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

User:   lacmarco@node418.cluster
Date:   Mon Mar 27 07:39:23 2023
Arch:   x86_64
Pid:    2293
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: -8007837.612181

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.09 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 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: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    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 Au     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971897    6.961004   19.080491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 07:41:34  -143.881086
iter:   2 07:42:28  -134.330909  -1.37  -1.21
iter:   3 07:43:21  -127.923934  -1.29  -1.27
iter:   4 07:44:15  -119.617591  -0.67  -1.34
iter:   5 07:45:09  -130.648057  -1.38  -1.68
iter:   6 07:46:03  -114.747892  -1.95  -1.60
iter:   7 07:46:58  -113.146522  -2.30  -1.86
iter:   8 07:47:52  -112.367048  -2.16  -1.88
iter:   9 07:48:45  -112.151377  -2.45  -1.95
iter:  10 07:49:39  -111.797953  -2.67  -2.02
iter:  11 07:50:33  -111.671653  -2.85  -2.14
iter:  12 07:51:28  -111.559729c -3.17  -2.26
iter:  13 07:52:23  -111.482849c -3.34  -2.39
iter:  14 07:53:18  -111.463730c -3.24  -2.47
iter:  15 07:54:12  -111.431695c -3.72  -2.66
iter:  16 07:55:07  -111.406639c -3.70  -2.73
iter:  17 07:56:01  -111.410588c -3.85  -2.90
iter:  18 07:56:55  -111.392357c -4.18  -2.83
iter:  19 07:57:50  -111.384842c -4.80  -2.94
iter:  20 07:58:44  -111.381367c -4.41  -3.09
iter:  21 07:59:39  -111.382079c -5.20  -3.33
iter:  22 08:00:34  -111.381205c -5.52  -3.41
iter:  23 08:01:28  -111.381111c -5.28  -3.49
iter:  24 08:02:23  -111.381371c -5.72  -3.68
iter:  25 08:03:18  -111.381968c -5.84  -3.79
iter:  26 08:04:13  -111.381669c -6.13  -3.63
iter:  27 08:05:08  -111.381868c -6.03  -3.83
iter:  28 08:06:03  -111.381585c -6.57  -4.05c
iter:  29 08:06:58  -111.381813c -6.97  -4.07c
iter:  30 08:07:53  -111.381761c -6.61  -4.21c
iter:  31 08:08:48  -111.381712c -6.89  -4.46c
iter:  32 08:09:42  -111.381737c -7.48c -4.50c

Converged after 32 iterations.

Dipole moment: (-0.028518, -0.595438, 0.066223) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -173.707606
Potential:       +7.998397
External:        +0.000000
XC:             +58.510581
Entropy (-ST):   -2.233757
Local:           -3.066229
--------------------------
Free energy:   -112.498615
Extrapolated:  -111.381737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.36590    1.41469
  0   293     -0.33313    1.27051
  0   294     -0.32082    1.21257
  0   295     -0.29150    1.06917

  1   292     -0.35504    1.36876
  1   293     -0.34297    1.31546
  1   294     -0.30970    1.15892
  1   295     -0.27946    1.00905


Fermi level: -0.27765

No gap

Forces in eV/Ang:
  0 Pd    0.24556    0.05000    0.59930
  1 Pd    0.16589   -0.08780    0.32855
  2 Pd   -0.17734    0.05328    0.02634
  3 Pd    0.02653    0.15217   -0.02001
  4 Au    0.03784    0.09337   -0.80223
  5 Pd   -0.16383   -0.19919   -0.34187
  6 Pd    0.00324    0.10050   -0.21838
  7 Pd   -0.10321   -0.20563   -0.21992
  8 Pd    0.01222   -0.03836   -0.32129
  9 Au    0.09873    0.05446   -0.21081
 10 Au   -0.00384   -0.33759   -0.06566
 11 Pd    0.07783   -0.18059    0.10532
 12 Pd   -0.02251   -0.04155   -0.00006
 13 Pd   -0.18467    0.00503   -0.05064
 14 Pd    0.04943   -0.08558    0.19925
 15 Au   -0.10592   -0.08855    0.23792
 16 Pd   -0.07458   -0.35250    0.18961
 17 Au    0.33904    0.02799    0.39627
 18 Pd    0.08747    0.01340    0.42946
 19 Pd    0.14140   -0.04817    0.44894
 20 Pd    0.11067    0.06632    0.09257
 21 Pd   -0.05543   -0.12871    0.07838
 22 Pd    0.02889    0.02181   -0.11479
 23 Pd   -0.04903   -0.06626   -0.12254
 24 Pd    0.00865    0.00241    0.27909
 25 Pd   -0.07227   -0.05120   -0.00012
 26 Pd    0.02154    0.11604   -0.11502
 27 Pd   -0.03100    0.04259   -0.28500
 28 Pd   -0.15166   -0.16981   -0.30810
 29 Pd    0.10024    0.06068   -0.18241
 30 Pd    0.12419    0.38442   -0.02431
 31 Au   -0.00967    0.33133    0.13261
 32 Au   -0.36619   -0.12402   -0.10080
 33 Pd    0.22887    0.29720   -0.01956
 34 Pd    0.05722    0.17767    0.23145
 35 Pd   -0.08359    0.08754    0.58412
 36 Pd   -0.01232    0.05418    0.14992
 37 Pd   -0.03398    0.09989   -0.32906
 38 Pd   -0.26489   -0.07997   -0.61417

