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

User:   lacmarco@node055.cluster
Date:   Fri Mar 24 23:43:27 2023
Arch:   x86_64
Pid:    58396
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -7870601.771367

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.44 MiB
  Calculator: 459.91 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: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 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: 435
Number of bands in calculation: 348
Number of valence electrons: 573
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PPd                         
              Pd             Pd    Au          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Au             
           Pd             Pd                   
                   PPd    Pd                   
              Pd    Pd       Pd    Pd          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     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 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Au     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 Pd     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 Au     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 Pd    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 Au    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)

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 23:45:26  -142.653569
iter:   2 23:46:11  -134.084189  -1.29  -1.20
iter:   3 23:46:54  -139.941695  -1.51  -1.26
iter:   4 23:47:28  -134.358379  -1.25  -1.24
iter:   5 23:48:01  -123.342144  -0.62  -1.30
iter:   6 23:48:34  -117.197323  -1.52  -1.66
iter:   7 23:49:08  -111.914742  -1.84  -1.78
iter:   8 23:49:41  -110.635262  -2.20  -1.83
iter:   9 23:50:15  -109.959255  -2.09  -1.93
iter:  10 23:50:48  -109.919074  -2.56  -2.09
iter:  11 23:51:22  -110.612233  -2.95  -2.18
iter:  12 23:52:13  -109.835559  -3.11  -2.10
iter:  13 23:53:05  -109.562429  -2.67  -2.25
iter:  14 23:53:54  -109.583312c -3.27  -2.50
iter:  15 23:54:36  -109.532728c -3.90  -2.58
iter:  16 23:55:20  -109.510766c -4.07  -2.65
iter:  17 23:56:04  -109.512406c -3.81  -2.77
iter:  18 23:56:47  -109.517556c -4.17  -2.88
iter:  19 23:57:30  -109.502735c -4.54  -2.87
iter:  20 23:58:13  -109.501178c -4.82  -3.19
iter:  21 23:58:56  -109.500559c -4.68  -3.34
iter:  22 23:59:43  -109.500352c -5.53  -3.59
iter:  23 00:00:27  -109.500003c -5.82  -3.68
iter:  24 00:01:12  -109.499595c -5.90  -3.77
iter:  25 00:01:57  -109.499916c -6.11  -3.87
iter:  26 00:02:41  -109.499398c -6.19  -3.80
iter:  27 00:03:26  -109.499462c -6.66  -4.01c
iter:  28 00:04:10  -109.499455c -6.61  -4.12c
iter:  29 00:04:55  -109.499493c -6.87  -4.24c
iter:  30 00:05:41  -109.499492c -6.85  -4.25c
iter:  31 00:06:25  -109.499553c -7.30  -4.41c
iter:  32 00:07:10  -109.499502c -7.46c -4.43c

Converged after 32 iterations.

Dipole moment: (1.345486, -0.457679, 0.105164) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -184.875074
Potential:      +20.187048
External:        +0.000000
XC:             +59.198615
Entropy (-ST):   -2.202560
Local:           -2.908812
--------------------------
Free energy:   -110.600782
Extrapolated:  -109.499502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56310    1.48761
  0   285     -0.53539    1.37512
  0   286     -0.51513    1.28498
  0   287     -0.46572    1.04599

  1   284     -0.53307    1.36511
  1   285     -0.50054    1.21665
  1   286     -0.47716    1.10287
  1   287     -0.45675    1.00121


