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

User:   lacmarco@node502.cluster
Date:   Mon Mar 27 07:07:52 2023
Arch:   x86_64
Pid:    30792
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 33971, 34027
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*35*140 grid
  Fine grid: 84*70*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 177.64 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                AAu             Pd             
           Pd             Pd                   
                   Pd     Au                   
             Pd     Pd             Pd          
              Au      Pd    PPd                
        Pd             Pd             Pd       
                PAu    Pd       Au             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 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 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 Pd     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 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 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 Au     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Au     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 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 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 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:10:03  -143.735772
iter:   2 07:10:56  -134.067037  -1.35  -1.21
iter:   3 07:11:48  -132.047859  -1.39  -1.27
iter:   4 07:12:41  -160.455154  -0.71  -1.31
iter:   5 07:13:34  -122.888134  -0.91  -1.30
iter:   6 07:14:27  -115.635127  -1.74  -1.77
iter:   7 07:15:20  -115.804541  -2.30  -1.79
iter:   8 07:16:13  -113.321474  -2.15  -1.82
iter:   9 07:17:06  -111.938287  -2.52  -1.87
iter:  10 07:17:59  -111.565347  -2.35  -1.98
iter:  11 07:18:52  -111.615527  -2.55  -2.14
iter:  12 07:19:44  -111.621675c -3.29  -2.25
iter:  13 07:20:39  -111.660036c -3.40  -2.27
iter:  14 07:21:33  -111.577502c -3.17  -2.30
iter:  15 07:22:25  -111.294502  -3.06  -2.32
iter:  16 07:23:17  -111.279937  -3.72  -2.68
iter:  17 07:24:10  -111.272011c -4.26  -2.80
iter:  18 07:25:02  -111.276273c -4.11  -2.93
iter:  19 07:25:54  -111.278046c -4.22  -2.97
iter:  20 07:26:46  -111.268426c -4.65  -3.03
iter:  21 07:27:39  -111.267984c -4.95  -3.18
iter:  22 07:28:31  -111.266649c -5.22  -3.34
iter:  23 07:29:24  -111.265911c -5.29  -3.48
iter:  24 07:30:16  -111.265684c -5.68  -3.55
iter:  25 07:31:08  -111.265677c -5.66  -3.70
iter:  26 07:32:00  -111.266168c -6.09  -3.82
iter:  27 07:32:53  -111.265637c -6.65  -3.87
iter:  28 07:33:45  -111.265779c -6.38  -4.05c
iter:  29 07:34:37  -111.265780c -6.83  -4.16c
iter:  30 07:35:30  -111.265817c -7.14  -4.24c
iter:  31 07:36:22  -111.265731c -6.93  -4.30c
iter:  32 07:37:14  -111.265704c -7.07  -4.48c
iter:  33 07:38:07  -111.265704c -7.36  -4.59c
iter:  34 07:39:00  -111.265665c -7.71c -4.71c

Converged after 34 iterations.

Dipole moment: (1.349059, -0.337043, 0.052895) |e|*Ang

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

Kinetic:       -177.098099
Potential:      +14.861741
External:        +0.000000
XC:             +54.874712
Entropy (-ST):   -2.144894
Local:           -2.831571
--------------------------
Free energy:   -112.338111
Extrapolated:  -111.265665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37720    1.47313
  0   291     -0.34646    1.34552
  0   292     -0.30594    1.15647
  0   293     -0.27734    1.01479

  1   290     -0.34375    1.33357
  1   291     -0.30331    1.14362
  1   292     -0.29608    1.10805
  1   293     -0.26204    0.93837


Fermi level: -0.27439

No gap

Forces in eV/Ang:
  0 Pd    0.27596    0.08437    0.47043
  1 Pd    0.06327   -0.10231    0.43810
  2 Pd    0.12778    0.16296    0.08261
  3 Pd   -0.11629   -0.03159    0.04567
  4 Pd    0.01912    0.10001   -0.23113
  5 Au    0.04393    0.06784   -0.79822
  6 Pd   -0.09692   -0.00338   -0.03527
  7 Pd    0.03847   -0.03423   -0.21817
  8 Pd   -0.15227    0.14874   -0.08880
  9 Pd   -0.02528   -0.00999   -0.25328
 10 Pd    0.13768    0.15930   -0.25646
 11 Au   -0.12762   -0.24678    0.01245
 12 Au    0.07977    0.06742   -0.23800
 13 Pd    0.00903   -0.27518   -0.08650
 14 Pd   -0.12440    0.10310    0.09522
 15 Au   -0.26783    0.08158   -0.06007
 16 Au   -0.02396   -0.29211    0.28326
 17 Au    0.29417    0.24139    0.32541
 18 Pd    0.18285   -0.07714    0.61658
 19 Pd    0.23918    0.07041    0.44189
 20 Pd    0.10301    0.05264    0.12165
 21 Pd   -0.19268   -0.06319    0.15169
 22 Pd   -0.01777   -0.02616    0.03652
 23 Pd    0.01793    0.00185    0.02788
 24 Au   -0.08050   -0.07440   -0.25737
 25 Pd    0.05704    0.11724    0.12557
 26 Pd   -0.20730   -0.14689   -0.08621
 27 Pd   -0.06210   -0.21389   -0.19514
 28 Pd   -0.00612    0.01265    0.04257
 29 Pd    0.07598   -0.14965   -0.28518
 30 Pd    0.10948    0.10405   -0.14128
 31 Au   -0.04088    0.00579    0.01171
 32 Pd   -0.15757    0.02211   -0.12430
 33 Pd    0.04339    0.09797    0.11809
 34 Pd    0.22128   -0.04182    0.17372
 35 Pd   -0.13624    0.02804    0.45392
 36 Pd   -0.02165    0.05155    0.15735
 37 Pd   -0.03342    0.10250   -0.32899
 38 Pd   -0.24902   -0.09873   -0.58854