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

Positions:
   0 Pd     6.304204    0.005000   10.128944    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091070    2.189432   10.101869    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569665    4.035383   10.890873    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795221    1.847060   10.886238    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.283432    3.673023   11.627241    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468432    1.445556   11.673277    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972221    3.307367   12.504852    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166743    1.078543   12.504697    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691205    2.927113   13.313786    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905025    0.738184   13.324833    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.381848    2.530821   14.158574    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595182    0.348310   14.175672    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072230    2.194056   14.984359    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261181    0.000503   14.979301    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797510    1.823286   15.823515    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.576807    4.021199   15.827382    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.477358    1.430224   16.641776    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.313552    3.666485   16.662442    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185811    1.100446   17.484987    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986036    3.292500   17.486934    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906218    0.739369   18.270522    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684440    2.918078   18.269103    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590288    0.368549   19.069012    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377329    2.557954   19.068237    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870178    4.396665   10.096923    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656919    6.589515   10.069002    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.384386    6.239870   10.876737    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.071381    5.866157   11.678964    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751563    5.478548   12.495880    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494840    5.135229   13.327674    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189483    4.801234   14.162708    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.663179    6.627768   14.997626    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.832693    4.384022   14.974285    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.405119    6.257986   15.801634    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.080203    5.879665   16.645960    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.758370    5.504283   17.500452    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483584    5.134579   18.276257    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.173667    4.772782   19.047585    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.945408    6.953006   19.019074    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 08:11:05  -121.362854  -1.28
iter:   2 08:12:01  -139.258691  -1.21  -1.73
iter:   3 08:12:58  -119.392136  -1.53  -1.53
iter:   4 08:13:55  -113.383599  -2.29  -1.82
iter:   5 08:14:51  -112.147134  -2.61  -2.14
iter:   6 08:15:48  -111.814729  -3.27  -2.31
iter:   7 08:16:44  -111.809148  -3.25  -2.55
iter:   8 08:17:41  -111.724948c -3.82  -2.53
iter:   9 08:18:38  -111.702555c -3.62  -2.72
iter:  10 08:19:34  -111.694777c -4.15  -2.85
iter:  11 08:20:30  -111.688888c -4.62  -2.97
iter:  12 08:21:27  -111.687276c -4.72  -3.05
iter:  13 08:22:23  -111.685986c -4.47  -3.14
iter:  14 08:23:19  -111.688720c -4.97  -3.31
iter:  15 08:24:15  -111.685141c -5.26  -3.24
iter:  16 08:25:12  -111.685403c -5.24  -3.48
iter:  17 08:26:08  -111.684320c -5.44  -3.59
iter:  18 08:27:04  -111.684589c -5.52  -3.67
iter:  19 08:28:01  -111.684403c -6.00  -3.80
iter:  20 08:28:57  -111.684644c -5.98  -3.86
iter:  21 08:29:52  -111.684276c -6.32  -3.84
iter:  22 08:30:48  -111.684248c -6.59  -4.01c
iter:  23 08:31:44  -111.684157c -6.82  -4.27c
iter:  24 08:32:40  -111.684294c -7.09  -4.26c
iter:  25 08:33:36  -111.684246c -7.07  -4.39c
iter:  26 08:34:32  -111.684323c -6.93  -4.48c
iter:  27 08:35:28  -111.684339c -7.13  -4.63c
iter:  28 08:36:24  -111.684345c -7.48c -4.29c

Converged after 28 iterations.

Dipole moment: (1.023788, -0.041991, -0.000440) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -179.592758
Potential:      +13.196619
External:        +0.000000
XC:             +58.863598
Entropy (-ST):   -2.227067
Local:           -3.038270
--------------------------
Free energy:   -112.797878
Extrapolated:  -111.684345

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.37359    1.41762
  0   293     -0.34066    1.27303
  0   294     -0.32659    1.20680
  0   295     -0.29953    1.07438

  1   292     -0.36158    1.36684
  1   293     -0.34636    1.29921
  1   294     -0.31130    1.13258
  1   295     -0.27846    0.96917


