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

User:   lacmarco@node437.cluster
Date:   Mon Mar 27 03:05:09 2023
Arch:   x86_64
Pid:    7224
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: 174.14 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PPd                         
              Pd             Au    Au          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   APd    Pd                   
              Pd    Pd       Au    Pd          
              Pd      Pd     Pd                
        Au             Au             Pd       
                PPd             Pd             
           Pd                                  
                          Au                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 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 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 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 Au     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     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 Au     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 Au     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 Au     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Au    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 03:07:21  -141.277414
iter:   2 03:08:16  -132.558033  -1.29  -1.20
iter:   3 03:09:11  -135.316954  -1.53  -1.26
iter:   4 03:10:05  -137.654511  -1.12  -1.26
iter:   5 03:11:00  -125.330690  -0.63  -1.29
iter:   6 03:11:54  -117.405255  -1.54  -1.65
iter:   7 03:12:48  -111.126761  -1.71  -1.78
iter:   8 03:13:43  -110.182178  -2.37  -1.82
iter:   9 03:14:38  -110.214054  -2.00  -1.90
iter:  10 03:15:32  -109.361811  -2.63  -2.02
iter:  11 03:16:28  -109.085535  -2.90  -2.08
iter:  12 03:17:23  -109.109278c -3.20  -2.17
iter:  13 03:18:18  -109.029337c -3.15  -2.22
iter:  14 03:19:12  -108.879996c -2.96  -2.26
iter:  15 03:20:05  -108.987572c -3.35  -2.44
iter:  16 03:21:00  -108.821415c -3.42  -2.47
iter:  17 03:21:55  -108.796799c -4.00  -2.70
iter:  18 03:22:49  -108.796782c -3.86  -2.87
iter:  19 03:23:44  -108.788704c -4.26  -2.94
iter:  20 03:24:39  -108.787822c -4.82  -3.09
iter:  21 03:25:35  -108.787449c -5.04  -3.17
iter:  22 03:26:29  -108.786915c -4.84  -3.25
iter:  23 03:27:23  -108.787829c -5.28  -3.43
iter:  24 03:28:18  -108.786154c -5.63  -3.44
iter:  25 03:29:15  -108.786197c -5.86  -3.74
iter:  26 03:30:09  -108.785939c -5.95  -3.86
iter:  27 03:31:04  -108.785981c -6.83  -4.02c
iter:  28 03:31:58  -108.785914c -6.52  -4.09c
iter:  29 03:32:54  -108.785917c -6.54  -4.19c
iter:  30 03:33:48  -108.785964c -7.09  -4.31c
iter:  31 03:34:44  -108.785941c -7.30  -4.28c
iter:  32 03:35:38  -108.785923c -7.60c -4.39c

Converged after 32 iterations.

Dipole moment: (-0.937377, -0.521576, 0.085676) |e|*Ang

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

Kinetic:       -181.409169
Potential:      +21.765104
External:        +0.000000
XC:             +54.600794
Entropy (-ST):   -2.097699
Local:           -2.693803
--------------------------
Free energy:   -109.834773
Extrapolated:  -108.785923

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51689    1.42950
  0   283     -0.50067    1.36115
  0   284     -0.45613    1.15423
  0   285     -0.44823    1.11549

  1   282     -0.49166    1.32135
  1   283     -0.47178    1.22956
  1   284     -0.45505    1.14897
  1   285     -0.42359    0.99281


Fermi level: -0.42503

No gap

Forces in eV/Ang:
  0 Pd    0.17729    0.04619    0.28438
  1 Au    0.10535    0.06960   -0.28001
  2 Pd   -0.07952   -0.03647   -0.01402
  3 Pd    0.25510    0.10600   -0.02938
  4 Pd   -0.20671    0.05659   -0.28554
  5 Pd   -0.28775    0.14352   -0.32383
  6 Pd    0.09527    0.27723    0.11983
  7 Au   -0.26828    0.11060    0.02565
  8 Pd    0.04897   -0.03805    0.03858
  9 Au    0.18457    0.15667    0.03291
 10 Pd   -0.01354   -0.00922    0.25242
 11 Pd    0.13205    0.18891    0.16860
 12 Pd   -0.07111    0.13007    0.17004
 13 Pd    0.03950    0.05608    0.17584
 14 Pd   -0.02528    0.10308    0.09419
 15 Pd    0.06585   -0.16726   -0.02124
 16 Pd    0.08243    0.21869   -0.19582
 17 Pd   -0.00591   -0.19998    0.07690
 18 Pd    0.12280    0.28486    0.15350
 19 Pd    0.02166   -0.29555    0.26042
 20 Pd   -0.06971    0.07978   -0.12911
 21 Pd    0.00400   -0.06009   -0.07313
 22 Au   -0.05844    0.18539    0.38023
 23 Pd   -0.00715    0.17383   -0.43059
 24 Pd    0.12885   -0.01309    0.12666
 25 Pd    0.10063   -0.30975   -0.11580
 26 Pd   -0.05392    0.05122   -0.23982
 27 Au   -0.30490   -0.30876   -0.45661
 28 Pd   -0.06259   -0.31840    0.10341
 29 Au    0.08866   -0.23483    0.05305
 30 Pd    0.04258   -0.15851    0.04309
 31 Pd   -0.10215    0.12728    0.08257
 32 Pd    0.00073   -0.14219   -0.27264
 33 Pd   -0.13110    0.00004   -0.11582
 34 Au    0.17012    0.03484    0.26900
 35 Au    0.16153    0.04394    0.48416
 36 Pd    0.02425   -0.13577   -0.03282
 37 Pd   -0.30407   -0.22460   -0.43541