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307245    0.008437   10.116056    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080808    2.187981   10.112824    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600178    4.046351   10.896500    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780939    1.828685   10.892806    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281561    3.673688   11.684351    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.489210    1.472258   11.627643    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962205    3.296980   12.523163    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.180913    1.095683   12.504873    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674757    2.945823   13.337035    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892623    0.731738   13.320587    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396001    2.580510   14.139494    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.574638    0.341691   14.166385    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.082459    2.204954   14.960565    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280552   -0.027518   14.975716    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780128    1.842154   15.813112    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.560617    4.038213   15.797584    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.482421    1.436264   16.651142    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.309066    3.687825   16.655357    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195350    1.091392   17.503699    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995816    3.304359   17.486230    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905452    0.738002   18.273432    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670715    2.924631   18.276435    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585623    0.363753   19.084144    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384026    2.564766   19.083279    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861264    4.388984   10.043277    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669850    6.606360   10.081571    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361503    6.213578   10.879618    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.068272    5.840510   11.687950    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766118    5.496795   12.530947    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492415    5.114197   13.317397    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188013    4.773198   14.151013    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.660059    6.595215   14.985536    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853557    4.398635   14.971935    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386571    6.238064   15.815400    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096610    5.857717   16.640188    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.753106    5.498334   17.487433    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482651    5.134316   18.277001    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.173723    4.773042   19.047593    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.946995    6.951131   19.021638    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:40:18  -117.846921  -1.39
iter:   2 07:41:11  -116.534037  -1.56  -1.82
iter:   3 07:42:03  -118.246402  -2.01  -1.93
iter:   4 07:42:56  -111.985307  -2.53  -1.84
iter:   5 07:43:48  -111.748291  -2.96  -2.39
iter:   6 07:44:40  -111.692695  -3.16  -2.45
iter:   7 07:45:32  -111.623174c -3.72  -2.52
iter:   8 07:46:24  -111.566073c -3.75  -2.63
iter:   9 07:47:16  -111.548786c -3.93  -2.80
iter:  10 07:48:08  -111.545566c -4.42  -2.99
iter:  11 07:49:00  -111.543869c -4.70  -3.08
iter:  12 07:49:52  -111.551335c -4.59  -3.15
iter:  13 07:50:44  -111.542593c -4.76  -3.13
iter:  14 07:51:35  -111.542864c -5.33  -3.43
iter:  15 07:52:29  -111.542161c -5.21  -3.54
iter:  16 07:53:21  -111.541677c -5.48  -3.70
iter:  17 07:54:13  -111.541774c -5.71  -3.78
iter:  18 07:55:06  -111.541532c -6.22  -3.88
iter:  19 07:55:58  -111.541580c -6.23  -3.92
iter:  20 07:56:50  -111.541404c -6.64  -4.04c
iter:  21 07:57:45  -111.541462c -6.57  -4.03c
iter:  22 07:58:39  -111.541505c -6.72  -4.17c
iter:  23 07:59:31  -111.541483c -6.94  -4.27c
iter:  24 08:00:22  -111.541617c -6.89  -4.34c
iter:  25 08:01:13  -111.541574c -7.00  -4.40c
iter:  26 08:02:05  -111.541643c -7.57c -4.57c

Converged after 26 iterations.