Fermi level: -0.28463

No gap

Forces in eV/Ang:
  0 Pd    0.14925    0.00797    0.23826
  1 Pd    0.17296   -0.08612    0.10191
  2 Pd   -0.00414    0.03711   -0.05987
  3 Pd    0.03607    0.03594   -0.12617
  4 Au   -0.08571   -0.00505   -0.35061
  5 Pd   -0.08988   -0.01090   -0.21708
  6 Pd   -0.16363    0.00733    0.01016
  7 Pd   -0.03678    0.04616    0.06753
  8 Pd    0.07548    0.01754    0.00961
  9 Au   -0.02554    0.01376   -0.00219
 10 Au    0.03948    0.13527   -0.06870
 11 Pd   -0.04202   -0.00024   -0.06576
 12 Pd   -0.08732    0.00204   -0.03797
 13 Pd    0.09055   -0.02431    0.02131
 14 Pd    0.01315    0.06769   -0.02695
 15 Au    0.02168    0.07083   -0.00993
 16 Pd    0.10725    0.02549    0.01777
 17 Au    0.01082   -0.04491   -0.15863
 18 Pd    0.14527    0.06410    0.17173
 19 Pd    0.16492   -0.01110    0.28498
 20 Pd    0.06566   -0.01997    0.16401
 21 Pd   -0.01273   -0.02862    0.13654
 22 Pd   -0.09639    0.03438    0.05673
 23 Pd   -0.08370    0.01381   -0.00737
 24 Pd   -0.01305   -0.04335    0.01252
 25 Pd    0.08123   -0.05038   -0.05608
 26 Pd   -0.02179    0.07002   -0.14439
 27 Pd   -0.15209   -0.03370   -0.11455
 28 Pd   -0.01134    0.03616    0.09277
 29 Pd    0.03780   -0.08487    0.02409
 30 Pd   -0.13542   -0.03914   -0.08005
 31 Au   -0.10187   -0.13829    0.03056
 32 Au    0.06447    0.01737    0.08641
 33 Pd   -0.03328   -0.11838    0.00157
 34 Pd    0.13717   -0.02982   -0.05534
 35 Pd    0.04421   -0.03118    0.25377
 36 Pd   -0.04613    0.03847    0.06325
 37 Pd   -0.02425    0.08715   -0.01850
 38 Pd   -0.19155   -0.02379   -0.20553

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

Positions:
   0 Pd     6.329013    0.007313   10.174102    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116639    2.176560   10.123119    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564407    4.041344   10.884267    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800337    1.855527   10.870293    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.273978    3.674908   11.562922    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453065    1.438887   11.637603    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952323    3.310955   12.500240    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159486    1.078671   12.507052    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700752    2.928227   13.306349    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.904551    0.741324   13.318917    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.386567    2.538295   14.148424    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592136    0.343442   14.170462    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060962    2.193192   14.979719    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267292   -0.002331   14.980546    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800441    1.829260   15.825563    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.576617    4.027477   15.832546    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488458    1.423892   16.649027    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.323959    3.661750   16.653686    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205897    1.108635   17.517469    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009968    3.289854   17.533770    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917202    0.738707   18.293035    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681400    2.911134   18.287881    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579290    0.373333   19.072865    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365793    2.557865   19.064052    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868816    4.391435   10.105932    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664903    6.581990   10.062149    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382302    6.251532   10.856020    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.051975    5.863183   11.657337    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746114    5.478414   12.498955    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502143    5.126489   13.325728    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176272    4.806755   14.152280    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.650478    6.619756   15.004912    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.830755    4.382820   14.982137    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407188    6.251491   15.801302    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.098489    5.880784   16.645403    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.761529    5.502820   17.547098    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477620    5.140729   18.287999    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.169795    4.786103   19.036507    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.914915    6.947958   18.977514    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 08:37:47  -114.814598  -1.74
iter:   2 08:38:44  -120.738372  -1.71  -1.97
iter:   3 08:39:40  -115.600583  -2.03  -1.81
iter:   4 08:40:37  -112.090053  -2.78  -1.98
iter:   5 08:41:33  -111.860706  -3.18  -2.54
iter:   6 08:42:30  -111.817401c -3.87  -2.70
iter:   7 08:43:26  -111.808730c -4.13  -2.91
iter:   8 08:44:23  -111.809979c -4.36  -3.03
iter:   9 08:45:21  -111.802685c -4.46  -3.06
iter:  10 08:46:20  -111.802083c -5.00  -3.21
iter:  11 08:47:18  -111.799828c -5.00  -3.27
iter:  12 08:48:15  -111.799515c -4.92  -3.46
iter:  13 08:49:13  -111.799791c -5.38  -3.57
iter:  14 08:50:10  -111.799011c -5.83  -3.68
iter:  15 08:51:07  -111.799395c -5.90  -3.78
iter:  16 08:52:04  -111.799109c -5.69  -3.78
iter:  17 08:53:02  -111.798844c -6.19  -3.84
iter:  18 08:53:59  -111.798846c -6.64  -4.01c
iter:  19 08:54:56  -111.798677c -6.22  -4.05c
iter:  20 08:55:54  -111.798866c -6.74  -4.17c
iter:  21 08:56:50  -111.798725c -6.92  -4.16c
iter:  22 08:57:48  -111.798801c -6.87  -4.29c
iter:  23 08:58:45  -111.798818c -6.89  -4.43c
iter:  24 08:59:43  -111.798793c -7.56c -4.59c

Converged after 24 iterations.