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297378    0.004619   10.097452    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.085016    2.205172   10.041013    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579448    4.026409   10.886837    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818077    1.842443   10.885301    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258978    3.669346   11.678911    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456042    1.479827   11.675081    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.981425    3.325041   12.538673    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.150237    1.110166   12.529255    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694880    2.927144   13.349773    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.913608    0.748405   13.349206    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380879    2.563659   14.190382    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600605    0.385260   14.182000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067370    2.211219   15.001369    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283599    0.005608   15.001949    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790040    1.842152   15.813010    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593985    4.013329   15.801467    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493059    1.487344   16.603234    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279058    3.643689   16.630506    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189345    1.127592   17.457392    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974063    3.267763   17.468083    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888180    0.740715   18.248356    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690384    2.924940   18.253954    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.581556    0.384908   19.118515    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381518    2.581963   19.037432    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882199    4.395115   10.081680    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674209    6.563661   10.057434    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376841    6.233390   10.864257    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.043992    5.831023   11.661804    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.760472    5.463690   12.537030    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.493683    5.105678   13.351219    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.181323    4.746941   14.169449    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653931    6.607364   14.992622    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869387    4.382205   14.957101    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.369123    6.228271   15.792008    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.091493    5.865383   16.649716    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.782884    5.499924   17.490457    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487241    5.115584   18.257985    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.146659    4.740333   19.036951    ( 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 03:36:59  -113.300983  -1.59
iter:   2 03:37:58  -140.235343  -1.30  -1.88
iter:   3 03:38:55  -112.111976  -1.91  -1.47
iter:   4 03:39:52  -109.455959  -2.37  -2.05
iter:   5 03:40:50  -109.144765  -2.89  -2.40
iter:   6 03:41:47  -109.149368  -3.22  -2.56
iter:   7 03:42:44  -109.055121c -3.78  -2.57
iter:   8 03:43:42  -109.027764c -4.01  -2.75
iter:   9 03:44:38  -109.021471c -3.89  -2.92
iter:  10 03:45:36  -109.019677c -4.52  -3.09
iter:  11 03:46:34  -109.017760c -4.90  -3.19
iter:  12 03:47:32  -109.017313c -4.70  -3.28
iter:  13 03:48:28  -109.025048c -5.10  -3.43
iter:  14 03:49:25  -109.018343c -4.99  -3.20
iter:  15 03:50:24  -109.016745c -5.34  -3.46
iter:  16 03:51:20  -109.016379c -5.37  -3.74
iter:  17 03:52:18  -109.016402c -5.92  -3.87
iter:  18 03:53:13  -109.016248c -6.34  -3.93
iter:  19 03:54:12  -109.016168c -6.36  -4.00
iter:  20 03:55:10  -109.016424c -6.51  -4.09c
iter:  21 03:56:05  -109.016104c -6.40  -3.92
iter:  22 03:57:04  -109.016110c -6.91  -4.23c
iter:  23 03:58:02  -109.016139c -6.88  -4.37c
iter:  24 03:58:59  -109.016146c -7.15  -4.62c
iter:  25 03:59:56  -109.016156c -7.60c -4.83c

Converged after 25 iterations.

