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

User:   lacmarco@node058.cluster
Date:   Sun Mar 26 23:06:53 2023
Arch:   x86_64
Pid:    90014
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 172.05 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 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 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 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 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 Au     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:08:33  -139.870845
iter:   2 23:09:08  -130.191925  -1.34  -1.21
iter:   3 23:09:42  -123.690125  -1.43  -1.27
iter:   4 23:10:17  -113.096855  -0.65  -1.33
iter:   5 23:10:52  -111.621088  -1.80  -1.73
iter:   6 23:11:26  -117.463116  -1.88  -1.78
iter:   7 23:12:01  -110.143048  -2.15  -1.70
iter:   8 23:12:35  -108.968929  -2.48  -1.93
iter:   9 23:13:09  -108.645296  -2.37  -2.01
iter:  10 23:13:44  -108.496653  -2.73  -2.14
iter:  11 23:14:19  -108.426301c -3.05  -2.23
iter:  12 23:14:54  -108.785782  -3.01  -2.30
iter:  13 23:15:30  -108.241296  -3.07  -2.24
iter:  14 23:16:08  -108.169296  -3.26  -2.45
iter:  15 23:16:47  -108.155256c -4.02  -2.61
iter:  16 23:17:25  -108.144269c -3.82  -2.67
iter:  17 23:18:02  -108.145398c -4.05  -2.78
iter:  18 23:18:40  -108.157693c -4.48  -2.80
iter:  19 23:19:17  -108.141082c -4.65  -2.77
iter:  20 23:19:55  -108.140238c -4.28  -2.88
iter:  21 23:20:33  -108.141407c -4.82  -3.03
iter:  22 23:21:10  -108.139319c -4.70  -3.12
iter:  23 23:21:48  -108.138934c -4.90  -3.35
iter:  24 23:22:26  -108.139677c -5.46  -3.71
iter:  25 23:23:04  -108.138260c -5.81  -3.48
iter:  26 23:23:42  -108.137650c -5.62  -3.85
iter:  27 23:24:20  -108.137579c -6.38  -4.17c
iter:  28 23:24:57  -108.137587c -6.75  -4.23c
iter:  29 23:25:35  -108.137568c -7.03  -4.28c
iter:  30 23:26:12  -108.137637c -7.00  -4.40c
iter:  31 23:26:51  -108.137561c -7.21  -4.38c
iter:  32 23:27:29  -108.137572c -7.54c -4.31c

Converged after 32 iterations.

Dipole moment: (0.716430, 1.247637, -0.174781) |e|*Ang

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

Kinetic:       -176.264364
Potential:      +18.213928
External:        +0.000000
XC:             +53.666009
Entropy (-ST):   -2.101050
Local:           -2.702619
--------------------------
Free energy:   -109.188097
Extrapolated:  -108.137572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.46972    1.36174
  0   283     -0.45082    1.27698
  0   284     -0.41547    1.10722
  0   285     -0.40036    1.03209

  1   282     -0.47967    1.40418
  1   283     -0.43567    1.20567
  1   284     -0.42417    1.15001
  1   285     -0.38883    0.97444


Fermi level: -0.39394

No gap

Forces in eV/Ang:
  0 Pd    0.25432    0.02943    0.59057
  1 Pd    0.20499   -0.08612    0.36033
  2 Au   -0.16957   -0.12931   -0.69352
  3 Pd   -0.10913    0.00097    0.09893
  4 Au    0.38323   -0.05744   -0.90997
  5 Pd   -0.13532   -0.34227   -0.33575
  6 Pd    0.11848    0.04939   -0.14542
  7 Pd    0.01719   -0.27053   -0.31925
  8 Pd   -0.32864   -0.25589    0.13446
  9 Pd    0.11611    0.16073   -0.26965
 10 Au   -0.21707   -0.32182    0.30949
 11 Pd    0.07934    0.10205   -0.11838
 12 Au    0.14393    0.16930   -0.03715
 13 Pd   -0.21507   -0.29034    0.03058
 14 Pd    0.14681    0.32463   -0.02416
 15 Pd   -0.23819   -0.28223    0.25223
 16 Pd    0.19949    0.13570    0.05211
 17 Pd    0.08425   -0.05564    0.41496
 18 Pd   -0.09051    0.01879    0.43600
 19 Pd    0.10193    0.09591    0.34991
 20 Pd   -0.22698    0.12207    0.14668
 21 Pd   -0.04953    0.07963   -0.13365
 22 Au    0.16783    0.16126    0.43907
 23 Pd   -0.03058    0.12210   -0.40886
 24 Pd   -0.10290    0.02068    0.22089
 25 Pd   -0.09061    0.13756    0.06745
 26 Pd    0.06861    0.33673   -0.17835
 27 Pd   -0.01405    0.03877   -0.24298
 28 Pd   -0.37977    0.02848   -0.08211
 29 Au   -0.02226    0.24273   -0.06247
 30 Pd    0.40835    0.27717    0.01946
 31 Au   -0.33867   -0.06600    0.15911
 32 Pd   -0.02176    0.01189   -0.04154
 33 Au    0.20617   -0.02724    0.05945
 34 Pd    0.38407   -0.02208    0.23005
 35 Pd   -0.01115   -0.09754    0.09992
 36 Pd   -0.10374   -0.18682    0.05821
 37 Pd   -0.19168   -0.17458   -0.53979