Dipole moment: (1.437416, 0.411353, -0.052882) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -182.892679
Potential:      +15.859441
External:        +0.000000
XC:             +59.386262
Entropy (-ST):   -2.204171
Local:           -3.049731
--------------------------
Free energy:   -112.900878
Extrapolated:  -111.798793

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.38460    1.41481
  0   293     -0.35544    1.28728
  0   294     -0.33620    1.19681
  0   295     -0.31288    1.08260

  1   292     -0.37266    1.36418
  1   293     -0.35528    1.28655
  1   294     -0.32120    1.12379
  1   295     -0.28454    0.94119


Fermi level: -0.29632

No gap

Forces in eV/Ang:
  0 Pd    0.08399   -0.01921   -0.01822
  1 Pd    0.11864   -0.08152   -0.03367
  2 Pd    0.01312    0.04278   -0.06243
  3 Pd    0.02984    0.00359   -0.05412
  4 Au   -0.10835   -0.04697   -0.18002
  5 Pd   -0.01276    0.07495   -0.07792
  6 Pd   -0.07062    0.02869    0.11889
  7 Pd   -0.02444    0.08307    0.15989
  8 Pd   -0.00560    0.00769    0.02944
  9 Au   -0.02962    0.00287    0.03648
 10 Au   -0.03680    0.04857   -0.11525
 11 Pd    0.00201    0.09035   -0.06617
 12 Pd    0.04126   -0.00532    0.04056
 13 Pd    0.00437    0.00442   -0.00639
 14 Pd   -0.02976   -0.01304   -0.00864
 15 Au    0.02584    0.00302    0.04396
 16 Pd    0.06335    0.06275   -0.06138
 17 Au    0.01175   -0.01721   -0.07175
 18 Pd    0.15934    0.09388    0.00713
 19 Pd    0.04027    0.01691    0.11612
 20 Pd    0.02492   -0.05775    0.06407
 21 Pd    0.04946    0.01665    0.06983
 22 Pd   -0.09783    0.00040    0.02482
 23 Pd   -0.04759    0.08102   -0.00425
 24 Pd   -0.00011   -0.02415   -0.02761
 25 Pd    0.10602   -0.04520   -0.00462
 26 Pd   -0.06338    0.02384   -0.09694
 27 Pd   -0.11939   -0.04572    0.03869
 28 Pd   -0.00892    0.03911    0.08253
 29 Pd   -0.01586   -0.00810   -0.04188
 30 Pd   -0.02082   -0.07079   -0.08701
 31 Au    0.01559   -0.03236    0.06620
 32 Au    0.02263   -0.05686    0.08705
 33 Pd   -0.05221   -0.05765    0.02128
 34 Pd    0.02344   -0.11052   -0.18980
 35 Pd    0.09258   -0.05109    0.10246
 36 Pd   -0.00378   -0.02434    0.01558
 37 Pd   -0.06704    0.01364    0.00152
 38 Pd   -0.11450    0.03330    0.08182