Dipole moment: (-0.945825, -0.598026, 0.090591) |e|*Ang

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

Kinetic:       -187.938017
Potential:      +27.265920
External:        +0.000000
XC:             +55.408379
Entropy (-ST):   -2.088294
Local:           -2.708291
--------------------------
Free energy:   -110.060303
Extrapolated:  -109.016156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52720    1.42537
  0   283     -0.51214    1.36182
  0   284     -0.46496    1.14208
  0   285     -0.46264    1.13071

  1   282     -0.49562    1.28798
  1   283     -0.48108    1.22001
  1   284     -0.46226    1.12885
  1   285     -0.43282    0.98235


Fermi level: -0.43635

No gap

Forces in eV/Ang:
  0 Pd    0.16166    0.06290    0.14400
  1 Au    0.14878    0.00923   -0.02353
  2 Pd   -0.01515    0.02130   -0.03709
  3 Pd    0.01259    0.03317   -0.03814
  4 Pd   -0.11924   -0.07347   -0.20368
  5 Pd   -0.10388    0.03196   -0.14335
  6 Pd   -0.09071   -0.07253   -0.04261
  7 Au   -0.02636    0.01869    0.04709
  8 Pd    0.07798   -0.04134    0.03669
  9 Au   -0.07501   -0.04741   -0.03471
 10 Pd    0.04509   -0.01835   -0.01085
 11 Pd    0.11018   -0.03121   -0.00858
 12 Pd    0.00644    0.01225    0.01840
 13 Pd    0.00620   -0.08003    0.01813
 14 Pd   -0.02781    0.04525    0.04249
 15 Pd   -0.07103    0.03846    0.02859
 16 Pd   -0.01592   -0.09665    0.05062
 17 Pd    0.06776    0.06324   -0.10790
 18 Pd    0.05712    0.02597    0.16700
 19 Pd    0.08078   -0.01971    0.15004
 20 Pd    0.03824   -0.02429   -0.00641
 21 Pd   -0.01469   -0.04648   -0.01822
 22 Au   -0.05636    0.08840    0.10025
 23 Pd   -0.06192    0.02950   -0.19921
 24 Pd    0.09724   -0.04928    0.02297
 25 Pd    0.04490   -0.04955    0.05432
 26 Pd   -0.09697    0.04975   -0.10251
 27 Au   -0.20652   -0.02199   -0.15970
 28 Pd    0.00538    0.10633    0.03670
 29 Au    0.03800    0.04850   -0.05304
 30 Pd    0.01695    0.01629    0.03949
 31 Pd   -0.07278   -0.01646    0.02896
 32 Pd    0.03265    0.02146    0.14784
 33 Pd    0.05616    0.02532    0.05571
 34 Au    0.10585    0.06493    0.10909
 35 Au    0.02565   -0.01692    0.18808
 36 Pd    0.00138    0.02375   -0.07690
 37 Pd   -0.18377   -0.13394   -0.23382

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.322876    0.013964   10.123359    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.107022    2.208130   10.030878    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575469    4.028257   10.881661    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.826160    1.849434   10.879600    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238252    3.661223   11.645215    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.435264    1.487609   11.648261    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972039    3.322617   12.536162    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.140030    1.115391   12.536026    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706256    2.920808   13.355518    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.908520    0.746200   13.345526    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386398    2.561040   14.195350    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618266    0.385975   14.185145    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066410    2.216099   15.008058    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285403   -0.003380   15.008749    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785785    1.850639   15.820914    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586414    4.014102   15.804647    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493073    1.480304   16.604867    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287718    3.646858   16.618421    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199875    1.138166   17.482983    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985113    3.257731   17.494171    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891391    0.739573   18.244260    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688575    2.917379   18.249737    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.572751    0.401086   19.141157    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373288    2.590192   19.000652    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.898097    4.388377   10.087867    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682589    6.549392   10.061570    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.362872    6.241152   10.844870    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.009437    5.820361   11.629503    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.759589    5.469469   12.544415    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.500863    5.106049   13.345665    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.184603    4.745053   14.175673    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.641887    6.608440   14.998474    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873651    4.381401   14.969432    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373111    6.231564   15.796325    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.109554    5.874705   16.670695    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.790300    5.498834   17.527144    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488033    5.115241   18.247157    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.115083    4.717245   18.995549    ( 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 04:01:19  -111.516214  -1.91
iter:   2 04:02:16  -127.262091  -1.54  -2.01
iter:   3 04:03:13  -111.012625  -2.09  -1.61
iter:   4 04:04:09  -109.448991  -2.64  -2.16
iter:   5 04:05:06  -109.156423  -3.22  -2.50
iter:   6 04:06:03  -109.156421  -3.90  -2.78
iter:   7 04:07:01  -109.114847c -4.02  -2.79
iter:   8 04:07:58  -109.107999c -4.42  -3.02
iter:   9 04:08:54  -109.105236c -4.39  -3.14
iter:  10 04:09:52  -109.104317c -4.95  -3.31
iter:  11 04:10:48  -109.104837c -5.19  -3.41
iter:  12 04:11:50  -109.103441c -5.00  -3.43
iter:  13 04:12:48  -109.104178c -5.68  -3.68
iter:  14 04:13:47  -109.103762c -5.62  -3.61
iter:  15 04:14:47  -109.103174c -5.96  -3.68
iter:  16 04:15:46  -109.102983c -5.81  -3.95
iter:  17 04:16:44  -109.102989c -6.37  -4.19c
iter:  18 04:17:44  -109.102951c -6.73  -4.25c
iter:  19 04:18:42  -109.102997c -6.94  -4.28c
iter:  20 04:19:44  -109.102986c -7.02  -4.30c
iter:  21 04:20:41  -109.102987c -7.08  -4.29c
iter:  22 04:21:40  -109.102993c -7.27  -4.54c
iter:  23 04:22:38  -109.103005c -7.52c -4.69c

Converged after 23 iterations.