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305081    0.002943   10.128071    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094981    2.189600   10.105047    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.570443    4.017124   10.818887    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781654    1.831940   10.898132    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.317972    3.657943   11.616467    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471284    1.431248   11.673889    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.983746    3.302257   12.512148    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178784    1.072053   12.494765    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.657120    2.905360   13.359361    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906762    0.748810   13.318950    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.360526    2.532398   14.196089    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595334    0.376573   14.153302    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.088875    2.215142   14.980651    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.258142   -0.029034   14.987423    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807249    1.864306   15.801175    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.563581    4.001832   15.828814    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504765    1.479045   16.628027    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288073    3.658122   16.664312    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168014    1.100985   17.485641    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982090    3.306909   17.477033    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872454    0.744944   18.275934    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685030    2.938912   18.247902    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.604183    0.382495   19.124398    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379174    2.576791   19.039606    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859024    4.398492   10.091103    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655086    6.608392   10.075759    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.389093    6.261940   10.870404    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.073077    5.865775   11.683166    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.728753    5.498378   12.518479    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.482591    5.153435   13.339668    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.217900    4.790510   14.167086    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.630279    6.588036   15.000276    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867138    4.397613   14.980212    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.402849    6.225544   15.809535    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.112888    5.859690   16.645821    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.765615    5.485776   17.452033    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474442    5.110479   18.267087    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157897    4.745334   19.026512    ( 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 23:28:37  -115.781359  -1.24
iter:   2 23:29:19  -122.805672  -1.41  -1.77
iter:   3 23:30:01  -115.645993  -1.68  -1.67
iter:   4 23:30:42  -109.481374  -2.38  -1.81
iter:   5 23:31:23  -108.934548  -2.55  -2.23
iter:   6 23:32:06  -108.573822  -2.89  -2.30
iter:   7 23:32:46  -108.532324  -3.12  -2.57
iter:   8 23:33:28  -108.545189c -3.67  -2.67
iter:   9 23:34:10  -108.500937c -3.91  -2.68
iter:  10 23:34:51  -108.495760c -4.49  -2.87
iter:  11 23:35:32  -108.489436c -4.28  -2.95
iter:  12 23:36:13  -108.488759c -4.38  -3.08
iter:  13 23:36:54  -108.488374c -4.88  -3.21
iter:  14 23:37:35  -108.486899c -4.83  -3.33
iter:  15 23:38:16  -108.503575c -4.97  -3.48
iter:  16 23:38:57  -108.486615c -4.88  -3.04
iter:  17 23:39:39  -108.486359c -5.43  -3.63
iter:  18 23:40:20  -108.486357c -5.99  -3.73
iter:  19 23:41:01  -108.486091c -5.80  -3.81
iter:  20 23:41:42  -108.486024c -6.06  -3.95
iter:  21 23:42:24  -108.486219c -6.38  -4.03c
iter:  22 23:43:05  -108.485991c -6.44  -3.77
iter:  23 23:43:46  -108.486078c -6.40  -4.11c
iter:  24 23:44:27  -108.486046c -6.94  -4.30c
iter:  25 23:45:08  -108.486088c -6.84  -4.42c
iter:  26 23:45:51  -108.486077c -6.96  -4.49c
iter:  27 23:46:31  -108.486031c -7.08  -4.58c
iter:  28 23:47:13  -108.486098c -7.39  -4.81c
iter:  29 23:47:55  -108.486035c -7.82c -4.49c

Converged after 29 iterations.