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

Positions:
   0 Pd     6.355602    0.006175   10.199295    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.147419    2.157716   10.131972    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.561343    4.051037   10.872684    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807303    1.861965   10.855471    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.254544    3.670144   11.496913    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442306    1.444197   11.606000    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.933831    3.318367   12.512659    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151206    1.087803   12.528387    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703915    2.929191   13.302482    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901547    0.743910   13.318548    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382847    2.542973   14.125958    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592517    0.352094   14.160182    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062305    2.191357   14.983971    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267317   -0.002711   14.979240    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797953    1.828257   15.828387    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.578668    4.028962   15.845164    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501170    1.424956   16.645831    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.335499    3.657741   16.645986    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239314    1.126239   17.538606    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.027902    3.290543   17.577339    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.927162    0.730858   18.313174    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686707    2.908735   18.307162    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560675    0.375660   19.076227    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.353226    2.568914   19.059712    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868401    4.385759   10.110000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682829    6.571344   10.058724    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372297    6.261689   10.831279    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.025776    5.855829   11.649812    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740084    5.481424   12.507478    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.504330    5.122798   13.315626    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.169939    4.804688   14.134636    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.647605    6.617199   15.019971    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.827308    4.371730   14.996684    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.403959    6.245167   15.804046    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.110247    5.867558   16.620477    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775325    5.496007   17.590783    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474471    5.140417   18.297507    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157606    4.795118   19.026861    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.881152    6.949629   18.963074    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 09:01:07  -113.294701  -1.84
iter:   2 09:02:04  -112.650132  -2.13  -2.12
iter:   3 09:03:00  -112.190430  -2.92  -2.33
iter:   4 09:03:56  -112.266975  -3.26  -2.40
iter:   5 09:04:52  -111.884753  -3.75  -2.36
iter:   6 09:05:48  -111.878201  -4.17  -2.93
iter:   7 09:06:45  -111.873441c -4.36  -3.01
iter:   8 09:07:41  -111.869694c -4.26  -3.11
iter:   9 09:08:37  -111.871240c -4.93  -3.29
iter:  10 09:09:33  -111.879677c -4.76  -3.30
iter:  11 09:10:29  -111.868210c -5.02  -3.15
iter:  12 09:11:25  -111.867765c -5.11  -3.37
iter:  13 09:12:21  -111.867552c -5.64  -3.69
iter:  14 09:13:17  -111.867329c -5.79  -3.79
iter:  15 09:14:13  -111.867254c -5.72  -3.91
iter:  16 09:15:09  -111.867517c -6.31  -4.04c
iter:  17 09:16:06  -111.867006c -6.27  -3.86
iter:  18 09:16:59  -111.867234c -6.77  -4.10c
iter:  19 09:17:50  -111.867123c -6.77  -4.20c
iter:  20 09:18:48  -111.867150c -6.69  -4.29c
iter:  21 09:19:43  -111.867173c -7.15  -4.42c
iter:  22 09:20:40  -111.867195c -7.22  -4.52c
iter:  23 09:21:37  -111.867242c -7.37  -4.74c
iter:  24 09:22:35  -111.867170c -7.75c -4.92c

Converged after 24 iterations.

Dipole moment: (0.873388, 0.406530, -0.050657) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -186.813537
Potential:      +19.059026
External:        +0.000000
XC:             +60.022704
Entropy (-ST):   -2.178791
Local:           -3.045968
--------------------------
Free energy:   -112.956565
Extrapolated:  -111.867170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.39881    1.41908
  0   293     -0.37371    1.31047
  0   294     -0.34790    1.18973
  0   295     -0.32768    1.09066

  1   292     -0.38754    1.37157
  1   293     -0.36449    1.26826
  1   294     -0.33427    1.12324
  1   295     -0.29582    0.93171


Fermi level: -0.30949

No gap

Forces in eV/Ang:
  0 Pd    0.04213   -0.02426   -0.06923
  1 Pd    0.03335   -0.05282   -0.02609
  2 Pd   -0.02907    0.01951   -0.04801
  3 Pd    0.01559   -0.00008    0.02850
  4 Au   -0.00675   -0.06696   -0.06330
  5 Pd    0.04410    0.04274   -0.01228
  6 Pd   -0.00744    0.00485    0.04309
  7 Pd    0.01866    0.02831    0.03371
  8 Pd   -0.07140    0.03288    0.02585
  9 Au   -0.01687   -0.00201    0.02208
 10 Au   -0.02937    0.07101   -0.03102
 11 Pd   -0.02474    0.05047   -0.03559
 12 Pd    0.02280   -0.01859    0.07035
 13 Pd    0.00357    0.00338    0.00982
 14 Pd    0.00985   -0.03571    0.03792
 15 Au    0.01840   -0.04165   -0.01452
 16 Pd    0.02852    0.02425   -0.04199
 17 Au   -0.01795   -0.01688   -0.06877
 18 Pd    0.01521    0.00125   -0.00009
 19 Pd   -0.00838    0.04503    0.02049
 20 Pd   -0.00733   -0.02979    0.01911
 21 Pd    0.04081    0.00539    0.01267
 22 Pd    0.00317   -0.01870   -0.03593
 23 Pd    0.00729    0.03418   -0.01035
 24 Pd   -0.00842    0.00463    0.00497
 25 Pd    0.02838    0.00111    0.04238
 26 Pd   -0.02162    0.00450   -0.03097
 27 Pd   -0.03730   -0.00470    0.04101
 28 Pd   -0.01973    0.02367    0.05272
 29 Pd   -0.02776    0.04778   -0.03595
 30 Pd   -0.02884   -0.05715   -0.06015
 31 Au    0.01799   -0.05902    0.03689
 32 Au    0.08828   -0.01662    0.05061
 33 Pd    0.00724   -0.01223   -0.02552
 34 Pd   -0.00590    0.00189   -0.05711
 35 Pd   -0.00670    0.01195   -0.00080
 36 Pd    0.03323   -0.04153    0.00588
 37 Pd   -0.05234   -0.00370    0.00085
 38 Pd   -0.05050    0.04064    0.06283