Fermi level: -0.45651

No gap

Forces in eV/Ang:
  0 Au    0.06499   -0.01859    0.12280
  1 Pd    0.24749   -0.00737    0.30099
  2 Pd   -0.15996    0.08045    0.06879
  3 Pd   -0.04656    0.09407    0.11267
  4 Au   -0.03617    0.01103   -0.58171
  5 Pd   -0.18854   -0.01391   -0.31499
  6 Pd    0.06133   -0.05996   -0.13097
  7 Pd    0.07245   -0.01629    0.14971
  8 Pd    0.04999    0.04297   -0.12082
  9 Pd   -0.13217   -0.02519    0.00559
 10 Pd    0.00913    0.00955    0.09945
 11 Au    0.01570    0.01020    0.03368
 12 Pd   -0.01298   -0.27363   -0.15631
 13 Pd    0.08526    0.10221    0.00202
 14 Pd   -0.10264   -0.06860    0.09171
 15 Pd    0.13302   -0.06805   -0.18289
 16 Pd    0.09846   -0.00381    0.03091
 17 Au    0.05286   -0.06641    0.13065
 18 Pd    0.07258    0.00890    0.21567
 19 Pd    0.04676   -0.18481    0.40415
 20 Pd   -0.07986    0.09099   -0.10970
 21 Pd   -0.01339   -0.06709   -0.04852
 22 Au    0.08773    0.11878    0.25865
 23 Pd   -0.07373    0.06986   -0.27979
 24 Pd    0.04705   -0.12359    0.29263
 25 Pd    0.17355   -0.01742    0.15115
 26 Pd   -0.19358    0.11018   -0.14264
 27 Pd   -0.00588   -0.10014   -0.23416
 28 Pd    0.03951    0.03473   -0.09380
 29 Pd   -0.17277   -0.03125    0.07674
 30 Pd    0.02280    0.02422   -0.03501
 31 Pd    0.12697    0.22744   -0.21575
 32 Au   -0.08504   -0.07780   -0.27028
 33 Pd   -0.15050    0.00369   -0.12091
 34 Pd    0.12329    0.18626    0.25666
 35 Au    0.02839    0.16568    0.64201
 36 Pd   -0.03701   -0.06794    0.05273
 37 Pd   -0.16785   -0.09367   -0.41157

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.286147   -0.001859   10.081294    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099229    2.197474   10.099113    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571403    4.038099   10.895118    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787912    1.841251   10.899506    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.276031    3.664789   11.649293    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465962    1.464083   11.675965    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.978030    3.291321   12.513593    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.184309    1.097477   12.541660    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694982    2.935246   13.333832    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881934    0.730218   13.346474    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383145    2.565535   14.175085    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588970    0.367388   14.168507    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073183    2.170849   14.968734    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288174    0.010221   14.984567    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782303    1.824983   15.812761    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600701    4.023250   15.785301    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494662    1.465094   16.625906    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.284934    3.657046   16.635881    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184322    1.099996   17.463607    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976573    3.278836   17.482456    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887165    0.741836   18.250296    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688644    2.924240   18.256414    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.596173    0.378247   19.106356    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374859    2.571566   19.052511    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874018    4.384064   10.098277    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681500    6.592893   10.084129    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.362874    6.239285   10.873975    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.073892    5.851884   11.684048    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.770680    5.499002   12.517309    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.467539    5.126036   13.353588    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179344    4.765214   14.161638    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.676842    6.617379   14.962790    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.860809    4.388644   14.957337    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.367182    6.228635   15.791499    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.086809    5.880523   16.648482    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.769568    5.512097   17.506241    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481114    5.122367   18.266538    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.160280    4.753425   19.039333    ( 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 00:08:30  -114.898706  -1.70
iter:   2 00:09:07  -148.960579  -1.19  -1.85
iter:   3 00:09:46  -113.724186  -1.80  -1.43
iter:   4 00:10:29  -110.117784  -2.27  -2.01
iter:   5 00:11:15  -109.795163  -3.01  -2.47
iter:   6 00:12:02  -109.709799  -3.20  -2.63
iter:   7 00:12:47  -109.730463c -3.96  -2.83
iter:   8 00:13:29  -109.695698c -4.21  -2.73
iter:   9 00:14:11  -109.686771c -4.05  -2.95
iter:  10 00:14:54  -109.684782c -4.55  -3.13
iter:  11 00:15:36  -109.683465c -5.02  -3.22
iter:  12 00:16:18  -109.681209c -4.78  -3.28
iter:  13 00:17:01  -109.681813c -4.95  -3.45
iter:  14 00:17:42  -109.687913c -5.19  -3.49
iter:  15 00:18:25  -109.681327c -5.45  -3.26
iter:  16 00:19:07  -109.680795c -5.44  -3.64
iter:  17 00:19:49  -109.680780c -5.89  -3.87
iter:  18 00:20:32  -109.680659c -6.15  -4.00c
iter:  19 00:21:18  -109.680627c -6.60  -4.11c
iter:  20 00:22:01  -109.680755c -6.55  -4.18c
iter:  21 00:22:43  -109.680594c -6.88  -4.10c
iter:  22 00:23:26  -109.680619c -6.96  -4.21c
iter:  23 00:24:08  -109.680661c -7.12  -4.43c
iter:  24 00:24:51  -109.680658c -7.43c -4.48c

