:15  -109.021149c -5.27  -3.48
iter:  15 02:45:58  -109.020884c -5.40  -3.70
iter:  16 02:46:38  -109.021535c -5.75  -3.88
iter:  17 02:47:17  -109.020703c -6.16  -3.72
iter:  18 02:48:00  -109.020698c -6.37  -3.98
iter:  19 02:48:41  -109.020644c -6.54  -4.08c
iter:  20 02:49:20  -109.020633c -6.68  -4.14c
iter:  21 02:50:02  -109.020635c -6.92  -4.24c
iter:  22 02:50:42  -109.020736c -7.10  -4.31c
iter:  23 02:51:23  -109.020662c -7.17  -4.21c
iter:  24 02:52:02  -109.020731c -7.22  -4.41c
iter:  25 02:52:40  -109.020741c -7.27  -4.57c
iter:  26 02:53:23  -109.020740c -7.75c -4.71c

Converged after 26 iterations.

Dipole moment: (-2.964581, -0.566789, 0.091811) |e|*Ang

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

Kinetic:       -187.487973
Potential:      +26.400804
External:        +0.000000
XC:             +55.808622
Entropy (-ST):   -2.093066
Local:           -2.695659
--------------------------
Free energy:   -110.067273
Extrapolated:  -109.020740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54810    1.42750
  0   283     -0.53126    1.35631
  0   284     -0.50108    1.21818
  0   285     -0.48491    1.13997

  1   282     -0.52784    1.34128
  1   283     -0.49200    1.17452
  1   284     -0.47439    1.08805
  1   285     -0.44584    0.94561


Fermi level: -0.45673

No gap

Forces in eV/Ang:
  0 Au    0.18062   -0.06549    0.05378
  1 Pd    0.02397    0.02440    0.22892
  2 Pd   -0.01952    0.06956   -0.02019
  3 Au    0.05695   -0.02267   -0.13588
  4 Pd   -0.06541   -0.01742   -0.13305
  5 Au   -0.09658    0.02303   -0.24575
  6 Pd    0.06076   -0.08202    0.05522
  7 Pd   -0.13023    0.01259    0.03317
  8 Pd   -0.02611   -0.11494   -0.10532
  9 Au    0.12629    0.06950   -0.03309
 10 Pd   -0.03440   -0.01017   -0.03926
 11 Pd    0.01941    0.02561   -0.09687
 12 Pd    0.02795   -0.01200    0.01931
 13 Pd   -0.00723    0.01301   -0.01864
 14 Au   -0.09999   -0.03601   -0.04893
 15 Pd    0.06995    0.05367    0.05180
 16 Pd    0.09721    0.00159    0.00992
 17 Au    0.05831   -0.01692    0.01315
 18 Pd    0.09867   -0.00048    0.18330
 19 Pd    0.06085    0.01020    0.18757
 20 Pd   -0.04915   -0.01378    0.06140
 21 Pd    0.01758    0.00614    0.05596
 22 Pd   -0.00164    0.03123   -0.07540
 23 Au   -0.09742   -0.02034    0.04157
 24 Pd   -0.02797    0.01803    0.11105
 25 Pd    0.02951   -0.05573    0.01444
 26 Pd   -0.02000    0.02185   -0.03207
 27 Pd   -0.05619    0.04421   -0.15456
 28 Pd   -0.09820   -0.00454    0.02450
 29 Pd    0.08601   -0.00072    0.04909
 30 Pd   -0.00825    0.03743    0.04440
 31 Pd   -0.01171    0.03424    0.01169
 32 Pd   -0.15776    0.00658    0.01442
 33 Au    0.00015   -0.03473   -0.04733
 34 Pd    0.15521    0.06011    0.11802
 35 Pd    0.05981   -0.07546    0.07210
 36 Pd   -0.08958    0.01009   -0.01236
 37 Pd   -0.13688    0.01243   -0.25021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.327309   -0.017858   10.080587    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089461    2.212166   10.136845    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589055    4.074002   10.887651    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.796919    1.841218   10.790582    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278128    3.683663   11.673658    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.477122    1.472616   11.615699    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947586    3.326608   12.538063    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152866    1.115096   12.545156    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709719    