Dipole moment: (-0.508871, -0.462014, 0.071110) |e|*Ang

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

Kinetic:       -189.437648
Potential:      +28.392454
External:        +0.000000
XC:             +55.676832
Entropy (-ST):   -2.073246
Local:           -2.698021
--------------------------
Free energy:   -110.139628
Extrapolated:  -109.103005

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53689    1.42306
  0   283     -0.52322    1.36535
  0   284     -0.47584    1.14514
  0   285     -0.46991    1.11598

  1   282     -0.50282    1.27386
  1   283     -0.48855    1.20666
  1   284     -0.46885    1.11075
  1   285     -0.44082    0.97104


Fermi level: -0.44661

No gap

Forces in eV/Ang:
  0 Pd    0.12869    0.05138    0.03750
  1 Au    0.10651   -0.02632    0.03389
  2 Pd   -0.00766    0.02942   -0.01503
  3 Pd   -0.06304   -0.00502   -0.01185
  4 Pd   -0.04938   -0.07923   -0.10803
  5 Pd    0.02302   -0.03360   -0.04305
  6 Pd   -0.04541   -0.01395   -0.00749
  7 Au   -0.03121   -0.01327    0.03863
  8 Pd   -0.01489    0.00322    0.01547
  9 Au   -0.00926   -0.00550    0.02667
 10 Pd    0.01462    0.01776   -0.05975
 11 Pd   -0.00752   -0.04870   -0.06012
 12 Pd    0.04255   -0.03910    0.01478
 13 Pd   -0.00192   -0.05495   -0.00727
 14 Pd   -0.01537   -0.05832   -0.05425
 15 Pd   -0.00414    0.05820   -0.00368
 16 Pd   -0.00242   -0.08960    0.02299
 17 Pd    0.03088    0.04142   -0.19757
 18 Pd    0.02715   -0.03551    0.08290
 19 Pd    0.03262    0.06845    0.07132
 20 Pd    0.03899   -0.06186    0.04333
 21 Pd   -0.00834   -0.00156    0.02514
 22 Au   -0.02337   -0.00832    0.02735
 23 Pd   -0.08586   -0.03755   -0.05248
 24 Pd    0.04035    0.00791    0.02445
 25 Pd   -0.00126    0.05181    0.04266
 26 Pd   -0.07407    0.02997   -0.04704
 27 Au   -0.04592   -0.01495   -0.02515
 28 Pd   -0.07099    0.04811    0.02233
 29 Au    0.03578    0.06670   -0.01502
 30 Pd    0.02369    0.04136   -0.03365
 31 Pd    0.00606   -0.02783    0.04237
 32 Pd   -0.00072    0.01664    0.12155
 33 Pd    0.06470    0.01901    0.02676
 34 Au    0.06375    0.06610    0.04820
 35 Au   -0.01960    0.01030    0.09227
 36 Pd   -0.03510    0.06252   -0.06217
 37 Pd   -0.06149   -0.03433   -0.04996