Converged after 24 iterations.

Dipole moment: (0.168082, -0.616821, 0.114014) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -189.158622
Potential:      +23.833021
External:        +0.000000
XC:             +59.659237
Entropy (-ST):   -2.193139
Local:           -2.917725
--------------------------
Free energy:   -110.777228
Extrapolated:  -109.680658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56668    1.47412
  0   285     -0.54263    1.37576
  0   286     -0.52092    1.27897
  0   287     -0.46964    1.03011

  1   284     -0.54061    1.36704
  1   285     -0.50670    1.21217
  1   286     -0.48473    1.10519
  1   287     -0.46121    0.98797


Fermi level: -0.46361

No gap

Forces in eV/Ang:
  0 Au    0.12948   -0.00134    0.10717
  1 Pd    0.16347   -0.07738    0.15403
  2 Pd   -0.04734    0.05112    0.01606
  3 Pd    0.01385    0.01469    0.05909
  4 Au   -0.10536    0.00644   -0.27193
  5 Pd   -0.06489   -0.00380   -0.14956
  6 Pd   -0.05541   -0.00113    0.01529
  7 Pd   -0.10407    0.02920    0.02765
  8 Pd    0.02934   -0.05473   -0.02162
  9 Pd    0.04707    0.01752   -0.01024
 10 Pd    0.05432    0.03612   -0.11901
 11 Au    0.01411    0.00121   -0.08959
 12 Pd   -0.02037    0.01133    0.01458
 13 Pd    0.00627   -0.02711    0.02483
 14 Pd   -0.00404    0.07132   -0.00920
 15 Pd   -0.10035    0.02658   -0.00986
 16 Pd    0.00347   -0.07422    0.01360
 17 Au    0.14420    0.01512   -0.16921
 18 Pd    0.07923   -0.02985    0.13043
 19 Pd    0.06301   -0.00721    0.13035
 20 Pd    0.02566   -0.02431   -0.01671
 21 Pd   -0.00908   -0.02387   -0.07850
 22 Au   -0.02460    0.04526    0.09720
 23 Pd   -0.07262    0.01785   -0.11123
 24 Pd    0.04536   -0.02906    0.11791
 25 Pd    0.05435   -0.01465    0.05476
 26 Pd   -0.09007    0.06642   -0.02708
 27 Pd   -0.09010   -0.02399   -0.08441
 28 Pd   -0.04088    0.03734   -0.00470
 29 Pd    0.03980   -0.03788   -0.07859
 30 Pd   -0.02558   -0.02608   -0.06937
 31 Pd   -0.07518   -0.05987    0.04979
 32 Au    0.01268    0.03489    0.15605
 33 Pd    0.01810   -0.01360    0.06559
 34 Pd    0.12780    0.04589    0.08304
 35 Au    0.00199    0.00067    0.19891
 36 Pd   -0.04118    0.03278   -0.04011
 37 Pd   -0.10056   -0.03688   -0.19625