2.960738   13.350024    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.886857    0.712764   13.345337    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380936    2.562419   14.173239    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.628262    0.349837   14.154727    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055362    2.196630   14.970595    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280757   -0.001022   14.987195    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.775480    1.868159   15.815840    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571083    4.042839   15.796105    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519130    1.449967   16.610651    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.316948    3.646192   16.621775    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212826    1.067852   17.489301    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997571    3.307573   17.505188    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.869349    0.725567   18.285996    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676779    2.936757   18.271233    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592599    0.373228   19.062825    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.354939    2.548467   19.116975    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859111    4.398146   10.111634    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667417    6.563099   10.069188    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.374955    6.192304   10.883538    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.055032    5.829506   11.683520    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.738906    5.477652   12.541753    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500640    5.100563   13.339209    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196709    4.765264   14.133864    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.618529    6.579838   14.995048    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.841004    4.424161   14.974370    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382330    6.223507   15.803415    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.144177    5.889752   16.669533    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778778    5.479840   17.446006    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.449682    5.153944   18.269828    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147049    4.765844   19.000298    ( 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 02:54:24  -109.961253  -2.02
iter:   2 02:55:06  -110.764313  -2.26  -2.22
iter:   3 02:55:48  -110.278526  -2.60  -2.15
iter:   4 02:56:30  -109.152424  -3.18  -2.19
iter:   5 02:57:11  -109.110341  -3.80  -2.80
iter:   6 02:57:53  -109.102548c -4.12  -2.96
iter:   7 02:58:34  -109.097897c -4.31  -3.07
iter:   8 02:59:17  -109.096228c -4.68  -3.21
iter:   9 02:59:58  -109.095344c -4.97  -3.29
iter:  10 03:00:39  -109.095422c -5.02  -3.40
iter:  11 03:01:19  -109.095124c -5.15  -3.49
iter:  12 03:01:57  -109.094817c -5.67  -3.68
iter:  13 03:02:38  -109.094769c -5.78  -3.77
iter:  14 03:03:18  -109.094728c -6.10  -3.91
iter:  15 03:03:57  -109.094582c -5.92  -3.98
iter:  16 03:04:37  -109.094560c -6.38  -4.11c
iter:  17 03:05:14  -109.094414c -6.73  -4.12c
iter:  18 03:05:52  -109.094392c -6.88  -4.25c
iter:  19 03:06:33  -109.094368c -6.77  -4.36c
iter:  20 03:07:15  -109.094385c -7.29  -4.52c
iter:  21 03:07:55  -109.094421c -7.32  -4.57c
iter:  22 03:08:37  -109.094450c -7.44c -4.67c