Dipole moment: (1.485929, 0.714719, -0.069955) |e|*Ang

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

Kinetic:       -182.230108
Potential:      +19.179963
External:        +0.000000
XC:             +55.427046
Entropy (-ST):   -2.136477
Local:           -2.850305
--------------------------
Free energy:   -112.609881
Extrapolated:  -111.541643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38895    1.47367
  0   291     -0.35928    1.35089
  0   292     -0.31732    1.15538
  0   293     -0.28696    1.00484

  1   290     -0.35069    1.31266
  1   291     -0.31462    1.14220
  1   292     -0.30172    1.07847
  1   293     -0.27315    0.93591


Fermi level: -0.28599

No gap

Forces in eV/Ang:
  0 Pd    0.22316   -0.00773    0.17034
  1 Pd    0.05228   -0.02155    0.17239
  2 Pd   -0.05120    0.07101   -0.04483
  3 Pd    0.01822    0.03643   -0.01225
  4 Pd    0.01812    0.02780   -0.20879
  5 Au   -0.11648   -0.00188   -0.31136
  6 Pd   -0.01211    0.06975   -0.06134
  7 Pd   -0.10640   -0.02704    0.08294
  8 Pd    0.01915   -0.08387   -0.06223
  9 Pd    0.01635   -0.00396   -0.01093
 10 Pd   -0.04194   -0.04858   -0.00842
 11 Au    0.02897    0.15841   -0.16328
 12 Au   -0.10575   -0.04702    0.11141
 13 Pd   -0.00780    0.07377   -0.01677
 14 Pd   -0.03790    0.02683    0.00578
 15 Au    0.06288   -0.06196    0.07781
 16 Au    0.15633    0.11615   -0.07888
 17 Au   -0.01465   -0.13447   -0.11585
 18 Pd    0.20815    0.13363    0.14410
 19 Pd    0.12578   -0.02608    0.24449
 20 Pd    0.05228   -0.01789    0.11557
 21 Pd   -0.01778    0.00128    0.12123
 22 Pd   -0.09865    0.00864    0.12830
 23 Pd   -0.04107    0.06173    0.05243
 24 Au    0.03321   -0.07317   -0.13610
 25 Pd    0.05327   -0.05644    0.02170
 26 Pd   -0.01559    0.00768   -0.13157
 27 Pd   -0.09714   -0.03529   -0.15164
 28 Pd   -0.04536   -0.01155   -0.06358
 29 Pd   -0.00525   -0.05202   -0.00917
 30 Pd   -0.01411    0.00462    0.01518
 31 Au   -0.01563    0.06764    0.06116
 32 Pd   -0.07212    0.01064    0.04214
 33 Pd   -0.06786   -0.08567    0.03671
 34 Pd    0.15307   -0.05967   -0.12634
 35 Pd    0.07223   -0.03737    0.26196
 36 Pd   -0.10579   -0.00766    0.07087
 37 Pd   -0.01461    0.08193    0.00090
 38 Pd   -0.18889   -0.04956   -0.16181

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.343682    0.010033   10.151778    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089303    2.182160   10.147819    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597636    4.060234   10.893383    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779687    1.832300   10.892658    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284420    3.680225   11.651085    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.475914    1.474087   11.564225    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957733    3.305640   12.514383    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168717    1.091245   12.508651    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672527    2.939814   13.326514    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893908    0.730936   13.311503    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394924    2.579257   14.130628    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.574393    0.354078   14.146251    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.071602    2.201099   14.967316    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279847   -0.026627   14.970976    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771579    1.848664   15.816738    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.560363    4.032913   15.805530    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.501331    1.441963   16.649857    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.316182    3.678282   16.650710    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227067    1.105831   17.540574    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.018899    3.303227   17.530399    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915156    0.737357   18.291654    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662615    2.922868   18.296284    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572688    0.364042   19.101374    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379412    2.572577   19.090715    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.862986    4.377526   10.018344    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678279    6.602839   10.088121    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.353233    6.210071   10.860465    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.054177    5.829564   11.662959    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.760234    5.495729   12.524255    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494069    5.103105   13.307563    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189573    4.776947   14.148618    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.656851    6.603889   14.993575    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.839699    4.400645   14.973445    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379367    6.230284   15.823607    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.122576    5.848947   16.629605    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.758032    5.494493   17.534162    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468702    5.134924   18.290695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.170871    4.786455   19.037690    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.915684    6.941899   18.983391    ( 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 08:03:22  -116.565763  -1.68
iter:   2 08:04:14  -147.312534  -1.26  -1.86
iter:   3 08:05:07  -114.701237  -1.78  -1.45
iter:   4 08:06:00  -112.592112  -2.41  -2.09
iter:   5 08:06:53  -111.850152  -3.00  -2.29
iter:   6 08:07:45  -111.839947  -3.92  -2.58
iter:   7 08:08:37  -111.698990c -3.09  -2.61
iter:   8 08:09:30  -111.675196c -4.24  -2.81
iter:   9 08:10:22  -111.661254c -4.17  -2.93
iter:  10 08:11:14  -111.658798c -4.42  -3.11
iter:  11 08:12:06  -111.657246c -4.84  -3.22
iter:  12 08:13:00  -111.657993c -5.07  -3.28
iter:  13 08:13:54  -111.673314c -4.73  -3.33
iter:  14 08:14:49  -111.655678c -5.23  -3.08
iter:  15 08:15:43  -111.655971c -5.68  -3.60
iter:  16 08:16:37  -111.655843c -5.83  -3.70
iter:  17 08:17:31  -111.655527c -5.81  -3.82
iter:  18 08:18:23  -111.655597c -5.98  -4.02c
iter:  19 08:19:17  -111.655636c -6.55  -4.08c
iter:  20 08:20:10  -111.655384c -6.70  -4.10c
iter:  21 08:21:02  -111.655533c -7.00  -4.07c
iter:  22 08:21:54  -111.655455c -6.73  -4.22c
iter:  23 08:22:46  -111.655493c -6.84  -4.32c
iter:  24 08:23:38  -111.655532c -7.12  -4.45c
iter:  25 08:24:31  -111.655503c -7.29  -4.66c
iter:  26 08:25:24  -111.655557c -7.73c -4.90c

Converged after 26 iterations.