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

Positions:
   0 Pd     6.369162    0.003216   10.201345    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.160374    2.145883   10.133408    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.555848    4.056098   10.863814    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811177    1.864489   10.854913    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.249382    3.661097   11.467636    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444030    1.449354   11.594032    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927653    3.321063   12.519278    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151057    1.092388   12.536057    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696143    2.933600   13.303235    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899134    0.744618   13.320007    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.378773    2.552478   14.116632    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589382    0.359103   14.153592    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064384    2.188369   14.993462    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267656   -0.002584   14.980203    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799236    1.823664   15.834773    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.581018    4.024068   15.846957    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507947    1.426387   16.641176    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.337517    3.654481   16.636322    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.249588    1.130428   17.547087    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.032842    3.296095   17.593998    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.929464    0.725739   18.321774    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692491    2.907869   18.314369    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556776    0.374181   19.072095    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350624    2.575118   19.056724    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867137    4.384847   10.113276    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690262    6.568653   10.062971    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367547    6.265649   10.820377    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014224    5.853759   11.650688    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735341    5.484398   12.515012    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502176    5.127753   13.308239    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.164277    4.798842   14.122535    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.648204    6.609567   15.028692    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.836593    4.366964   15.006269    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.405365    6.242939   15.801125    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.113540    5.866160   16.609320    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.776953    5.496510   17.605187    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477616    5.135737   18.301663    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.148088    4.797896   19.022942    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.864593    6.954446   18.962433    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 09:23:57  -112.345163  -2.56
iter:   2 09:24:53  -119.796710  -2.22  -2.38
iter:   3 09:25:48  -112.218011  -2.64  -1.82
iter:   4 09:26:44  -111.898325  -3.30  -2.49
iter:   5 09:27:39  -111.893786  -4.08  -3.11
iter:   6 09:28:35  -111.889370c -4.88  -3.19
iter:   7 09:29:31  -111.888324c -5.14  -3.30
iter:   8 09:30:27  -111.885795c -4.86  -3.41
iter:   9 09:31:22  -111.885462c -5.42  -3.67
iter:  10 09:32:18  -111.885411c -5.75  -3.72
iter:  11 09:33:13  -111.884879c -5.82  -3.89
iter:  12 09:34:09  -111.885227c -6.03  -4.05c
iter:  13 09:35:04  -111.885005c -6.60  -4.21c
iter:  14 09:36:00  -111.885066c -6.82  -4.12c
iter:  15 09:36:58  -111.885046c -6.92  -4.33c
iter:  16 09:37:54  -111.885061c -6.88  -4.44c
iter:  17 09:38:50  -111.885112c -7.28  -4.61c
iter:  18 09:39:46  -111.885118c -7.71c -4.67c

Converged after 18 iterations.

Dipole moment: (0.722628, 0.377714, -0.047540) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -187.886786
Potential:      +19.908786
External:        +0.000000
XC:             +60.222184
Entropy (-ST):   -2.169533
Local:           -3.044536
--------------------------
Free energy:   -112.969885
Extrapolated:  -111.885118

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.40474    1.42268
  0   293     -0.38094    1.32030
  0   294     -0.35239    1.18701
  0   295     -0.33359    1.09492

  1   292     -0.39453    1.37987
  1   293     -0.36745    1.25850
  1   294     -0.33896    1.12147
  1   295     -0.30173    0.93599


Fermi level: -0.31455

No gap

Forces in eV/Ang:
  0 Pd    0.00965   -0.01892   -0.03518
  1 Pd    0.00626   -0.02433   -0.01687
  2 Pd   -0.01324   -0.00042   -0.00241
  3 Pd    0.01284    0.00115    0.04945
  4 Au    0.00842   -0.02123   -0.02353
  5 Pd    0.03680    0.01185    0.02131
  6 Pd    0.00656   -0.00705    0.01110
  7 Pd    0.00380    0.00030   -0.00697
  8 Pd   -0.03403    0.02159    0.00062
  9 Au   -0.01771    0.01053    0.03239
 10 Au   -0.01310    0.01584   -0.03241
 11 Pd    0.00145    0.03194   -0.01977
 12 Pd    0.02880   -0.01619    0.04719
 13 Pd   -0.01224    0.00654    0.00009
 14 Pd   -0.00259   -0.03344    0.04847
 15 Au    0.02074   -0.02121    0.00293
 16 Pd    0.00691    0.00260   -0.02120
 17 Au    0.00015    0.00986   -0.01723
 18 Pd   -0.02690   -0.01563    0.00213
 19 Pd   -0.02137    0.02802   -0.01254
 20 Pd   -0.00957   -0.00825   -0.00312
 21 Pd    0.00943    0.00295   -0.01419
 22 Pd    0.01630   -0.00897   -0.04924
 23 Pd    0.02830    0.00199   -0.01039
 24 Pd   -0.01884    0.00996    0.02569
 25 Pd   -0.00956    0.01229    0.04276
 26 Pd    0.01729   -0.01355    0.00606
 27 Pd    0.00766    0.02201    0.00707
 28 Pd   -0.02051    0.01282    0.01506
 29 Pd   -0.02105    0.02398   -0.04400
 30 Pd    0.01771   -0.01387   -0.01687
 31 Au    0.02072   -0.01911    0.02474
 32 Au   -0.00174   -0.00814    0.03118
 33 Pd    0.01703   -0.01057   -0.02236
 34 Pd   -0.01590    0.00232    0.00318
 35 Pd   -0.01722    0.01859   -0.01762
 36 Pd    0.00768   -0.02194   -0.02663
 37 Pd   -0.01990   -0.01008   -0.01379
 38 Pd   -0.00734    0.02379    0.04047