Converged after 22 iterations.

Dipole moment: (-3.245657, -0.327464, 0.062209) |e|*Ang

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

Kinetic:       -188.988794
Potential:      +27.558963
External:        +0.000000
XC:             +56.086247
Entropy (-ST):   -2.080321
Local:           -2.710705
--------------------------
Free energy:   -110.134610
Extrapolated:  -109.094450

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55377    1.41603
  0   283     -0.53872    1.35188
  0   284     -0.51030    1.22176
  0   285     -0.48772    1.11213

  1   282     -0.53375    1.32993
  1   283     -0.50473    1.19512
  1   284     -0.48428    1.09514
  1   285     -0.45280    0.93810


Fermi level: -0.46520

No gap

Forces in eV/Ang:
  0 Au    0.10655   -0.01270   -0.00916
  1 Pd    0.00880   -0.01141    0.10350
  2 Pd   -0.03396   -0.00906   -0.00129
  3 Au    0.02821   -0.04838   -0.04649
  4 Pd   -0.05612   -0.03783   -0.04850
  5 Au   -0.02729    0.00105   -0.13870
  6 Pd    0.04060   -0.09987    0.06447
  7 Pd   -0.06152   -0.01987    0.04447
  8 Pd   -0.02097   -0.07525   -0.06445
  9 Au    0.02854    0.01029   -0.06276
 10 Pd   -0.03615    0.00984   -0.06661
 11 Pd   -0.01891    0.06716   -0.06626
 12 Pd    0.01468   -0.02552    0.05734
 13 Pd   -0.01514    0.03120    0.00187
 14 Au    0.03447   -0.03593    0.00904
 15 Pd    0.00981   -0.05685    0.00358
 16 Pd   -0.01085    0.02378   -0.00486
 17 Au    0.00025   -0.03002   -0.05454
 18 Pd    0.02121    0.09202    0.10996
 19 Pd    0.02883   -0.02759    0.08669
 20 Pd    0.05517    0.00280    0.01787
 21 Pd    0.02579   -0.04756    0.00065
 22 Pd   -0.04689   -0.00006   -0.06553
 23 Au   -0.04328    0.02840   -0.01244
 24 Pd   -0.00123   -0.03056    0.02851
 25 Pd    0.06144    0.03706    0.05102
 26 Pd   -0.01066    0.07886   -0.04955
 27 Pd   -0.06811    0.06206   -0.06441
 28 Pd    0.02093    0.07102    0.04393
 29 Pd   -0.01115    0.04342    0.01856
 30 Pd   -0.04243    0.02119    0.04428
 31 Pd    0.04695    0.02105   -0.02518
 32 Pd   -0.01111   -0.06395    0.07101
 33 Au    0.05435    0.04308   -0.01993
 34 Pd    0.01881    0.03640    0.01805
 35 Pd    0.03746   -0.05267    0.06014
 36 Pd   -0.00421   -0.02989   -0.01915
 37 Pd   -0.12203    0.02921   -0.05151

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.353998   -0.023814   10.082074    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093675    2.213239   10.167279    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584012    4.081217   10.887029    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.802743    1.835302   10.765047    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268533    3.681172   11.658632    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.470218    1.474353   11.575773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950468    3.315489   12.550380    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137588    1.115072   12.555361    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709526    2.952787   13.339494    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891740    0.712057   13.335455    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374828    2.563335   14.164152    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.632682    0.357361   14.141623    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054762    2.192409   14.977035    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278595    0.003614   14.987640    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.776029    1.868395   15.818430    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570930    4.037506   15.796224    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524914    1.450882   16.608049    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.324229    3.638547   16.613786    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223598    1.076125   17.516469    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007143    3.305406   17.531677    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872315    0.724544   18.293804    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678640    2.930835   18.273929    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586546    0.374889   19.048959    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.342365    2.549599   19.121975    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856750    4.394234   10.124841    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677499    6.562325   10.076966    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371830    6.198214   10.874924    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.040802    5.833912   11.667459    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735683    5.485021   12.551162    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503080    5.102126   13.341620    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.193636    4.769416   14.135844    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.617563    6.581007   14.993332    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.832002    4.419528   14.983377    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.390351    6.228475   15.799672    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.161243    5.900793   16.682003    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787307    5.468199   17.456714    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.441668    5.153885   18.268248    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.121774    4.770863   18.975085    ( 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 03:09:41  -109.697595  -2.19
iter:   2 03:10:21  -110.382503  -2.45  -2.31
iter:   3 03:11:03  -110.004304  -2.74  -2.22
iter:   4 03:11:46  -109.150058  -3.41  -2.24
iter:   5 03:12:30  -109.144176  -4.07  -3.03
iter:   6 03:13:11  -109.136919c -4.44  -3.03
iter:   7 03:13:55  -109.134071c -4.44  -3.17
iter:   8 03:14:38  -109.133137c -4.88  -3.33
iter:   9 03:15:19  -109.132484c -5.15  -3.43
iter:  10 03:16:00  -109.132692c -5.08  -3.55
iter:  11 03:16:41  -109.132328c -5.64  -3.72
iter:  12 03:17:21  -109.132393c -5.85  -3.74
iter:  13 03:18:02  -109.132173c -5.85  -3.87
iter:  14 03:18:43  -109.132142c -6.25  -4.06c
iter:  15 03:19:25  -109.132036c -6.20  -4.12c
iter:  16 03:20:07  -109.131918c -6.58  -4.19c
iter:  17 03:20:49  -109.131906c -6.93  -4.36c
iter:  18 03:21:31  -109.131893c -6.97  -4.44c
iter:  19 03:22:11  -109.131950c -7.22  -4.50c
iter:  20 03:22:53  -109.131946c -7.52c -4.69c

Converged after 20 iterations.