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.352783    0.025263   10.141267    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.131371    2.206126   10.028521    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571849    4.032680   10.877631    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.823083    1.852439   10.875650    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.221319    3.647717   11.614288    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.428004    1.487111   11.628604    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963924    3.324270   12.536224    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.127952    1.116699   12.544299    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708128    2.918820   13.360180    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.908604    0.747250   13.349028    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390023    2.562821   14.191815    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.624448    0.381843   14.179662    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071441    2.213696   15.015019    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286280   -0.013462   15.012486    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781791    1.845941   15.816518    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584627    4.020466   15.804679    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494042    1.468161   16.605672    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294858    3.650847   16.586102    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209079    1.140485   17.505577    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993664    3.260403   17.516880    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897129    0.731131   18.247552    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686842    2.913948   18.251136    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.565670    0.407573   19.158113    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357711    2.589715   18.974911    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.910981    4.387387   10.095448    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686487    6.548061   10.067393    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.346644    6.248813   10.828150    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.987378    5.809964   11.608808    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747533    5.473326   12.551648    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.509843    5.112492   13.342608    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189854    4.748218   14.173086    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.637618    6.606587   15.007964    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874805    4.381394   14.987111    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381991    6.235419   15.799785    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.127295    5.888048   16.688531    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.792114    5.500789   17.559769    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483326    5.122443   18.234002    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.091549    4.701615   18.968755    ( 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 04:24:06  -109.702217  -2.11
iter:   2 04:25:03  -109.963663  -2.44  -2.31
iter:   3 04:26:01  -109.859456c -2.86  -2.33
iter:   4 04:27:00  -109.176590  -3.37  -2.28
iter:   5 04:27:58  -109.152342  -4.05  -2.88
iter:   6 04:28:55  -109.148263c -4.35  -3.06
iter:   7 04:29:53  -109.144953c -4.33  -3.15
iter:   8 04:30:53  -109.144580c -4.78  -3.33
iter:   9 04:31:51  -109.144056c -5.07  -3.43
iter:  10 04:32:49  -109.144241c -5.10  -3.53
iter:  11 04:33:47  -109.143643c -5.33  -3.60
iter:  12 04:34:45  -109.143396c -5.86  -3.72
iter:  13 04:35:44  -109.143277c -5.95  -3.83
iter:  14 04:36:39  -109.143197c -5.96  -3.99
iter:  15 04:37:38  -109.143157c -6.27  -4.16c
iter:  16 04:38:38  -109.143103c -6.53  -4.22c
iter:  17 04:39:34  -109.143114c -6.86  -4.28c
iter:  18 04:40:33  -109.143082c -7.07  -4.36c
iter:  19 04:41:31  -109.143105c -7.02  -4.44c
iter:  20 04:42:30  -109.143123c -7.33  -4.57c
iter:  21 04:43:27  -109.143147c -7.41c -4.75c

Converged after 21 iterations.

Dipole moment: (0.024878, -0.392425, 0.059707) |e|*Ang

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

Kinetic:       -190.536825
Potential:      +29.251340
External:        +0.000000
XC:             +55.858937
Entropy (-ST):   -2.059727
Local:           -2.686737
--------------------------
Free energy:   -110.173011
Extrapolated:  -109.143147

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54583    1.42094
  0   283     -0.53427    1.37227
  0   284     -0.48641    1.15058
  0   285     -0.47353    1.08713

  1   282     -0.51123    1.26902
  1   283     -0.49477    1.19113
  1   284     -0.47401    1.08948
  1   285     -0.44975    0.96844


Fermi level: -0.45606

No gap

Forces in eV/Ang:
  0 Pd    0.05436    0.01636   -0.05253
  1 Au    0.03695   -0.01174    0.03778
  2 Pd   -0.00854    0.01239    0.02605
  3 Pd   -0.02570   -0.00970    0.02238
  4 Pd    0.00881   -0.03768   -0.04173
  5 Pd    0.02697   -0.04898    0.01179
  6 Pd   -0.02653   -0.01796    0.02948
  7 Au    0.02829   -0.00800    0.05441
  8 Pd   -0.01707    0.05090   -0.01674
  9 Au   -0.04182   -0.00721    0.01039
 10 Pd   -0.03204    0.00631   -0.07411
 11 Pd   -0.01265   -0.00923   -0.07268
 12 Pd    0.02797   -0.05067    0.00319
 13 Pd   -0.01084    0.00592   -0.00544
 14 Pd    0.02835   -0.03988   -0.00276
 15 Pd   -0.00154    0.00785   -0.00720
 16 Pd   -0.00782   -0.01494   -0.04074
 17 Pd    0.00777    0.00018   -0.07344
 18 Pd    0.01990    0.00563    0.01109
 19 Pd   -0.00544    0.04074    0.00527
 20 Pd    0.01766   -0.00362    0.04062
 21 Pd   -0.01601    0.00819   -0.00288
 22 Au    0.00406   -0.05343    0.00209
 23 Pd   -0.04509   -0.01836    0.00134
 24 Pd   -0.00530    0.04046   -0.00288
 25 Pd   -0.01923    0.07288    0.04345
 26 Pd   -0.00891   -0.00663   -0.00889
 27 Au    0.00323   -0.00319    0.00952
 28 Pd   -0.02109    0.01871    0.03429
 29 Au   -0.01673    0.01840   -0.02422
 30 Pd    0.03683    0.03057   -0.06273
 31 Pd    0.02628   -0.04552    0.03447
 32 Pd   -0.00695   -0.00216    0.08280
 33 Pd    0.06708    0.01014   -0.00488
 34 Au   -0.00537    0.02019    0.01432
 35 Au   -0.03694    0.01066    0.03351
 36 Pd   -0.01111    0.01283   -0.02198
 37 Pd   -0.01034    0.00339    0.03183