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

Positions:
   0 Pd     6.374146    0.000029   10.197922    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.164966    2.139551   10.131758    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552946    4.057369   10.861155    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813941    1.865305   10.860727    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.248798    3.656136   11.456506    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448953    1.452215   11.593262    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926304    3.320751   12.522530    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151371    1.093862   12.537456    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690224    2.937560   13.303710    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.896038    0.746221   13.324777    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.376259    2.557533   14.109804    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588655    0.365112   14.149059    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068345    2.185572   15.001730    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266606   -0.001794   14.980539    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799174    1.818525   15.842418    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.584483    4.020530   15.847654    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510983    1.427410   16.637234    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.337900    3.654830   16.630881    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.249132    1.129694   17.549862    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.031844    3.301050   17.597294    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928988    0.723306   18.324068    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695061    2.908018   18.314767    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557490    0.372808   19.064969    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.353386    2.576961   19.054693    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864284    4.385737   10.117319    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691188    6.569422   10.069342    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368600    6.265026   10.818020    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011833    5.855995   11.651474    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.731560    5.487060   12.519365    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499004    5.131614   13.300876    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.164672    4.795252   14.117129    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.650652    6.604502   15.034093    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.838908    4.364882   15.013108    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407618    6.240281   15.797545    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.112792    5.865791   16.606652    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775388    5.498844   17.607085    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479124    5.131898   18.299284    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143140    4.797546   19.020300    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.859023    6.958653   18.967118    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 09:41:09  -111.915911  -3.14
iter:   2 09:42:04  -112.682272  -3.39  -2.98
iter:   3 09:43:00  -111.891503  -3.74  -2.25
iter:   4 09:43:56  -111.892020  -4.65  -3.40
iter:   5 09:44:51  -111.891537c -5.21  -3.57
iter:   6 09:45:46  -111.890904c -5.30  -3.63
iter:   7 09:46:41  -111.891228c -5.50  -3.80
iter:   8 09:47:37  -111.890950c -5.99  -3.96
iter:   9 09:48:33  -111.890710c -5.98  -4.09c
iter:  10 09:49:28  -111.890675c -6.36  -4.11c
iter:  11 09:50:24  -111.890598c -6.59  -4.15c
iter:  12 09:51:20  -111.890563c -6.98  -4.41c
iter:  13 09:52:16  -111.890676c -7.02  -4.49c
iter:  14 09:53:12  -111.890612c -7.34  -4.71c
iter:  15 09:54:08  -111.890665c -7.56c -4.79c

Converged after 15 iterations.

Dipole moment: (0.541629, 0.299195, -0.037921) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -188.065113
Potential:      +20.074635
External:        +0.000000
XC:             +60.223927
Entropy (-ST):   -2.168895
Local:           -3.039666
--------------------------
Free energy:   -112.975112
Extrapolated:  -111.890665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.40597    1.42435
  0   293     -0.38207    1.32163
  0   294     -0.35275    1.18475
  0   295     -0.33417    1.09369

  1   292     -0.39648    1.38466
  1   293     -0.36746    1.25468
  1   294     -0.33919    1.11851
  1   295     -0.30334    0.93990