Dipole moment: (-3.409105, -0.053205, 0.029688) |e|*Ang

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

Kinetic:       -189.915179
Potential:      +28.268272
External:        +0.000000
XC:             +56.244159
Entropy (-ST):   -2.067542
Local:           -2.695427
--------------------------
Free energy:   -110.165717
Extrapolated:  -109.131946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55927    1.40653
  0   283     -0.54477    1.34430
  0   284     -0.51797    1.22126
  0   285     -0.49088    1.08930

  1   282     -0.53823    1.31515
  1   283     -0.51490    1.20662
  1   284     -0.49127    1.09120
  1   285     -0.45972    0.93382


Fermi level: -0.47298

No gap

Forces in eV/Ang:
  0 Au    0.04959   -0.00019   -0.03241
  1 Pd   -0.00569   -0.01966    0.00932
  2 Pd   -0.02964   -0.02887    0.00358
  3 Au    0.01077   -0.02075   -0.01501
  4 Pd   -0.02499    0.00361    0.01461
  5 Au    0.03986   -0.01618   -0.07329
  6 Pd    0.00770    0.01166    0.05593
  7 Pd   -0.03119   -0.02934    0.02386
  8 Pd   -0.02680   -0.01612   -0.04565
  9 Au   -0.00370    0.03066    0.01420
 10 Pd   -0.01507    0.02910   -0.06501
 11 Pd   -0.03032    0.03809   -0.04662
 12 Pd    0.03082   -0.03162    0.04995
 13 Pd   -0.01254   -0.01125    0.04509
 14 Au    0.01434   -0.05027   -0.02340
 15 Pd    0.02160   -0.00725   -0.02133
 16 Pd    0.00095    0.02659   -0.01507
 17 Au   -0.02913    0.01061   -0.05670
 18 Pd    0.00113    0.05084    0.04971
 19 Pd   -0.02324   -0.00958    0.02193
 20 Pd    0.04570   -0.01949   -0.00840
 21 Pd    0.02086   -0.03078    0.00733
 22 Pd   -0.03472   -0.00609   -0.00503
 23 Au   -0.00583    0.03207   -0.03168
 24 Pd    0.00982   -0.01342    0.02747
 25 Pd    0.02090    0.02991    0.02217
 26 Pd    0.01385    0.02842   -0.04442
 27 Pd   -0.01762   -0.00667    0.00678
 28 Pd   -0.01280    0.01301    0.03051
 29 Pd   -0.02227    0.04656   -0.00832
 30 Pd   -0.00906    0.00912   -0.01370
 31 Pd    0.04040    0.00641    0.03951
 32 Pd    0.03124   -0.03560    0.05703
 33 Au    0.01660   -0.01921   -0.02132
 34 Pd   -0.00996    0.00018   -0.02494
 35 Pd    0.01049    0.01232    0.01369
 36 Pd    0.01955   -0.03877   -0.04942
 37 Pd   -0.06426    0.02746    0.04499

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.371971   -0.026825   10.078892    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094948    2.211630   10.181978    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578394    4.081797   10.887185    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.806491    1.831027   10.750158    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261813    3.681808   11.653904    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.472805    1.473083   11.548207    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951618    3.314816   12.562589    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.126868    1.111816   12.562678    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706488    2.948917   13.329615    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.893082    0.715673   13.334401    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370703    2.567485   14.152624    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.631776    0.364189   14.130250    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058182    2.186645   14.985304    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276237    0.003389   14.994070    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.776675    1.862920   15.816133    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573614    4.035976   15.793280    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.528990    1.454125   16.604699    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.324395    3.636925   16.603657    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229182    1.084062   17.534592    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008238    3.304018   17.546515    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877962    0.721095   18.296435    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681571    2.925187   18.276577    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580228    0.375050   19.042987    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.336029    2.553488   19.120986    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856776    4.391466   10.135204    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683617    6.564393   10.082360    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372400    6.202283   10.865846    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033017    5.832982   11.661668    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.730976    5.488026   12.558963    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502009    5.107702   13.341158    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.192385    4.772237   14.133303    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.620676    6.581764   14.998961    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.831384    4.414619   14.993503    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.394933    6.226720   15.795303    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.169061    5.905673   16.685080    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.792164    5.465371   17.462331    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.439843    5.149705   18.261221    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.103297    4.776345   18.968706    ( 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 03:24:08  -109.379346  -2.60
iter:   2 03:24:50  -111.482609  -2.59  -2.52
iter:   3 03:25:33  -109.267019  -2.94  -2.06
iter:   4 03:26:17  -109.152668  -3.78  -2.71
iter:   5 03:27:00  -109.153136c -4.33  -3.25
iter:   6 03:27:41  -109.149221c -4.77  -3.21
iter:   7 03:28:24  -109.147943c -4.88  -3.39
iter:   8 03:29:07  -109.147316c -5.28  -3.54
iter:   9 03:29:50  -109.147159c -5.52  -3.67
iter:  10 03:30:30  -109.147375c -5.53  -3.73
iter:  11 03:31:12  -109.146875c -6.04  -3.83
iter:  12 03:31:55  -109.146866c -6.23  -3.99
iter:  13 03:32:37  -109.146948c -6.25  -4.08c
iter:  14 03:33:19  -109.146808c -6.66  -4.21c
iter:  15 03:34:01  -109.146810c -6.82  -4.34c
iter:  16 03:34:45  -109.146809c -6.92  -4.43c
iter:  17 03:35:27  -109.146737c -7.08  -4.39c
iter:  18 03:36:08  -109.146748c -7.51c -4.62c