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.367931    0.030352   10.140773    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.142705    2.204688   10.031207    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569489    4.035118   10.879800    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820675    1.852637   10.877271    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.217015    3.639921   11.599610    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.427596    1.481774   11.623312    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958655    3.323129   12.540296    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.127583    1.116685   12.553450    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707251    2.924412   13.359459    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903568    0.746949   13.350907    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386926    2.563762   14.182867    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.625705    0.380603   14.170089    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075681    2.207527   15.017851    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285323   -0.015050   15.013617    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784286    1.840866   15.816204    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583807    4.022139   15.803898    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493526    1.464223   16.599978    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297803    3.651121   16.569887    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214583    1.143425   17.513669    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995447    3.264386   17.524672    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900469    0.729255   18.252657    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684339    2.913603   18.250476    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.564012    0.403737   19.164593    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348322    2.588463   18.966029    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.914341    4.391893   10.097425    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685706    6.555068   10.073962    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.341220    6.250155   10.821579    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.980062    5.805689   11.602161    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742209    5.475702   12.558339    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.510235    5.115263   13.338717    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195984    4.752049   14.165102    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.638978    6.600915   15.014929    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874427    4.380537   15.001010    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392123    6.237692   15.799694    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.131881    5.893979   16.696231    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.788811    5.502623   17.574651    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481134    5.124958   18.227780    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.082411    4.696636   18.963259    ( 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 04:44:53  -109.278311  -2.72
iter:   2 04:45:51  -110.783761  -2.82  -2.64
iter:   3 04:46:49  -109.207055  -3.17  -2.14
iter:   4 04:47:49  -109.159586  -4.01  -2.88
iter:   5 04:48:47  -109.159076c -4.54  -3.31
iter:   6 04:49:45  -109.156853c -4.89  -3.30
iter:   7 04:50:42  -109.156535c -4.96  -3.52
iter:   8 04:51:41  -109.156113c -5.45  -3.62
iter:   9 04:52:40  -109.155779c -5.55  -3.79
iter:  10 04:53:36  -109.156068c -5.88  -3.99
iter:  11 04:54:37  -109.155702c -6.17  -3.84
iter:  12 04:55:37  -109.155691c -6.48  -4.12c
iter:  13 04:56:36  -109.155674c -6.63  -4.22c
iter:  14 04:57:32  -109.155635c -6.64  -4.34c
iter:  15 04:58:33  -109.155628c -7.07  -4.43c
iter:  16 04:59:32  -109.155623c -7.33  -4.55c
iter:  17 05:00:28  -109.155620c -7.49c -4.59c

Converged after 17 iterations.

Dipole moment: (0.147988, -0.438427, 0.063997) |e|*Ang

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

Kinetic:       -190.685620
Potential:      +29.334376
External:        +0.000000
XC:             +55.897120
Entropy (-ST):   -2.054952
Local:           -2.674020
--------------------------
Free energy:   -110.183096
Extrapolated:  -109.155620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54838    1.41955
  0   283     -0.53796    1.37568
  0   284     -0.48880    1.14810
  0   285     -0.47339    1.07205

  1   282     -0.51395    1.26823
  1   283     -0.49669    1.18647
  1   284     -0.47572    1.08365
  1   285     -0.45255    0.96800