Dipole moment: (2.991533, 2.831096, -0.362948) |e|*Ang

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

Kinetic:       -181.699549
Potential:      +22.491755
External:        +0.000000
XC:             +54.478972
Entropy (-ST):   -2.101373
Local:           -2.706527
--------------------------
Free energy:   -109.536722
Extrapolated:  -108.486035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.48961    1.39394
  0   283     -0.46251    1.27377
  0   284     -0.43004    1.11805
  0   285     -0.41577    1.04722

  1   282     -0.49140    1.40147
  1   283     -0.44617    1.19665
  1   284     -0.43778    1.15600
  1   285     -0.39814    0.95915


Fermi level: -0.40632

No gap

Forces in eV/Ang:
  0 Pd    0.14779   -0.01710    0.20272
  1 Pd    0.23726   -0.09931    0.03172
  2 Au    0.07239   -0.03787   -0.18568
  3 Pd    0.01090    0.03189   -0.04732
  4 Au   -0.18084    0.03559   -0.26320
  5 Pd   -0.04387    0.07760   -0.17556
  6 Pd   -0.05325    0.03171    0.03229
  7 Pd   -0.07979    0.08086    0.17335
  8 Pd    0.05536    0.10332   -0.10355
  9 Pd   -0.07108   -0.02920    0.04421
 10 Au    0.13043    0.20004   -0.23123
 11 Pd   -0.03795   -0.03934   -0.03142
 12 Au   -0.07334   -0.03119   -0.00246
 13 Pd   -0.00136    0.02450    0.03903
 14 Pd   -0.05169   -0.10774    0.08029
 15 Pd    0.02040    0.06394   -0.02406
 16 Pd    0.03352   -0.14431    0.15121
 17 Pd    0.11687    0.01808   -0.09868
 18 Pd    0.02948    0.01723    0.23585
 19 Pd    0.08273   -0.02492    0.20133
 20 Pd   -0.01297    0.01617    0.04091
 21 Pd   -0.07382   -0.05472    0.04990
 22 Au    0.02077    0.07622    0.15776
 23 Pd   -0.07163    0.04154   -0.09281
 24 Pd   -0.07740   -0.01648    0.03911
 25 Pd    0.07296   -0.04407    0.00806
 26 Pd   -0.03918    0.01517   -0.12386
 27 Pd   -0.16411   -0.02974   -0.09488
 28 Pd    0.01637   -0.02008    0.00676
 29 Au    0.01257   -0.20914   -0.18455
 30 Pd   -0.06806   -0.07172   -0.11450
 31 Au    0.00045    0.08159    0.03879
 32 Pd    0.01167   -0.02087    0.02844
 33 Au    0.03461    0.04609    0.12586
 34 Pd    0.16752    0.06218    0.17508
 35 Pd    0.03106   -0.02206    0.15131
 36 Pd   -0.09444    0.06270    0.00055
 37 Pd   -0.11233   -0.06528   -0.23275

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.326818    0.001662   10.162956    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.125614    2.176771   10.116123    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.574922    4.010209   10.783735    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780576    1.835501   10.894954    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.305935    3.660689   11.568172    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463578    1.432684   11.647362    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.980320    3.306813   12.512683    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170288    1.075356   12.507313    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.656375    2.911464   13.350686    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901307    0.748939   13.318204    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.370452    2.547854   14.176912    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592785    0.374346   14.147332    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.083751    2.215230   14.979599    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.253482   -0.032402   14.992397    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804589    1.859153   15.809581    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560851    4.003012   15.831433    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512669    1.465872   16.645904    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302812    3.658962   16.662059    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169388    1.103292   17.520962    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993410    3.306155   17.506717    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.866255    0.749298   18.283551    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675798    2.934508   18.250638    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.610008    0.394337   19.151116    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370582    2.583962   19.020731    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.848275    4.397097   10.100076    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661284    6.606385   10.078068    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.386183    6.270685   10.852916    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.054566    5.863288   11.667540    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.722607    5.496747   12.517507    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.483520    5.135310   13.317873    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.218908    4.788361   14.154785    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.623228    6.595709   15.007919    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867977    4.395545   14.982498    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.411013    6.230088   15.824752    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.139536    5.866129   16.670078    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.768829    5.481282   17.470923    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.461784    5.113521   18.268368    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.141409    4.734428   18.989359    ( 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 23:48:58  -110.528949  -1.87
iter:   2 23:49:40  -110.029705  -2.02  -2.05
iter:   3 23:50:21  -110.729351  -2.54  -2.22
iter:   4 23:50:54  -108.681027  -3.05  -2.04
iter:   5 23:51:28  -108.617782  -3.84  -2.69
iter:   6 23:52:02  -108.607127c -3.82  -2.88
iter:   7 23:52:36  -108.602792c -4.08  -2.95
iter:   8 23:53:10  -108.595013c -4.37  -3.06
iter:   9 23:53:43  -108.594564c -4.83  -3.22
iter:  10 23:54:17  -108.601621c -5.00  -3.30
iter:  11 23:54:51  -108.593038c -4.91  -3.13
iter:  12 23:55:25  -108.592718c -5.18  -3.55
iter:  13 23:55:59  -108.592485c -5.77  -3.73
iter:  14 23:56:33  -108.592354c -5.71  -3.81
iter:  15 23:57:08  -108.592252c -5.98  -4.00c
iter:  16 23:57:57  -108.593001c -6.16  -4.09c
iter:  17 23:58:47  -108.592398c -6.53  -3.83
iter:  18 23:59:36  -108.592371c -6.86  -4.22c
iter:  19 00:00:26  -108.592388c -6.91  -4.30c
iter:  20 00:01:16  -108.592370c -6.96  -4.38c
iter:  21 00:02:06  -108.592378c -7.22  -4.46c
iter:  22 00:02:56  -108.592372c -7.34  -4.59c
iter:  23 00:03:46  -108.592440c -7.63c -4.67c

Converged after 23 iterations.