Converged after 18 iterations.

Dipole moment: (-3.443491, 0.140720, 0.006593) |e|*Ang

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

Kinetic:       -190.215164
Potential:      +28.474770
External:        +0.000000
XC:             +56.310407
Entropy (-ST):   -2.060564
Local:           -2.686478
--------------------------
Free energy:   -110.177029
Extrapolated:  -109.146748

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56233    1.40248
  0   283     -0.54739    1.33809
  0   284     -0.52136    1.21818
  0   285     -0.49263    1.07793

  1   282     -0.54027    1.30617
  1   283     -0.52056    1.21439
  1   284     -0.49446    1.08704
  1   285     -0.46288    0.92948


Fermi level: -0.47701

No gap

Forces in eV/Ang:
  0 Au    0.01101   -0.01148   -0.02469
  1 Pd   -0.00182   -0.00319   -0.00498
  2 Pd   -0.00599   -0.01241    0.00692
  3 Au   -0.00417   -0.00987    0.01200
  4 Pd   -0.00150    0.01186    0.02705
  5 Au    0.04058   -0.01928   -0.02849
  6 Pd   -0.02123    0.01198    0.01366
  7 Pd    0.01309   -0.01829    0.01260
  8 Pd   -0.00108    0.01634   -0.02171
  9 Au   -0.03387    0.00407    0.00007
 10 Pd    0.00155    0.01206   -0.03259
 11 Pd   -0.00404    0.01607   -0.02365
 12 Pd   -0.01130   -0.01539    0.02685
 13 Pd   -0.00406   -0.00640    0.04140
 14 Au    0.03710   -0.00691    0.01405
 15 Pd   -0.01589   -0.01865   -0.02942
 16 Pd   -0.01555    0.00647   -0.01888
 17 Au    0.00238    0.01506   -0.01873
 18 Pd   -0.01326    0.01882    0.01523
 19 Pd   -0.02515    0.00452   -0.00701
 20 Pd    0.02468   -0.00802   -0.01086
 21 Pd   -0.01241   -0.00778   -0.02115
 22 Pd   -0.00703   -0.00218    0.01180
 23 Au    0.01191    0.01356   -0.02609
 24 Pd    0.00723   -0.00274    0.01955
 25 Pd    0.00766    0.01235    0.02822
 26 Pd    0.00250    0.00005   -0.02160
 27 Pd    0.01420   -0.00515    0.01578
 28 Pd    0.00183    0.01005    0.02715
 29 Pd   -0.03119    0.03617   -0.03717
 30 Pd    0.00635   -0.00035   -0.01600
 31 Pd    0.00252   -0.00976    0.03993
 32 Pd    0.04002   -0.01546    0.04311
 33 Au    0.02745    0.00097   -0.02337
 34 Pd   -0.03482   -0.01617   -0.00949
 35 Pd   -0.01115    0.01734    0.00585
 36 Pd    0.00951   -0.02572   -0.03630
 37 Pd   -0.00977    0.01278    0.04785