Dipole moment: (1.309414, 0.619188, -0.057678) |e|*Ang

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

Kinetic:       -186.690377
Potential:      +22.798433
External:        +0.000000
XC:             +56.120087
Entropy (-ST):   -2.117542
Local:           -2.824929
--------------------------
Free energy:   -112.714328
Extrapolated:  -111.655557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40195    1.46978
  0   291     -0.37505    1.35859
  0   292     -0.32980    1.14795
  0   293     -0.29897    0.99489

  1   290     -0.36350    1.30725
  1   291     -0.33141    1.15579
  1   292     -0.31194    1.05963
  1   293     -0.28873    0.94374


Fermi level: -0.30000

No gap

Forces in eV/Ang:
  0 Pd    0.13586   -0.05117   -0.03800
  1 Pd    0.04754   -0.00638    0.00913
  2 Pd   -0.06630    0.00469   -0.07817
  3 Pd    0.02029    0.03312   -0.05057
  4 Pd   -0.05210   -0.03493   -0.09250
  5 Au   -0.04032    0.01783   -0.11510
  6 Pd   -0.00064    0.03941    0.06360
  7 Pd   -0.09102    0.03804    0.19241
  8 Pd    0.02351   -0.01402   -0.00114
  9 Pd   -0.03965    0.00977    0.07814
 10 Pd   -0.06277   -0.03042   -0.10192
 11 Au    0.02672    0.06128   -0.07032
 12 Au   -0.00092   -0.00550    0.06392
 13 Pd   -0.02095    0.05482   -0.02014
 14 Pd    0.03935   -0.01849    0.01183
 15 Au   -0.02426   -0.00318    0.03176
 16 Au    0.01514   -0.03676   -0.00175
 17 Au    0.00748   -0.02559   -0.03088
 18 Pd    0.12414    0.10955    0.02668
 19 Pd   -0.00181    0.00778    0.11310
 20 Pd    0.04949   -0.04180    0.09184
 21 Pd    0.09407   -0.02935    0.07841
 22 Pd   -0.05924    0.02079   -0.02426
 23 Pd   -0.04671    0.05845    0.01693
 24 Au    0.05116   -0.05287   -0.06801
 25 Pd    0.05010   -0.06490   -0.00231
 26 Pd    0.04169    0.04091   -0.09131
 27 Pd   -0.07661    0.02103   -0.06051
 28 Pd   -0.05120   -0.01356   -0.01800
 29 Pd   -0.00483    0.04225    0.05379
 30 Pd   -0.07278    0.02411   -0.03509
 31 Au   -0.01160   -0.06953    0.06759
 32 Pd    0.07470   -0.03207    0.05165
 33 Pd    0.04598    0.01197   -0.02008
 34 Pd   -0.02058   -0.01589   -0.16270
 35 Pd    0.10950   -0.02685    0.08961
 36 Pd   -0.02255   -0.04452    0.02902
 37 Pd   -0.05943    0.01584   -0.00976
 38 Pd   -0.12782    0.00981    0.04821