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.305367   -0.002576   10.099201    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.128287    2.186900   10.128457    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.560431    4.047275   10.899262    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788417    1.845944   10.910683    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.260875    3.665971   11.596029    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451811    1.463171   11.646814    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972388    3.289433   12.511846    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172474    1.100915   12.549701    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700359    2.929163   13.327437    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884407    0.731834   13.345264    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390683    2.570648   14.162031    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.591314    0.367846   14.157487    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070079    2.164438   14.966158    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291484    0.009552   14.987951    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778789    1.832545   15.814186    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591118    4.024837   15.778682    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497980    1.455046   16.628623    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.305773    3.657146   16.617009    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197033    1.096257   17.487319    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986364    3.272517   17.511618    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888288    0.741217   18.244880    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687040    2.919099   18.244496    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.595421    0.387748   19.126864    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362999    2.575980   19.029512    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881455    4.376592   10.122542    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693805    6.590428   10.095840    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.345205    6.251370   10.866217    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.061658    5.845770   11.665962    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766351    5.505008   12.513963    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.467862    5.120058   13.345289    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176580    4.762424   14.151335    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.670453    6.615952   14.963205    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.860043    4.391062   14.970402    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.365245    6.226921   15.796780    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.107493    5.892064   16.667037    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.770657    5.516987   17.551474    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474528    5.124788   18.262695    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.141953    4.745774   19.001132    ( 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 00:25:54  -111.503394  -2.00
iter:   2 00:26:37  -125.716811  -1.68  -2.08
iter:   3 00:27:18  -111.050460  -2.16  -1.65
iter:   4 00:28:01  -109.858219  -2.74  -2.24
iter:   5 00:28:44  -109.785959  -3.41  -2.73
iter:   6 00:29:26  -109.792314c -3.98  -2.85
iter:   7 00:30:08  -109.766281c -4.42  -2.89
iter:   8 00:30:56  -109.761736c -4.31  -3.06
iter:   9 00:31:38  -109.758717c -4.54  -3.21
iter:  10 00:32:19  -109.758192c -5.22  -3.43
iter:  11 00:33:01  -109.757892c -5.03  -3.50
iter:  12 00:33:43  -109.758163c -5.33  -3.59
iter:  13 00:34:25  -109.757693c -5.63  -3.69
iter:  14 00:35:09  -109.757698c -6.11  -3.82
iter:  15 00:35:51  -109.757377c -6.05  -3.75
iter:  16 00:36:31  -109.757215c -5.95  -4.05c
iter:  17 00:37:13  -109.757184c -6.60  -4.15c
iter:  18 00:37:54  -109.757180c -6.79  -4.20c
iter:  19 00:38:45  -109.757108c -6.83  -4.24c
iter:  20 00:39:30  -109.757126c -7.07  -4.40c
iter:  21 00:40:14  -109.757126c -7.51c -4.57c

Converged after 21 iterations.

Dipole moment: (0.314525, -0.383444, 0.078220) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -189.081512
Potential:      +23.645666
External:        +0.000000
XC:             +59.674073
Entropy (-ST):   -2.181823
Local:           -2.904441
--------------------------
Free energy:   -110.848037
Extrapolated:  -109.757126

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.57341    1.46567
  0   285     -0.55261    1.38038
  0   286     -0.52745    1.26802
  0   287     -0.47551    1.01504

  1   284     -0.54905    1.36507
  1   285     -0.51376    1.20338
  1   286     -0.49244    1.09935
  1   287     -0.46720    0.97346