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.380514   -0.029872   10.074990    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095302    2.210901   10.187803    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575686    4.080796   10.888018    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.807556    1.828050   10.746299    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258930    3.683307   11.654992    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.478214    1.470254   11.533857    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949665    3.315118   12.568633    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.124344    1.108394   12.566960    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705204    2.948821   13.322690    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.889911    0.717828   13.333510    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369315    2.570263   14.144269    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.631069    0.368844   14.122690    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057826    2.182692   14.991751    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274889    0.002711   15.001450    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.781368    1.860016   15.817127    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572740    4.033106   15.788815    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.528710    1.456035   16.601198    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.325293    3.638260   16.598099    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229820    1.089306   17.543803    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005717    3.304215   17.551660    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882805    0.718933   18.296268    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680910    2.922364   18.274825    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577266    0.375053   19.042010    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.334899    2.556405   19.117397    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.857543    4.390314   10.141864    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686930    6.566385   10.088157    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372673    6.203966   10.859827    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032022    5.832676   11.660643    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.729227    5.490574   12.565326    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498034    5.114458   13.336350    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.192653    4.773382   14.130953    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.621983    6.580990   15.006028    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.835406    4.410866   15.002760    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.400303    6.226320   15.790360    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.167792    5.905472   16.685714    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.792642    5.466094   17.465600    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.439873    5.144932   18.254053    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.095084    4.779882   18.971212    ( 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 03:37:07  -109.179266  -3.04
iter:   2 03:37:51  -109.373515  -3.55  -2.98
iter:   3 03:38:33  -109.174753c -3.85  -2.53
iter:   4 03:39:14  -109.154090c -4.64  -3.03
iter:   5 03:39:56  -109.153668c -5.15  -3.51
iter:   6 03:40:36  -109.153248c -5.22  -3.57
iter:   7 03:41:18  -109.153051c -5.45  -3.73
iter:   8 03:41:59  -109.153131c -5.82  -3.90
iter:   9 03:42:42  -109.153089c -5.98  -3.99
iter:  10 03:43:24  -109.152889c -6.10  -3.82
iter:  11 03:44:06  -109.152847c -6.43  -4.20c
iter:  12 03:44:48  -109.152833c -6.67  -4.29c
iter:  13 03:45:31  -109.152821c -6.79  -4.39c
iter:  14 03:46:14  -109.152804c -7.03  -4.55c
iter:  15 03:46:56  -109.152836c -7.37  -4.62c
iter:  16 03:47:37  -109.152799c -7.47c -4.56c

Converged after 16 iterations.

Dipole moment: (-3.325346, 0.303979, -0.011316) |e|*Ang

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

Kinetic:       -190.313056
Potential:      +28.555859
External:        +0.000000
XC:             +56.320251
Entropy (-ST):   -2.058351
Local:           -2.686677
--------------------------
Free energy:   -110.181974
Extrapolated:  -109.152799

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56425    1.40430
  0   283     -0.54847    1.33628
  0   284     -0.52185    1.21343
  0   285     -0.49433    1.07900

  1   282     -0.54093    1.30242
  1   283     -0.52261    1.21707
  1   284     -0.49511    1.08289
  1   285     -0.46384    0.92684