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.380693    0.004430   10.166158    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100223    2.177605   10.168308    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588990    4.068355   10.882129    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780446    1.837946   10.885934    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278159    3.678997   11.622191    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.465918    1.478353   11.512701    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954578    3.314440   12.519942    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151664    1.094665   12.534728    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672865    2.937836   13.321230    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888226    0.731919   13.315805    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387467    2.576765   14.108775    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.576281    0.363761   14.128958    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.068751    2.199918   14.975483    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276682   -0.022452   14.965046    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772361    1.849862   15.821189    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.552736    4.031762   15.812112    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509986    1.434300   16.653377    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.324233    3.674733   16.649413    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.259281    1.125809   17.566961    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.030529    3.305003   17.569367    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.927389    0.731833   18.313394    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670494    2.917020   18.317106    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559148    0.366778   19.104600    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371225    2.583918   19.096272    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869842    4.364598    9.995621    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689453    6.593886   10.092023    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.353215    6.212559   10.838997    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.037029    5.825480   11.642237    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.750578    5.493562   12.519863    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495098    5.103014   13.307577    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.181189    4.783359   14.140539    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.653397    6.596989   15.006475    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.843213    4.397036   14.979640    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384107    6.230688   15.825410    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.132248    5.842852   16.604732    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.773691    5.489624   17.570817    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.460074    5.129440   18.302202    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.160700    4.795123   19.027781    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.882091    6.938523   18.967821    ( 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 08:26:43  -113.300912  -1.88
iter:   2 08:27:38  -115.510152  -2.00  -2.09
iter:   3 08:28:32  -114.500634  -2.31  -1.98
iter:   4 08:29:26  -111.805146  -2.97  -2.04
iter:   5 08:30:21  -111.737976  -3.47  -2.77
iter:   6 08:31:15  -111.723379c -4.02  -2.88
iter:   7 08:32:08  -111.723877c -4.43  -3.04
iter:   8 08:33:01  -111.716837c -4.28  -3.07
iter:   9 08:33:55  -111.714753c -4.84  -3.19
iter:  10 08:34:50  -111.712514c -5.01  -3.32
iter:  11 08:35:43  -111.712613c -5.05  -3.45
iter:  12 08:36:37  -111.712230c -5.36  -3.68
iter:  13 08:37:30  -111.711990c -5.85  -3.70
iter:  14 08:38:23  -111.712191c -5.80  -3.81
iter:  15 08:39:17  -111.711937c -5.98  -3.94
iter:  16 08:40:11  -111.712255c -6.30  -4.00c
iter:  17 08:41:04  -111.712032c -6.56  -4.04c
iter:  18 08:41:58  -111.712037c -6.85  -4.15c
iter:  19 08:42:50  -111.712012c -6.86  -4.18c
iter:  20 08:43:43  -111.711954c -6.79  -4.23c
iter:  21 08:44:36  -111.712075c -7.06  -4.38c
iter:  22 08:45:30  -111.711950c -7.31  -4.48c
iter:  23 08:46:23  -111.712036c -7.21  -4.62c
iter:  24 08:47:16  -111.712009c -7.77c -4.88c

Converged after 24 iterations.

Dipole moment: (1.233172, 0.842427, -0.082964) |e|*Ang

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

Kinetic:       -190.750180
Potential:      +26.121632
External:        +0.000000
XC:             +56.792473
Entropy (-ST):   -2.096248
Local:           -2.827810
--------------------------
Free energy:   -112.760133
Extrapolated:  -111.712009

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41420    1.46423
  0   291     -0.39105    1.36872
  0   292     -0.33939    1.12796
  0   293     -0.31298    0.99657

  1   290     -0.37604    1.30216
  1   291     -0.34658    1.16312
  1   292     -0.32396    1.05144
  1   293     -0.30303    0.94690


Fermi level: -0.31366

No gap

Forces in eV/Ang:
  0 Pd    0.05077   -0.03121   -0.07653
  1 Pd    0.02422   -0.02078   -0.02098
  2 Pd   -0.02313   -0.01537   -0.03885
  3 Pd   -0.00740   -0.00057   -0.01508
  4 Pd   -0.06316   -0.03308   -0.02109
  5 Au    0.04134   -0.01673   -0.02478
  6 Pd   -0.00576    0.01475    0.05107
  7 Pd   -0.02338    0.02556    0.04034
  8 Pd    0.01634    0.01555   -0.00373
  9 Pd   -0.03128   -0.00063    0.05561
 10 Pd   -0.06215    0.02880   -0.01085
 11 Au   -0.00335    0.01894   -0.04375
 12 Au    0.03541    0.03029    0.08186
 13 Pd   -0.00083    0.00586    0.01341
 14 Pd    0.02679   -0.05740    0.04662
 15 Au    0.07308   -0.04636    0.03199
 16 Au    0.02289    0.02890   -0.01960
 17 Au   -0.06854   -0.02236   -0.05793
 18 Pd   -0.00450    0.01353    0.00039
 19 Pd   -0.00204    0.03788    0.01420
 20 Pd    0.01972   -0.03047    0.03157
 21 Pd    0.07860   -0.02139    0.02172
 22 Pd   -0.01227   -0.00139   -0.04027
 23 Pd   -0.01105    0.01005   -0.00511
 24 Au    0.01287   -0.01856    0.00523
 25 Pd    0.02373    0.00193    0.02457
 26 Pd    0.02953    0.04241   -0.01987
 27 Pd   -0.00599    0.02475   -0.03634
 28 Pd   -0.03825    0.00051   -0.00677
 29 Pd   -0.02725    0.07582    0.00682
 30 Pd   -0.03967   -0.02555   -0.05041
 31 Au   -0.01204   -0.01733    0.05065
 32 Pd    0.03761   -0.03533    0.03750
 33 Pd    0.01051   -0.00176   -0.03602
 34 Pd    0.00865    0.00656   -0.04867
 35 Pd   -0.00861    0.02539    0.01186
 36 Pd    0.04230   -0.03624   -0.01007
 37 Pd   -0.05692   -0.00119    0.00913
 38 Pd   -0.04354    0.02706    0.05438