Fermi level: -0.47251

No gap

Forces in eV/Ang:
  0 Au    0.11913   -0.00553    0.02534
  1 Pd    0.06658   -0.08011    0.00843
  2 Pd    0.00248    0.00930   -0.03539
  3 Pd    0.05651   -0.01424   -0.00811
  4 Au   -0.04943   -0.00792   -0.12119
  5 Pd    0.01373   -0.00220   -0.06764
  6 Pd   -0.07459    0.06569    0.17236
  7 Pd   -0.09952    0.03623    0.02027
  8 Pd   -0.02174    0.01416    0.05739
  9 Pd    0.00585    0.02203    0.07161
 10 Pd   -0.01667    0.00836   -0.10974
 11 Au    0.03191   -0.00310   -0.01474
 12 Pd    0.04214    0.04716    0.05627
 13 Pd   -0.05945   -0.04380    0.02147
 14 Pd    0.01990   -0.01200   -0.06428
 15 Pd   -0.00597    0.01550    0.02306
 16 Pd    0.00720   -0.02584   -0.07052
 17 Au    0.00002   -0.03219   -0.19060
 18 Pd    0.03422    0.01870    0.05014
 19 Pd    0.02968    0.03732    0.02433
 20 Pd    0.05603   -0.05294    0.03064
 21 Pd    0.00909   -0.00225   -0.02713
 22 Au   -0.04517   -0.00233    0.02550
 23 Pd   -0.03704    0.02332   -0.05946
 24 Pd    0.01801    0.01645   -0.01498
 25 Pd   -0.02238   -0.01103   -0.00809
 26 Pd    0.02215    0.00400   -0.01540
 27 Pd   -0.10780   -0.01167    0.01436
 28 Pd   -0.06788    0.01097    0.11715
 29 Pd    0.06258    0.01264   -0.02956
 30 Pd    0.01026    0.02162   -0.09770
 31 Pd   -0.03136   -0.08196    0.07759
 32 Au   -0.01943    0.01920    0.11780
 33 Pd    0.06840    0.00329    0.01234
 34 Pd    0.05287    0.01291   -0.00480
 35 Au   -0.01457   -0.02340    0.08010
 36 Pd    0.00239    0.01345   -0.06999
 37 Pd   -0.05786    0.00231   -0.01540

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.331301   -0.004007   10.111921    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.153585    2.171021   10.146303    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.553694    4.053579   10.896889    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796053    1.847366   10.915775    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.247265    3.665452   11.547373    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445009    1.462245   11.620053    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960453    3.297277   12.534117    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154768    1.107226   12.558502    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700102    2.929791   13.331231    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883700    0.735207   13.355467    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391209    2.573966   14.142875    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.597184    0.367752   14.151843    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074885    2.163842   14.970543    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285566    0.004776   14.992413    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778478    1.832303   15.806976    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589172    4.026431   15.776168    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502132    1.447423   16.619831    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.314537    3.651192   16.584360    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208177    1.097786   17.507603    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995267    3.272178   17.533682    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895455    0.734903   18.245310    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687529    2.915589   18.235145    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.590140    0.393183   19.143133    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.351735    2.582376   19.006914    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887766    4.373902   10.134890    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698363    6.587556   10.101860    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338237    6.258538   10.858371    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.041108    5.839886   11.656926    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.755483    5.509517   12.528205    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.473947    5.119104   13.339287    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177491    4.765025   14.132444    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665845    6.607630   14.970726    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.855294    4.393326   14.987533    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371765    6.226836   15.798288    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.125311    5.901774   16.678079    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.769451    5.518483   17.592221    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471729    5.126393   18.251947    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.123439    4.741498   18.976875    ( 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 00:41:20  -109.939096  -2.18
iter:   2 00:42:04  -110.824928  -2.82  -2.63
iter:   3 00:42:48  -109.907813  -3.12  -2.20
iter:   4 00:43:32  -109.812825  -3.81  -2.69
iter:   5 00:44:24  -109.809512c -4.29  -3.07
iter:   6 00:45:15  -109.806340c -4.39  -3.13
iter:   7 00:45:56  -109.804672c -4.54  -3.28
iter:   8 00:46:31  -109.804116c -4.91  -3.46
iter:   9 00:47:08  -109.808385c -5.01  -3.59
iter:  10 00:47:43  -109.803585c -5.27  -3.27
iter:  11 00:48:18  -109.803350c -5.48  -3.72
iter:  12 00:49:00  -109.803274c -5.90  -3.86
iter:  13 00:49:52  -109.803226c -6.00  -3.91
iter:  14 00:50:57  -109.803175c -6.11  -4.06c
iter:  15 00:51:48  -109.803246c -6.37  -4.17c
iter:  16 00:52:40  -109.803265c -6.49  -4.14c
iter:  17 00:53:33  -109.803081c -6.54  -3.94
iter:  18 00:54:25  -109.803068c -7.11  -4.53c
iter:  19 00:55:13  -109.803048c -7.32  -4.65c
iter:  20 00:55:49  -109.803052c -7.55c -4.71c

Converged after 20 iterations.