Dipole moment: (2.965068, 3.205242, -0.408837) |e|*Ang

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

Kinetic:       -185.029265
Potential:      +25.172544
External:        +0.000000
XC:             +55.029189
Entropy (-ST):   -2.088134
Local:           -2.720841
--------------------------
Free energy:   -109.636507
Extrapolated:  -108.592440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49920    1.38521
  0   283     -0.47826    1.29268
  0   284     -0.44582    1.13840
  0   285     -0.42552    1.03779

  1   282     -0.50346    1.40320
  1   283     -0.45759    1.19559
  1   284     -0.44583    1.13844
  1   285     -0.40621    0.94129


Fermi level: -0.41796

No gap

Forces in eV/Ang:
  0 Pd    0.10024   -0.00905    0.03678
  1 Pd    0.12083   -0.07268   -0.00001
  2 Au    0.00522    0.00449   -0.14429
  3 Pd    0.05749    0.03029   -0.02794
  4 Au   -0.08018   -0.02590   -0.20389
  5 Pd   -0.02255    0.09265   -0.07351
  6 Pd   -0.09698    0.01336    0.06234
  7 Pd   -0.04779    0.10107    0.16083
  8 Pd    0.05863    0.04539   -0.05510
  9 Pd   -0.02925   -0.04639    0.07923
 10 Au   -0.01004    0.04736   -0.08058
 11 Pd   -0.02513    0.02322    0.00655
 12 Au   -0.01998   -0.02582    0.09640
 13 Pd   -0.02714    0.06705    0.03757
 14 Pd   -0.01782   -0.08140    0.01056
 15 Pd    0.08175    0.02872   -0.06627
 16 Pd    0.01802   -0.04177   -0.06539
 17 Pd    0.02652   -0.00567   -0.24231
 18 Pd    0.07189    0.02985    0.12283
 19 Pd    0.03657   -0.04991    0.05894
 20 Pd    0.03796   -0.02939    0.06362
 21 Pd   -0.01622   -0.05059    0.05884
 22 Au   -0.03208    0.01466    0.10130
 23 Pd   -0.07772    0.05013    0.02544
 24 Pd   -0.00800   -0.01948    0.00176
 25 Pd    0.07617   -0.07414    0.03500
 26 Pd   -0.05975   -0.01244   -0.08821
 27 Pd   -0.12707   -0.02037    0.01712
 28 Pd    0.04584    0.00010    0.01267
 29 Au   -0.02052   -0.01438   -0.05546
 30 Pd   -0.08320   -0.01029   -0.04870
 31 Au    0.07249   -0.01068    0.01255
 32 Pd    0.00329   -0.02894    0.06784
 33 Au    0.01438   -0.02684    0.00860
 34 Pd    0.05506    0.03660    0.04193
 35 Pd    0.04902    0.00251    0.09767
 36 Pd   -0.05266    0.07366   -0.01362
 37 Pd   -0.07833    0.00492   -0.02068