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.397897   -0.000247   10.163298    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106269    2.173285   10.173590    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584648    4.069507   10.875047    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779125    1.839104   10.882833    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269098    3.675322   11.610769    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.468544    1.477447   11.492218    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952559    3.318604   12.526892    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144665    1.098205   12.544480    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674288    2.939631   13.318702    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883079    0.731947   13.322218    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378511    2.580483   14.101477    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.575721    0.367921   14.118720    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.072339    2.203571   14.987057    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275934   -0.021882   14.964943    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774926    1.843579   15.828622    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.559482    4.025604   15.817769    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.515713    1.435674   16.652599    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.318679    3.671517   16.642737    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.267818    1.132126   17.576959    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.034948    3.310396   17.583417    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933352    0.727004   18.323369    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680853    2.912767   18.325858    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554005    0.367064   19.101312    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367962    2.587959   19.097299    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.872650    4.358647    9.989204    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695459    6.592580   10.096830    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.355665    6.217683   10.830649    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.031723    5.826316   11.631154    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.743377    5.493177   12.517873    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492223    5.111406   13.306736    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174971    4.782017   14.131794    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.650813    6.593955   15.016062    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.847249    4.392015   14.985276    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386121    6.230443   15.822140    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.137749    5.841766   16.593566    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775501    5.491763   17.584310    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.462801    5.123956   18.304674    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.151096    4.797931   19.025076    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.866914    6.940348   18.967001    ( 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 08:48:36  -112.019581  -2.57
iter:   2 08:49:29  -112.784196  -2.75  -2.47
iter:   3 08:50:22  -112.445417  -2.96  -2.23
iter:   4 08:51:14  -111.735713  -3.64  -2.28
iter:   5 08:52:07  -111.733495  -4.47  -3.18
iter:   6 08:52:59  -111.731860c -4.93  -3.26
iter:   7 08:53:51  -111.729170c -4.70  -3.35
iter:   8 08:54:44  -111.729096c -5.32  -3.61
iter:   9 08:55:36  -111.729037c -5.58  -3.69
iter:  10 08:56:28  -111.730632c -5.53  -3.73
iter:  11 08:57:21  -111.728378c -5.49  -3.35
iter:  12 08:58:14  -111.728277c -6.20  -4.03c
iter:  13 08:59:06  -111.728302c -6.34  -4.11c
iter:  14 08:59:58  -111.728237c -6.57  -4.25c
iter:  15 09:00:49  -111.728243c -6.74  -4.37c
iter:  16 09:01:42  -111.728495c -6.96  -4.43c
iter:  17 09:02:35  -111.728164c -7.24  -4.19c
iter:  18 09:03:26  -111.728193c -7.60c -4.49c

Converged after 18 iterations.

Dipole moment: (1.484264, 0.988978, -0.100056) |e|*Ang

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

Kinetic:       -192.066886
Potential:      +27.173731
External:        +0.000000
XC:             +57.036956
Entropy (-ST):   -2.088238
Local:           -2.827875
--------------------------
Free energy:   -112.772312
Extrapolated:  -111.728193

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41823    1.45983
  0   291     -0.39756    1.37461
  0   292     -0.34166    1.11380
  0   293     -0.31862    0.99908

  1   290     -0.38029    1.29808
  1   291     -0.35074    1.15832
  1   292     -0.32905    1.05115
  1   293     -0.30834    0.94770


Fermi level: -0.31881

No gap

Forces in eV/Ang:
  0 Pd    0.01590   -0.01183   -0.06119
  1 Pd   -0.00014   -0.01147   -0.00994
  2 Pd    0.00370   -0.01054   -0.00140
  3 Pd    0.00755   -0.01157    0.02624
  4 Pd   -0.02324   -0.00194    0.00384
  5 Au    0.03186   -0.01923   -0.00334
  6 Pd   -0.01320   -0.01243    0.01100
  7 Pd    0.00920    0.02289   -0.00877
  8 Pd   -0.00014    0.01237   -0.00598
  9 Pd   -0.02248    0.01586    0.03183
 10 Pd   -0.00537    0.01451   -0.00397
 11 Au    0.00971    0.00769   -0.01668
 12 Au    0.00391    0.00355    0.04708
 13 Pd    0.00341    0.00009    0.00322
 14 Pd    0.02414   -0.02923    0.03794
 15 Au   -0.00318    0.00335    0.00635
 16 Au    0.00720   -0.02300   -0.02278
 17 Au    0.00727    0.01680   -0.01805
 18 Pd   -0.03229   -0.00419   -0.00173
 19 Pd   -0.00575    0.01916   -0.01267
 20 Pd   -0.01064   -0.00718   -0.00072
 21 Pd    0.01411    0.00224   -0.01095
 22 Pd    0.01580   -0.01480   -0.04177
 23 Pd    0.01505   -0.01381    0.00068
 24 Au   -0.00372   -0.00242    0.03066
 25 Pd    0.00692    0.01695    0.03232
 26 Pd    0.00624    0.01563    0.00829
 27 Pd    0.01596    0.00500   -0.01653
 28 Pd   -0.01576    0.00790    0.00940
 29 Pd   -0.04136    0.04694   -0.01827
 30 Pd   -0.00767   -0.01315   -0.03588
 31 Au   -0.01621   -0.02410    0.03592
 32 Pd    0.04193   -0.01710    0.02424
 33 Pd    0.01365    0.00301   -0.03047
 34 Pd   -0.02186   -0.00481    0.01816
 35 Pd   -0.00748    0.01434   -0.01570
 36 Pd    0.02104   -0.00457   -0.02135
 37 Pd   -0.02768   -0.00985   -0.01417
 38 Pd   -0.00810    0.01738    0.03674