Fermi level: -0.31537

No gap

Forces in eV/Ang:
  0 Pd   -0.00257   -0.01202   -0.01410
  1 Pd    0.00598   -0.00679   -0.01094
  2 Pd   -0.00512   -0.00560   -0.00081
  3 Pd    0.00666   -0.00233    0.03118
  4 Au    0.02409    0.01007   -0.01489
  5 Pd    0.01091   -0.00598    0.00532
  6 Pd   -0.00535   -0.00292    0.00020
  7 Pd   -0.00236   -0.00249   -0.01096
  8 Pd   -0.01126    0.01358    0.01153
  9 Au    0.00091    0.00745    0.02744
 10 Au    0.01525   -0.00035   -0.01634
 11 Pd   -0.00037    0.00380   -0.00281
 12 Pd   -0.00153   -0.01398    0.02136
 13 Pd   -0.00659    0.00802    0.00024
 14 Pd    0.00512   -0.00902    0.02777
 15 Au   -0.00261   -0.01429   -0.01067
 16 Pd    0.00138   -0.00690   -0.01592
 17 Au    0.01384   -0.00133   -0.00303
 18 Pd   -0.02095   -0.00870    0.00347
 19 Pd   -0.01500    0.00087    0.00197
 20 Pd   -0.00736    0.00595    0.00504
 21 Pd   -0.00725    0.00198   -0.00674
 22 Pd    0.00871   -0.00157   -0.03551
 23 Pd    0.01999   -0.00519   -0.00712
 24 Pd   -0.01462   -0.00067    0.01985
 25 Pd   -0.00624    0.00453    0.02797
 26 Pd    0.01611   -0.00111    0.00842
 27 Pd    0.01178    0.01069   -0.00705
 28 Pd   -0.02048    0.00176    0.01101
 29 Pd    0.00376    0.00980   -0.02274
 30 Pd    0.01189    0.01378   -0.01344
 31 Au    0.00074   -0.00684    0.01146
 32 Au   -0.01799   -0.00470    0.00979
 33 Pd    0.01904   -0.00357   -0.03382
 34 Pd   -0.00805    0.01300    0.02338
 35 Pd   -0.01343    0.00973   -0.00144
 36 Pd   -0.00780   -0.00183   -0.01950
 37 Pd    0.00035   -0.00195   -0.00677
 38 Pd    0.00215    0.00413    0.01854

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.039    18.039   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    100.677   100.677   1.2% |
Hamiltonian:                                15.431     0.067   0.0% |
 Atomic:                                     2.784     1.607   0.0% |
  XC Correction:                             1.177     1.177   0.0% |
 Calculate atomic Hamiltonians:              7.570     7.570   0.1% |
 Communicate:                                0.134     0.134   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 4.814     4.814   0.1% |
LCAO initialization:                        65.841     0.502   0.0% |
 LCAO eigensolver:                           5.670     0.002   0.0% |
  Calculate projections:                     0.050     0.050   0.0% |
  DenseAtomicCorrection:                     0.040     0.040   0.0% |
  Distribute overlap matrix:                 0.470     0.470   0.0% |
  Orbital Layouts:                           0.344     0.344   0.0% |
  Potential matrix:                          4.729     4.729   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              57.954    57.954   0.7% |
 Set positions (LCAO WFS):                   1.714     0.498   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.758     0.758   0.0% |
  ST tci:                                    0.351     0.351   0.0% |
  mktci:                                     0.104     0.104   0.0% |
PWDescriptor:                                0.455     0.455   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                7861.387   345.002   4.3% |-|
 Davidson:                                6626.550  1426.799  17.6% |------|
  Apply H:                                 568.150   557.309   6.9% |--|
   HMM T:                                   10.842    10.842   0.1% |
  Subspace diag:                          1130.428     0.039   0.0% |
   calc_h_matrix:                          783.124   214.509   2.6% ||
    Apply H:                               568.615   557.603   6.9% |--|
     HMM T:                                 11.012    11.012   0.1% |
   diagonalize:                             21.117    21.117   0.3% |
   rotate_psi:                             326.147   326.147   4.0% |-|
  calc. matrices:                         2445.048  1326.963  16.4% |------|
   Apply H:                               1118.085  1096.633  13.5% |----|
    HMM T:                                  21.452    21.452   0.3% |
  diagonalize:                             413.437   413.437   5.1% |-|
  rotate_psi:                              642.687   642.687   7.9% |--|
 Density:                                  513.639     0.008   0.0% |
  Atomic density matrices:                   1.744     1.744   0.0% |
  Mix:                                     201.414   201.414   2.5% ||
  Multipole moments:                         0.135     0.135   0.0% |
  Pseudo density:                          310.337   310.330   3.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              349.514     1.643   0.0% |
  Atomic:                                   59.992    34.974   0.4% |
   XC Correction:                           25.018    25.018   0.3% |
  Calculate atomic Hamiltonians:           176.900   176.900   2.2% ||
  Communicate:                               0.701     0.701   0.0% |
  Poisson:                                   1.505     1.505   0.0% |
  XC 3D grid:                              108.773   108.773   1.3% ||
 Orthonormalize:                            26.682     0.003   0.0% |
  calc_s_matrix:                             4.677     4.677   0.1% |
  inverse-cholesky:                          0.422     0.422   0.0% |
  projections:                              14.466    14.466   0.2% |
  rotate_psi_s:                              7.114     7.114   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      39.896    39.896   0.5% |
-------------------------------------------------------------------
Total:                                              8101.752 100.0%

Memory usage: 955.24 MiB
Date: Mon Mar 27 09:54:25 2023