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.357486    0.000010   10.194021    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.163009    2.157374   10.126681    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.575203    4.005854   10.732791    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788120    1.842240   10.890328    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.292879    3.656661   11.497886    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454203    1.443702   11.617795    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964216    3.311888   12.521213    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158647    1.089747   12.535216    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.660870    2.917932   13.339542    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895699    0.743641   13.327092    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.369875    2.557852   14.159432    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588614    0.378843   14.143919    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.080289    2.213522   14.994844    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.243472   -0.027074   15.001461    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802648    1.848089   15.814781    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569757    4.004038   15.825310    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522358    1.454973   16.643716    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315240    3.657523   16.626504    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180760    1.109667   17.564376    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006267    3.298861   17.535463    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.866369    0.748179   18.300002    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668130    2.925203   18.259750    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.609805    0.404643   19.187062    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.353102    2.597552   19.010207    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.840488    4.393496   10.107830    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675552    6.595076   10.086067    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.375833    6.277727   10.827369    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024530    5.859322   11.659636    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.721715    5.496468   12.517941    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.480126    5.128462   13.297712    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.211610    4.789937   14.141311    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.627069    6.596342   15.015943    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.868575    4.389906   14.994352    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.420308    6.227179   15.833982    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.166786    5.874876   16.691651    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778390    5.478173   17.497489    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.445577    5.124455   18.267543    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.117779    4.727646   18.960778    ( 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 00:05:01  -110.358371  -1.80
iter:   2 00:05:51  -119.320459  -1.81  -2.08
iter:   3 00:06:40  -109.571765  -2.19  -1.75
iter:   4 00:07:29  -108.832496  -2.89  -2.27
iter:   5 00:08:18  -108.707042  -3.42  -2.57
iter:   6 00:09:07  -108.720922c -3.95  -2.79
iter:   7 00:09:55  -108.691099c -4.20  -2.78
iter:   8 00:10:36  -108.672711c -4.06  -2.92
iter:   9 00:11:17  -108.671658c -4.68  -3.19
iter:  10 00:11:58  -108.669768c -5.02  -3.29
iter:  11 00:12:39  -108.669364c -4.92  -3.42
iter:  12 00:13:19  -108.668549c -5.38  -3.65
iter:  13 00:14:01  -108.668683c -5.74  -3.69
iter:  14 00:14:41  -108.668540c -5.64  -3.82
iter:  15 00:15:22  -108.668991c -6.01  -3.92
iter:  16 00:16:04  -108.668584c -6.20  -3.84
iter:  17 00:16:44  -108.668606c -6.60  -4.11c
iter:  18 00:17:25  -108.668557c -6.61  -4.16c
iter:  19 00:18:06  -108.668644c -6.92  -4.26c
iter:  20 00:18:47  -108.668567c -6.99  -4.30c
iter:  21 00:19:28  -108.668677c -7.13  -4.43c
iter:  22 00:20:09  -108.668611c -7.29  -4.39c
iter:  23 00:20:50  -108.668620c -7.47c -4.50c

Converged after 23 iterations.

Dipole moment: (1.965116, 3.184083, -0.406769) |e|*Ang

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

Kinetic:       -189.892212
Potential:      +29.155139
External:        +0.000000
XC:             +55.815387
Entropy (-ST):   -2.065977
Local:           -2.713945
--------------------------
Free energy:   -109.701609
Extrapolated:  -108.668620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51320    1.37526
  0   283     -0.49851    1.31052
  0   284     -0.46501    1.15238
  0   285     -0.43720    1.01454

  1   282     -0.52100    1.40827
  1   283     -0.47549    1.20313
  1   284     -0.45627    1.10946
  1   285     -0.41798    0.91865


Fermi level: -0.43429

No gap

Forces in eV/Ang:
  0 Pd    0.04256    0.00705   -0.02390
  1 Pd    0.00307   -0.05920   -0.00790
  2 Au   -0.00376    0.02059   -0.05401
  3 Pd    0.04389    0.01051    0.03403
  4 Au   -0.02243   -0.04137   -0.08741
  5 Pd    0.02827    0.02768    0.01142
  6 Pd   -0.04692   -0.00698    0.05890
  7 Pd   -0.00034    0.02522    0.03931
  8 Pd   -0.02351    0.01711   -0.03262
  9 Pd   -0.00529    0.03270    0.02209
 10 Au   -0.04272    0.00134   -0.07945
 11 Pd   -0.03355    0.02033   -0.03181
 12 Au    0.02977   -0.03397    0.08302
 13 Pd    0.03860    0.00092    0.02551
 14 Pd    0.03724   -0.00930   -0.00475
 15 Pd    0.02092   -0.02005   -0.01708
 16 Pd   -0.02164    0.01946   -0.01936
 17 Pd   -0.03563   -0.00606   -0.06853
 18 Pd    0.04374    0.03481    0.02562
 19 Pd   -0.03201   -0.00853   -0.02235
 20 Pd    0.07364   -0.04724    0.04967
 21 Pd    0.05592   -0.02546   -0.00181
 22 Au   -0.03109   -0.02122   -0.02833
 23 Pd   -0.04875    0.04542   -0.00348
 24 Pd    0.00853   -0.00887    0.01154
 25 Pd    0.01529   -0.00954    0.05471
 26 Pd   -0.01847   -0.02457   -0.01652
 27 Pd   -0.01629    0.02368    0.05618
 28 Pd   -0.02803    0.00135    0.02143
 29 Au    0.02240    0.03894   -0.06414
 30 Pd   -0.04486    0.00804   -0.02948
 31 Au    0.00125   -0.06097    0.04447
 32 Pd    0.00126    0.00812    0.04493
 33 Au    0.03370   -0.00027   -0.00355
 34 Pd   -0.04477    0.01040   -0.02014
 35 Pd    0.02381    0.00072    0.01191
 36 Pd    0.02782    0.01327   -0.03040
 37 Pd   -0.05167    0.01947    0.04474