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.403861   -0.002895   10.154716    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107623    2.170949   10.173353    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583915    4.068387   10.873121    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779960    1.838002   10.885397    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264160    3.674207   11.608574    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.472883    1.474744   11.487515    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950519    3.318083   12.529759    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144029    1.101888   12.545961    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674783    2.941281   13.317367    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.879137    0.733977   13.327936    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375631    2.582869   14.099577    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.577030    0.370378   14.114024    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.073340    2.204659   14.996037    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276170   -0.021302   14.965376    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778629    1.838433   15.834981    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.560921    4.024491   15.820027    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.518194    1.433543   16.649100    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.318071    3.672446   16.638430    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.265834    1.133349   17.578566    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.035167    3.313888   17.584922    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933314    0.724933   18.325584    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685111    2.912178   18.326479    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554699    0.365299   19.095475    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369045    2.587225   19.097686    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.872957    4.356958    9.991680    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697712    6.594192   10.101894    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.357195    6.220969   10.829685    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032442    5.827296   11.626531    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739705    5.494056   12.518464    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486252    5.119275   13.304533    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172468    4.779969   14.125486    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.648198    6.590316   15.022848    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853520    4.388730   14.989814    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388148    6.230520   15.817494    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.136214    5.840843   16.592950    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775271    5.493939   17.585318    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465883    5.122092   18.302485    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.145465    4.797346   19.023018    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.862423    6.942967   18.971817    ( 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 09:04:45  -111.879062  -3.19
iter:   2 09:05:37  -115.382169  -2.67  -2.60
iter:   3 09:06:30  -111.790092  -3.08  -1.97
iter:   4 09:07:22  -111.735691  -3.97  -2.83
iter:   5 09:08:15  -111.735318c -4.67  -3.39
iter:   6 09:09:09  -111.734043c -5.34  -3.56
iter:   7 09:10:03  -111.734031c -5.42  -3.74
iter:   8 09:10:56  -111.734040c -5.87  -3.90
iter:   9 09:11:48  -111.733611c -6.13  -3.98
iter:  10 09:12:40  -111.733483c -6.36  -4.02c
iter:  11 09:13:35  -111.733690c -6.64  -4.25c
iter:  12 09:14:27  -111.733374c -6.62  -4.34c
iter:  13 09:15:20  -111.733437c -7.12  -4.28c
iter:  14 09:16:12  -111.733496c -7.12  -4.48c
iter:  15 09:17:07  -111.733534c -7.41c -4.74c

Converged after 15 iterations.

Dipole moment: (1.697781, 1.044012, -0.106878) |e|*Ang

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

Kinetic:       -192.372209
Potential:      +27.436698
External:        +0.000000
XC:             +57.066558
Entropy (-ST):   -2.087253
Local:           -2.820954
--------------------------
Free energy:   -112.777161
Extrapolated:  -111.733534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41839    1.45929
  0   291     -0.39841    1.37694
  0   292     -0.34115    1.10974
  0   293     -0.31901    0.99951

  1   290     -0.38037    1.29704
  1   291     -0.34932    1.14993
  1   292     -0.32966    1.05271
  1   293     -0.30837    0.94636