Fermi level: -0.45896

No gap

Forces in eV/Ang:
  0 Pd    0.00185    0.00675   -0.03379
  1 Au    0.00788    0.01047    0.02531
  2 Pd   -0.01102    0.00299    0.01544
  3 Pd    0.00947    0.00467    0.03025
  4 Pd    0.01706   -0.00995   -0.01364
  5 Pd    0.02064   -0.03053    0.00627
  6 Pd    0.01176    0.00167    0.01539
  7 Au    0.00075   -0.01890   -0.00444
  8 Pd   -0.03735    0.01246   -0.01416
  9 Au    0.00979   -0.00203    0.01901
 10 Pd   -0.01668    0.01909   -0.04820
 11 Pd   -0.03234    0.00721   -0.05415
 12 Pd    0.00326   -0.02048    0.01791
 13 Pd   -0.00325    0.01764    0.01400
 14 Pd    0.01835   -0.02522    0.00184
 15 Pd    0.00864    0.00006    0.00058
 16 Pd    0.00424    0.02177   -0.03055
 17 Pd   -0.00238   -0.00868   -0.00165
 18 Pd    0.00218    0.01107   -0.01554
 19 Pd   -0.01657    0.00798   -0.01457
 20 Pd    0.00524    0.00997    0.01410
 21 Pd   -0.00571   -0.00549   -0.01155
 22 Au    0.00760   -0.02620   -0.01751
 23 Pd   -0.01929   -0.00956   -0.00552
 24 Pd   -0.01310    0.02825    0.00414
 25 Pd   -0.00463    0.03276    0.03008
 26 Pd    0.00470   -0.02120    0.00346
 27 Au    0.03820    0.00870   -0.01820
 28 Pd   -0.01809   -0.00866    0.02355
 29 Au    0.00898    0.01221   -0.00930
 30 Pd    0.00299    0.00114   -0.03429
 31 Pd    0.02632   -0.02623    0.03348
 32 Pd   -0.01250   -0.01003    0.03591
 33 Pd    0.02700   -0.00832   -0.02514
 34 Au   -0.02316    0.00566   -0.00241
 35 Au   -0.01573    0.01775    0.01500
 36 Pd   -0.00698   -0.01421   -0.01902
 37 Pd    0.00419   -0.00372    0.03226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.373810    0.033275   10.136732    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.148201    2.205711   10.035552    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.567142    4.036453   10.882356    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.821166    1.853508   10.881786    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.217413    3.635629   11.592061    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.429981    1.475964   11.621793    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958235    3.322689   12.543409    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.127272    1.114040   12.555779    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702004    2.927559   13.357495    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903189    0.746354   13.354099    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383966    2.566733   14.173231    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.621967    0.380945   14.159428    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077542    2.202792   15.021374    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284621   -0.013605   15.016007    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787387    1.835827   15.816348    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584464    4.023034   15.803877    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493912    1.465390   16.594352    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298748    3.650416   16.563724    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216846    1.145832   17.514916    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994124    3.266802   17.525859    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902495    0.729764   18.256234    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682721    2.912488   18.248665    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.564247    0.399352   19.164578    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.342268    2.586753   18.961503    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.914084    4.396970   10.098809    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685053    6.561633   10.080508    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.339566    6.247896   10.819493    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.982210    5.805505   11.596763    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.737839    5.475802   12.563851    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.511981    5.118267   13.335996    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198319    4.753520   14.158036    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.642767    6.595417   15.021983    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872695    4.379024   15.011208    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.399333    6.237350   15.796458    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.130690    5.897056   16.698823    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.785711    5.505634   17.582340    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479380    5.124012   18.222683    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.079250    4.693886   18.964901    ( 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 05:01:57  -109.172615  -3.05
iter:   2 05:02:56  -109.258517  -3.78  -3.12
iter:   3 05:03:55  -109.169703c -4.13  -2.72
iter:   4 05:04:50  -109.162082c -4.76  -3.17
iter:   5 05:05:49  -109.161699c -5.15  -3.51
iter:   6 05:06:48  -109.161594c -5.22  -3.59
iter:   7 05:07:46  -109.161593c -5.43  -3.73
iter:   8 05:08:42  -109.161522c -5.81  -3.90
iter:   9 05:09:41  -109.161628c -5.99  -4.03c
iter:  10 05:10:39  -109.161416c -6.05  -3.86
iter:  11 05:11:37  -109.161271c -6.40  -4.08c
iter:  12 05:12:34  -109.161268c -6.78  -4.31c
iter:  13 05:13:32  -109.161241c -6.92  -4.35c
iter:  14 05:14:30  -109.161233c -6.94  -4.56c
iter:  15 05:15:28  -109.161247c -7.34  -4.76c
iter:  16 05:16:25  -109.161237c -7.68c -4.77c

Converged after 16 iterations.

Dipole moment: (0.060786, -0.599545, 0.081409) |e|*Ang

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

Kinetic:       -190.562130
Potential:      +29.229373
External:        +0.000000
XC:             +55.875051
Entropy (-ST):   -2.053738
Local:           -2.676662
--------------------------
Free energy:   -110.188106
Extrapolated:  -109.161237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54890    1.42037
  0   283     -0.53886    1.37817
  0   284     -0.48912    1.14816
  0   285     -0.47248    1.06594

  1   282     -0.51480    1.27071
  1   283     -0.49635    1.18330
  1   284     -0.47590    1.08296
  1   285     -0.45278    0.96754