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.372242    0.000463   10.202724    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.175179    2.144135   10.129787    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.575179    4.006485   10.710165    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794855    1.845375   10.893515    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.286354    3.650908   11.465111    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454757    1.449031   11.609362    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954844    3.312679   12.530245    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155208    1.095769   12.546858    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.658101    2.921859   13.332193    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893342    0.747105   13.331092    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.365409    2.561683   14.143601    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583266    0.382121   14.138148    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.082929    2.209096   15.008159    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.245563   -0.026875   15.007208    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806896    1.844544   15.816337    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573366    4.001413   15.822720    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522837    1.453707   16.643506    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315264    3.656517   16.611319    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188578    1.115698   17.581593    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006363    3.296429   17.542819    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874617    0.742713   18.310791    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672460    2.919663   18.261427    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.606868    0.405811   19.194694    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.342264    2.607159   19.004436    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.838406    4.391508   10.112398    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680961    6.591641   10.095030    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371197    6.277657   10.817649    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014089    5.861317   11.662738    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.716494    5.496393   12.520515    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.482473    5.129891   13.282421    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.205222    4.791356   14.133232    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.626424    6.589650   15.024508    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.868939    4.389609   15.002618    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.427873    6.227225   15.837563    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.170588    5.878757   16.696981    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783693    5.476886   17.506898    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.444117    5.128379   18.263754    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.104026    4.727031   18.954961    ( 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 00:21:53  -108.903727  -2.53
iter:   2 00:22:33  -109.214798  -2.88  -2.53
iter:   3 00:23:15  -109.248326  -3.10  -2.35
iter:   4 00:23:56  -108.693590  -3.72  -2.32
iter:   5 00:24:36  -108.691506  -4.48  -3.20
iter:   6 00:25:17  -108.689093c -4.69  -3.25
iter:   7 00:25:58  -108.688037c -4.77  -3.38
iter:   8 00:26:40  -108.687514c -5.28  -3.56
iter:   9 00:27:21  -108.688019c -5.44  -3.70
iter:  10 00:28:00  -108.688060c -5.62  -3.63
iter:  11 00:28:36  -108.687056c -6.02  -3.75
iter:  12 00:29:12  -108.687196c -6.21  -3.93
iter:  13 00:29:49  -108.687126c -6.32  -4.08c
iter:  14 00:30:26  -108.687096c -6.35  -4.24c
iter:  15 00:31:02  -108.687082c -6.74  -4.34c
iter:  16 00:31:39  -108.687018c -7.19  -4.32c
iter:  17 00:32:15  -108.687055c -7.49c -4.41c

Converged after 17 iterations.

Dipole moment: (1.792722, 3.287600, -0.419439) |e|*Ang

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

Kinetic:       -190.906712
Potential:      +29.961717
External:        +0.000000
XC:             +55.994632
Entropy (-ST):   -2.058114
Local:           -2.707636
--------------------------
Free energy:   -109.716112
Extrapolated:  -108.687055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51969    1.37686
  0   283     -0.50437    1.30932
  0   284     -0.47126    1.15304
  0   285     -0.44174    1.00665

  1   282     -0.52750    1.40986
  1   283     -0.48189    1.20447
  1   284     -0.46022    1.09869
  1   285     -0.42344    0.91535


Fermi level: -0.44041

No gap

Forces in eV/Ang:
  0 Pd   -0.00445    0.00330   -0.02422
  1 Pd   -0.01108   -0.02580   -0.00358
  2 Au   -0.00697    0.00946   -0.01545
  3 Pd    0.00962   -0.00620    0.03308
  4 Au    0.03057   -0.02169   -0.04837
  5 Pd    0.02522   -0.02315    0.01243
  6 Pd   -0.03096   -0.01144    0.01103
  7 Pd    0.02046   -0.00843   -0.00768
  8 Pd   -0.02185    0.02666   -0.00540
  9 Pd   -0.00851    0.01590    0.01929
 10 Au   -0.01977   -0.02092   -0.00993
 11 Pd   -0.00194    0.02464   -0.01169
 12 Au    0.00649   -0.01588    0.04510
 13 Pd    0.00239    0.01927    0.02125
 14 Pd    0.01052   -0.00193    0.00362
 15 Pd    0.01431   -0.00412   -0.02435
 16 Pd    0.01259    0.02680   -0.04584
 17 Pd   -0.03644   -0.01071   -0.00380
 18 Pd    0.01592    0.01416    0.00031
 19 Pd   -0.01805    0.00512   -0.01835
 20 Pd    0.03431   -0.01544    0.00581
 21 Pd    0.01251    0.01290   -0.01821
 22 Au   -0.00795   -0.01384   -0.03414
 23 Pd   -0.00829    0.01840    0.01064
 24 Pd   -0.00970   -0.01103    0.02172
 25 Pd   -0.00224    0.01863    0.04426
 26 Pd    0.01774   -0.00224   -0.00775
 27 Pd    0.02198    0.02308    0.02145
 28 Pd   -0.01094    0.00414    0.01953
 29 Au   -0.01069    0.04414   -0.02206
 30 Pd   -0.01447   -0.00471    0.00567
 31 Au    0.04353   -0.03616    0.03390
 32 Pd   -0.02202   -0.01002    0.03323
 33 Au   -0.00891   -0.00511   -0.05120
 34 Pd   -0.03812   -0.00712   -0.02380
 35 Pd   -0.00392   -0.00610   -0.00290
 36 Pd    0.01732   -0.00952   -0.02051
 37 Pd   -0.01000    0.00455    0.04781