Fermi level: -0.31911

No gap

Forces in eV/Ang:
  0 Pd    0.01564   -0.00975   -0.02599
  1 Pd    0.00085    0.00076   -0.00288
  2 Pd    0.00660   -0.00495   -0.00032
  3 Pd    0.00949   -0.00353    0.02031
  4 Pd   -0.00471    0.01209   -0.00220
  5 Au    0.02140   -0.01001   -0.00895
  6 Pd   -0.00955   -0.00779    0.00832
  7 Pd    0.00008    0.00692   -0.01442
  8 Pd   -0.00226    0.00828    0.00244
  9 Pd   -0.00986    0.01962    0.03128
 10 Pd    0.00431    0.02003   -0.01056
 11 Au    0.00831   -0.00196   -0.00973
 12 Au    0.00830   -0.00584    0.01027
 13 Pd   -0.00008   -0.01881   -0.00261
 14 Pd    0.00693   -0.01120    0.01607
 15 Au   -0.00167   -0.00351   -0.00849
 16 Au    0.01010   -0.00916   -0.01056
 17 Au    0.00627    0.01395    0.00178
 18 Pd   -0.02327   -0.00699    0.02130
 19 Pd    0.00489    0.00345    0.00425
 20 Pd   -0.00912    0.00660    0.00879
 21 Pd   -0.00644    0.00094   -0.00198
 22 Pd    0.00647   -0.00672   -0.02614
 23 Pd    0.01188   -0.00970   -0.00595
 24 Au   -0.00509   -0.00084    0.02219
 25 Pd   -0.00213    0.00547    0.02325
 26 Pd   -0.00311   -0.00090    0.00299
 27 Pd    0.01498   -0.00166   -0.01929
 28 Pd   -0.01403    0.00429    0.01441
 29 Pd   -0.02138    0.01371   -0.01089
 30 Pd    0.01050    0.00807   -0.01815
 31 Au   -0.01067    0.00327    0.01353
 32 Pd   -0.01085   -0.00935    0.00829
 33 Pd    0.00576   -0.00599   -0.02789
 34 Pd    0.00321   -0.00496    0.01364
 35 Pd   -0.01367    0.00748    0.00945
 36 Pd   -0.00010    0.00457   -0.01009
 37 Pd   -0.00407   -0.00595   -0.00435
 38 Pd    0.00079    0.00084    0.01554

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.606    18.606   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.811    93.811   1.2% |
Hamiltonian:                                15.489     0.082   0.0% |
 Atomic:                                     2.287     1.177   0.0% |
  XC Correction:                             1.110     1.110   0.0% |
 Calculate atomic Hamiltonians:              8.260     8.260   0.1% |
 Communicate:                                0.103     0.103   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 4.691     4.691   0.1% |
LCAO initialization:                        67.450     0.436   0.0% |
 LCAO eigensolver:                           5.621     0.002   0.0% |
  Calculate projections:                     0.049     0.049   0.0% |
  DenseAtomicCorrection:                     0.048     0.048   0.0% |
  Distribute overlap matrix:                 0.344     0.344   0.0% |
  Orbital Layouts:                           0.414     0.414   0.0% |
  Potential matrix:                          4.714     4.714   0.1% |
  Sum over cells:                            0.051     0.051   0.0% |
 LCAO to grid:                              59.891    59.891   0.8% |
 Set positions (LCAO WFS):                   1.501     0.328   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.744     0.744   0.0% |
  ST tci:                                    0.333     0.333   0.0% |
  mktci:                                     0.093     0.093   0.0% |
PWDescriptor:                                0.542     0.542   0.0% |
Redistribute:                                0.039     0.039   0.0% |
SCF-cycle:                                7537.338   166.153   2.1% ||
 Davidson:                                6512.565  1332.330  17.1% |------|
  Apply H:                                 544.838   533.256   6.9% |--|
   HMM T:                                   11.583    11.583   0.1% |
  Subspace diag:                          1064.310     0.039   0.0% |
   calc_h_matrix:                          742.046   194.239   2.5% ||
    Apply H:                               547.807   536.314   6.9% |--|
     HMM T:                                 11.493    11.493   0.1% |
   diagonalize:                             22.854    22.854   0.3% |
   rotate_psi:                             299.371   299.371   3.9% |-|
  calc. matrices:                         2321.516  1246.886  16.0% |-----|
   Apply H:                               1074.630  1051.723  13.5% |----|
    HMM T:                                  22.907    22.907   0.3% |
  diagonalize:                             639.233   639.233   8.2% |--|
  rotate_psi:                              610.338   610.338   7.9% |--|
 Density:                                  494.337     0.007   0.0% |
  Atomic density matrices:                   1.668     1.668   0.0% |
  Mix:                                     199.853   199.853   2.6% ||
  Multipole moments:                         0.142     0.142   0.0% |
  Pseudo density:                          292.666   292.659   3.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              339.806     1.605   0.0% |
  Atomic:                                   59.459    35.326   0.5% |
   XC Correction:                           24.133    24.133   0.3% |
  Calculate atomic Hamiltonians:           171.925   171.925   2.2% ||
  Communicate:                               1.711     1.711   0.0% |
  Poisson:                                   1.310     1.310   0.0% |
  XC 3D grid:                              103.797   103.797   1.3% ||
 Orthonormalize:                            24.476     0.003   0.0% |
  calc_s_matrix:                             4.246     4.246   0.1% |
  inverse-cholesky:                          0.494     0.494   0.0% |
  projections:                              13.258    13.258   0.2% |
  rotate_psi_s:                              6.475     6.475   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.709    36.709   0.5% |
-------------------------------------------------------------------
Total:                                              7769.986 100.0%

Memory usage: 963.61 MiB
Date: Mon Mar 27 09:17:22 2023