Fermi level: -0.45927

No gap

Forces in eV/Ang:
  0 Pd   -0.00602    0.01031   -0.02850
  1 Au   -0.00535    0.01912    0.00634
  2 Pd   -0.00686   -0.00356    0.01158
  3 Pd    0.01874    0.00868    0.01888
  4 Pd    0.01336    0.00366   -0.00861
  5 Pd    0.00289    0.00052   -0.00738
  6 Pd    0.00576    0.00439    0.01826
  7 Au    0.00214   -0.00314   -0.00693
  8 Pd   -0.00868    0.01092    0.01107
  9 Au   -0.00367    0.00011    0.02215
 10 Pd   -0.00433    0.00776   -0.01878
 11 Pd    0.00913    0.01487   -0.01758
 12 Pd   -0.00720   -0.00459    0.00303
 13 Pd   -0.00584    0.00972    0.01162
 14 Pd    0.00655   -0.00508    0.00541
 15 Pd    0.00009   -0.00578   -0.01291
 16 Pd    0.00363    0.01801   -0.03439
 17 Pd    0.00116   -0.00314    0.00702
 18 Pd   -0.00514    0.00247   -0.00554
 19 Pd   -0.00843   -0.00278   -0.00722
 20 Pd   -0.00203    0.00601    0.00408
 21 Pd   -0.00734   -0.00308   -0.00995
 22 Au    0.00445   -0.00713   -0.01817
 23 Pd   -0.00260   -0.00444   -0.00574
 24 Pd   -0.00004    0.01006    0.00387
 25 Pd    0.00131    0.00569    0.01795
 26 Pd    0.01216   -0.01760   -0.00455
 27 Au    0.01469   -0.00395   -0.01128
 28 Pd   -0.00338   -0.00910    0.03263
 29 Au   -0.00373   -0.01423    0.00068
 30 Pd    0.00675   -0.00602   -0.00986
 31 Pd    0.00796   -0.01208    0.02115
 32 Pd   -0.01122   -0.00626    0.01232
 33 Pd    0.00941   -0.00577   -0.02252
 34 Au   -0.01534   -0.00412   -0.00375
 35 Au   -0.00881    0.01259    0.01096
 36 Pd   -0.00072   -0.01424   -0.01131
 37 Pd   -0.00070   -0.01031    0.01370

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.000    17.999   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    100.776   100.776   1.3% ||
Hamiltonian:                                16.167     0.070   0.0% |
 Atomic:                                     3.355     1.935   0.0% |
  XC Correction:                             1.421     1.421   0.0% |
 Calculate atomic Hamiltonians:              7.475     7.475   0.1% |
 Communicate:                                0.148     0.148   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 5.055     5.055   0.1% |
LCAO initialization:                        67.878     0.471   0.0% |
 LCAO eigensolver:                           6.100     0.001   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.757     0.757   0.0% |
  Orbital Layouts:                           0.346     0.346   0.0% |
  Potential matrix:                          4.885     4.885   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              59.451    59.451   0.8% |
 Set positions (LCAO WFS):                   1.857     0.622   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.769     0.769   0.0% |
  ST tci:                                    0.361     0.361   0.0% |
  mktci:                                     0.102     0.102   0.0% |
PWDescriptor:                                0.626     0.626   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                7649.599   240.575   3.0% ||
 Davidson:                                6546.785  1411.956  17.9% |------|
  Apply H:                                 548.863   540.332   6.8% |--|
   HMM T:                                    8.532     8.532   0.1% |
  Subspace diag:                          1103.602     0.043   0.0% |
   calc_h_matrix:                          764.783   208.453   2.6% ||
    Apply H:                               556.330   547.317   6.9% |--|
     HMM T:                                  9.013     9.013   0.1% |
   diagonalize:                             19.897    19.897   0.3% |
   rotate_psi:                             318.879   318.879   4.0% |-|
  calc. matrices:                         2409.012  1303.543  16.5% |------|
   Apply H:                               1105.469  1088.329  13.8% |-----|
    HMM T:                                  17.141    17.141   0.2% |
  diagonalize:                             448.429   448.429   5.7% |-|
  rotate_psi:                              624.923   624.923   7.9% |--|
 Density:                                  485.326     0.008   0.0% |
  Atomic density matrices:                   1.503     1.503   0.0% |
  Mix:                                     192.544   192.544   2.4% ||
  Multipole moments:                         0.133     0.133   0.0% |
  Pseudo density:                          291.138   291.129   3.7% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              349.825     1.736   0.0% |
  Atomic:                                   63.100    31.584   0.4% |
   XC Correction:                           31.515    31.515   0.4% |
  Calculate atomic Hamiltonians:           169.950   169.950   2.2% ||
  Communicate:                               2.466     2.466   0.0% |
  Poisson:                                   1.326     1.326   0.0% |
  XC 3D grid:                              111.246   111.246   1.4% ||
 Orthonormalize:                            27.088     0.003   0.0% |
  calc_s_matrix:                             4.697     4.697   0.1% |
  inverse-cholesky:                          0.364     0.364   0.0% |
  projections:                              14.842    14.842   0.2% |
  rotate_psi_s:                              7.183     7.183   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      40.372    40.372   0.5% |
-------------------------------------------------------------------
Total:                                              7893.446 100.0%

Memory usage: 918.60 MiB
Date: Mon Mar 27 05:16:42 2023