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.375840    0.000874   10.202769    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.177965    2.137202   10.130120    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.574870    4.007618   10.702179    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797656    1.845466   10.898195    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.287473    3.647120   11.450170    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457929    1.447787   11.608025    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948440    3.311566   12.533921    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156567    1.096566   12.549626    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.655062    2.926993   13.329093    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891183    0.749774   13.334784    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.362903    2.561378   14.136996    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581522    0.385681   14.135109    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.083814    2.205774   15.016855    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.246492   -0.024172   15.011478    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808828    1.842713   15.817747    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576129    4.000810   15.818827    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524702    1.455844   16.638762    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311329    3.655069   16.606934    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192543    1.118975   17.586901    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004542    3.296412   17.543358    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880875    0.739588   18.314134    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674583    2.919724   18.259758    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.605313    0.404756   19.192803    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.338342    2.611902   19.003916    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.836157    4.389534   10.116454    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682335    6.593032   10.102779    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372233    6.277348   10.813752    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.013587    5.864568   11.665591    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.714062    5.496750   12.523693    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.481776    5.134309   13.274821    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.201377    4.790445   14.131351    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.631902    6.584085   15.031061    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866262    4.388145   15.008907    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.428600    6.226984   15.832650    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.167493    5.879123   16.696242    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784538    5.475672   17.509563    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.445477    5.128440   18.260235    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.098979    4.727057   18.958356    ( 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 00:33:12  -108.702691  -3.18
iter:   2 00:33:51  -108.697597  -4.04  -3.16
iter:   3 00:34:28  -108.733175c -4.35  -3.32
iter:   4 00:35:07  -108.693791c -4.73  -2.86
iter:   5 00:35:45  -108.693625c -5.27  -3.58
iter:   6 00:36:23  -108.693147c -5.28  -3.66
iter:   7 00:37:02  -108.693379c -5.68  -3.89
iter:   8 00:37:39  -108.693109c -6.05  -3.99
iter:   9 00:38:18  -108.693153c -6.21  -4.06c
iter:  10 00:38:56  -108.693145c -6.32  -4.00
iter:  11 00:39:34  -108.693042c -6.50  -4.24c
iter:  12 00:40:12  -108.693048c -6.81  -4.37c
iter:  13 00:40:50  -108.693036c -7.02  -4.55c
iter:  14 00:41:29  -108.693065c -7.15  -4.66c
iter:  15 00:42:07  -108.693056c -7.46c -4.74c

Converged after 15 iterations.

Dipole moment: (1.415987, 3.220380, -0.410879) |e|*Ang

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

Kinetic:       -191.165486
Potential:      +30.189092
External:        +0.000000
XC:             +56.023838
Entropy (-ST):   -2.056753
Local:           -2.712124
--------------------------
Free energy:   -109.721433
Extrapolated:  -108.693056

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52054    1.37648
  0   283     -0.50451    1.30570
  0   284     -0.47113    1.14782
  0   285     -0.44216    1.00409

  1   282     -0.52845    1.40993
  1   283     -0.48233    1.20208
  1   284     -0.46049    1.09542
  1   285     -0.42517    0.91929