Fermi level: -0.47850

No gap

Forces in eV/Ang:
  0 Au    0.00074   -0.01732   -0.01575
  1 Pd   -0.00123    0.00261   -0.00555
  2 Pd    0.00673   -0.00876   -0.00400
  3 Au    0.00049    0.00157    0.01512
  4 Pd    0.00858    0.00878    0.01414
  5 Au    0.01970   -0.00903   -0.00995
  6 Pd   -0.01458    0.01036    0.00241
  7 Pd    0.01004   -0.00485   -0.00137
  8 Pd    0.00500    0.01212   -0.00546
  9 Au   -0.01752    0.01116    0.02309
 10 Pd    0.00305    0.00491   -0.00668
 11 Pd    0.01058    0.00106   -0.02038
 12 Pd   -0.00423   -0.00476    0.00487
 13 Pd   -0.00239   -0.00566    0.01674
 14 Au   -0.00019   -0.00137   -0.00763
 15 Pd    0.00334    0.00536   -0.03029
 16 Pd    0.00360    0.00282   -0.00998
 17 Au   -0.00097    0.00895    0.00527
 18 Pd   -0.01599   -0.01008    0.00362
 19 Pd   -0.01131    0.00426   -0.01058
 20 Pd    0.00001   -0.00153   -0.00732
 21 Pd   -0.01221    0.00898   -0.01299
 22 Pd    0.00998    0.00406    0.00770
 23 Au    0.00750   -0.00342   -0.01566
 24 Pd    0.00773   -0.00370    0.01327
 25 Pd   -0.00890   -0.00598    0.00753
 26 Pd    0.00712   -0.00775   -0.00865
 27 Pd    0.01736    0.00278    0.01279
 28 Pd   -0.00628   -0.00698    0.02479
 29 Pd   -0.01050    0.01311   -0.01703
 30 Pd    0.01094   -0.00016   -0.01291
 31 Pd   -0.00449   -0.00111    0.01753
 32 Pd    0.00403   -0.00543    0.00482
 33 Au    0.00691   -0.00313   -0.01986
 34 Pd   -0.01864   -0.00699    0.00501
 35 Pd   -0.01953    0.01150    0.00770
 36 Pd    0.00228   -0.00816   -0.02926
 37 Pd    0.01311   -0.00105    0.02716

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    24.668    24.668   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     84.572    84.572   1.5% ||
Hamiltonian:                                17.154     0.076   0.0% |
 Atomic:                                     5.544     4.434   0.1% |
  XC Correction:                             1.111     1.111   0.0% |
 Calculate atomic Hamiltonians:              7.022     7.022   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 4.447     4.447   0.1% |
LCAO initialization:                        59.644     0.657   0.0% |
 LCAO eigensolver:                           5.008     0.003   0.0% |
  Calculate projections:                     0.034     0.034   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.391     0.391   0.0% |
  Potential matrix:                          4.488     4.488   0.1% |
  Sum over cells:                            0.057     0.057   0.0% |
 LCAO to grid:                              52.399    52.399   0.9% |
 Set positions (LCAO WFS):                   1.580     0.241   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.834     0.834   0.0% |
  ST tci:                                    0.382     0.382   0.0% |
  mktci:                                     0.120     0.120   0.0% |
PWDescriptor:                                0.782     0.782   0.0% |
Redistribute:                                0.039     0.039   0.0% |
SCF-cycle:                                5549.177   169.903   2.9% ||
 Davidson:                                4620.659   862.172  14.9% |-----|
  Apply H:                                 547.967   536.951   9.3% |---|
   HMM T:                                   11.015    11.015   0.2% |
  Subspace diag:                           819.644     0.044   0.0% |
   calc_h_matrix:                          628.340   106.785   1.9% ||
    Apply H:                               521.555   510.829   8.9% |---|
     HMM T:                                 10.726    10.726   0.2% |
   diagonalize:                             19.768    19.768   0.3% |
   rotate_psi:                             171.492   171.492   3.0% ||
  calc. matrices:                         1714.612   664.286  11.5% |----|
   Apply H:                               1050.326  1029.632  17.8% |------|
    HMM T:                                  20.694    20.694   0.4% |
  diagonalize:                             376.017   376.017   6.5% |--|
  rotate_psi:                              300.247   300.247   5.2% |-|
 Density:                                  462.238     0.009   0.0% |
  Atomic density matrices:                   1.503     1.503   0.0% |
  Mix:                                     194.169   194.169   3.4% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          266.454   266.446   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              280.419     1.896   0.0% |
  Atomic:                                   45.140    23.156   0.4% |
   XC Correction:                           21.984    21.984   0.4% |
  Calculate atomic Hamiltonians:           143.294   143.294   2.5% ||
  Communicate:                               0.576     0.576   0.0% |
  Poisson:                                   1.067     1.067   0.0% |
  XC 3D grid:                               88.447    88.447   1.5% ||
 Orthonormalize:                            15.958     0.003   0.0% |
  calc_s_matrix:                             2.345     2.345   0.0% |
  inverse-cholesky:                          0.435     0.435   0.0% |
  projections:                               9.323     9.323   0.2% |
  rotate_psi_s:                              3.851     3.851   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.504    34.504   0.6% |
-------------------------------------------------------------------
Total:                                              5770.541 100.0%

Memory usage: 892.89 MiB
Date: Mon Mar 27 03:47:51 2023