Fermi level: -0.44135

No gap

Forces in eV/Ang:
  0 Pd   -0.00455   -0.00861   -0.01134
  1 Pd    0.00180   -0.01030   -0.00723
  2 Au   -0.00025   -0.00571   -0.00310
  3 Pd    0.00575    0.00411    0.02038
  4 Au    0.02386    0.00500   -0.02450
  5 Pd    0.01094   -0.00108   -0.00240
  6 Pd   -0.01815    0.00221    0.01043
  7 Pd    0.00867   -0.00587    0.00224
  8 Pd   -0.01486    0.02025    0.00892
  9 Pd    0.00113    0.01545    0.02534
 10 Au    0.00325    0.00248   -0.00838
 11 Pd    0.00148    0.01539   -0.00863
 12 Au   -0.01185   -0.00831    0.01072
 13 Pd    0.00250   -0.00457    0.01597
 14 Pd    0.01175    0.01344   -0.00446
 15 Pd   -0.00280   -0.01581   -0.02460
 16 Pd    0.00677    0.01094   -0.01527
 17 Pd   -0.01336    0.00152    0.01418
 18 Pd   -0.00319   -0.00439    0.00835
 19 Pd   -0.01005    0.00817    0.00436
 20 Pd    0.01112    0.00430    0.00758
 21 Pd    0.00023    0.00871   -0.01783
 22 Au    0.01365   -0.00234   -0.03336
 23 Pd   -0.00130   -0.01101    0.00417
 24 Pd   -0.00684   -0.00611    0.02540
 25 Pd   -0.00589   -0.00131    0.02765
 26 Pd    0.02116   -0.00649   -0.00560
 27 Pd    0.01507   -0.00070    0.01806
 28 Pd   -0.01815   -0.00375    0.02889
 29 Au    0.00111    0.00973   -0.02014
 30 Pd   -0.00117   -0.00219   -0.00169
 31 Au   -0.00018   -0.01436    0.00618
 32 Pd   -0.01543   -0.00064    0.00862
 33 Au    0.01176   -0.00156   -0.04251
 34 Pd   -0.02104   -0.00205   -0.00246
 35 Pd   -0.01668   -0.00235    0.00104
 36 Pd    0.00751   -0.00628   -0.01622
 37 Pd    0.00466    0.00376    0.01545

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.964    20.964   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     88.730    88.730   1.5% ||
Hamiltonian:                                14.952     0.077   0.0% |
 Atomic:                                     4.401     3.532   0.1% |
  XC Correction:                             0.868     0.868   0.0% |
 Calculate atomic Hamiltonians:              6.358     6.358   0.1% |
 Communicate:                                0.028     0.028   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 4.042     4.042   0.1% |
LCAO initialization:                        54.929     0.379   0.0% |
 LCAO eigensolver:                           4.034     0.002   0.0% |
  Calculate projections:                     0.031     0.031   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.049     0.049   0.0% |
  Orbital Layouts:                           0.309     0.309   0.0% |
  Potential matrix:                          3.572     3.572   0.1% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                              49.491    49.491   0.9% |
 Set positions (LCAO WFS):                   1.024     0.222   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.531     0.531   0.0% |
  ST tci:                                    0.211     0.211   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.649     0.649   0.0% |
Redistribute:                                0.088     0.088   0.0% |
SCF-cycle:                                5518.109    86.525   1.5% ||
 Davidson:                                4683.302   894.037  15.6% |-----|
  Apply H:                                 516.391   504.508   8.8% |---|
   HMM T:                                   11.882    11.882   0.2% |
  Subspace diag:                           840.629     0.043   0.0% |
   calc_h_matrix:                          636.792   120.908   2.1% ||
    Apply H:                               515.885   503.233   8.8% |---|
     HMM T:                                 12.652    12.652   0.2% |
   diagonalize:                             16.932    16.932   0.3% |
   rotate_psi:                             186.862   186.862   3.3% ||
  calc. matrices:                         1778.847   748.503  13.1% |----|
   Apply H:                               1030.344  1006.586  17.6% |------|
    HMM T:                                  23.758    23.758   0.4% |
  diagonalize:                             324.158   324.158   5.7% |-|
  rotate_psi:                              329.241   329.241   5.7% |-|
 Density:                                  457.312     0.008   0.0% |
  Atomic density matrices:                   1.441     1.441   0.0% |
  Mix:                                     186.820   186.820   3.3% ||
  Multipole moments:                         0.118     0.118   0.0% |
  Pseudo density:                          268.924   268.916   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              273.920     1.908   0.0% |
  Atomic:                                   38.558    19.101   0.3% |
   XC Correction:                           19.457    19.457   0.3% |
  Calculate atomic Hamiltonians:           142.568   142.568   2.5% ||
  Communicate:                               0.943     0.943   0.0% |
  Poisson:                                   1.085     1.085   0.0% |
  XC 3D grid:                               88.858    88.858   1.6% ||
 Orthonormalize:                            17.050     0.004   0.0% |
  calc_s_matrix:                             2.479     2.479   0.0% |
  inverse-cholesky:                          0.414     0.414   0.0% |
  projections:                               9.883     9.883   0.2% |
  rotate_psi_s:                              4.271     4.271   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.691    29.691   0.5% |
-------------------------------------------------------------------
Total:                                              5728.114 100.0%

Memory usage: 892.68 MiB
Date: Mon Mar 27 00:42:21 2023