Dipole moment: (0.723309, 0.029344, 0.025179) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -189.767663
Potential:      +24.162834
External:        +0.000000
XC:             +59.771423
Entropy (-ST):   -2.166410
Local:           -2.886441
--------------------------
Free energy:   -110.886257
Extrapolated:  -109.803052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.58045    1.45624
  0   285     -0.56268    1.38315
  0   286     -0.53349    1.25223
  0   287     -0.48263    1.00346

  1   284     -0.55862    1.36569
  1   285     -0.52238    1.19949
  1   286     -0.49949    1.08755
  1   287     -0.47459    0.96330


Fermi level: -0.48194

No gap

Forces in eV/Ang:
  0 Au    0.05262   -0.01963   -0.01886
  1 Pd    0.02730   -0.01975   -0.01001
  2 Pd   -0.00420    0.00357   -0.01388
  3 Pd    0.02026    0.00412    0.02194
  4 Au    0.01246   -0.03965   -0.03523
  5 Pd    0.03751   -0.00112   -0.01055
  6 Pd   -0.03203    0.01690    0.04861
  7 Pd   -0.02478    0.01344    0.01306
  8 Pd   -0.03209    0.04098    0.02649
  9 Pd   -0.02518   -0.00848    0.01395
 10 Pd   -0.03174    0.00499   -0.10208
 11 Au   -0.01339    0.03168   -0.03863
 12 Pd    0.01172   -0.01227    0.07356
 13 Pd   -0.01293    0.00980    0.02070
 14 Pd    0.02650   -0.04140   -0.01240
 15 Pd    0.00935    0.01305    0.02494
 16 Pd   -0.00517    0.00557   -0.03909
 17 Au   -0.01176   -0.00599   -0.07080
 18 Pd    0.01840    0.03647   -0.00253
 19 Pd   -0.01985    0.03072   -0.02317
 20 Pd    0.03719   -0.03301    0.02609
 21 Pd    0.01248   -0.00819   -0.01038
 22 Au   -0.01308   -0.01198   -0.04347
 23 Pd   -0.00319    0.01138   -0.03971
 24 Pd   -0.01936    0.00648    0.00360
 25 Pd   -0.01684   -0.00756    0.04127
 26 Pd    0.03449   -0.00892    0.00158
 27 Pd   -0.03056    0.00440   -0.01104
 28 Pd   -0.03720    0.00418    0.07261
 29 Pd    0.02967    0.03104   -0.02941
 30 Pd   -0.01617    0.01279   -0.04974
 31 Pd   -0.01031   -0.05174    0.09818
 32 Au    0.00516    0.01131    0.13590
 33 Pd    0.08064    0.00820   -0.01202
 34 Pd   -0.03384   -0.01281   -0.00450
 35 Au   -0.02105   -0.00946    0.00319
 36 Pd    0.02418   -0.00880   -0.07118
 37 Pd   -0.02664    0.00044    0.02242

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.350328   -0.007638   10.116350    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.171301    2.161646   10.156532    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.548283    4.057901   10.895125    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801199    1.849769   10.922973    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.242628    3.659585   11.515379    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445200    1.461559   11.603837    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951653    3.301578   12.547190    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144534    1.111541   12.565442    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696288    2.935702   13.334638    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.878970    0.735008   13.360678    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387644    2.576483   14.120663    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.597455    0.372605   14.143149    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077668    2.158842   14.981386    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282848    0.005456   14.997368    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781094    1.826435   15.803742    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589802    4.028551   15.776827    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503869    1.444547   16.611780    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.318594    3.647897   16.562079    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216637    1.103332   17.518339    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996714    3.274412   17.544068    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902803    0.728602   18.247803    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689245    2.912073   18.228746    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587109    0.395246   19.146403    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.345614    2.587214   18.988699    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888173    4.372103   10.144711    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700208    6.585066   10.112620    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.337438    6.261866   10.854018    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.028439    5.837121   11.648280    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746238    5.512602   12.542425    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478991    5.122451   13.332543    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175189    4.767605   14.117440    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663043    6.598868   14.986158    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.853793    4.395426   15.012818    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384472    6.227851   15.796673    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.129463    5.905857   16.685269    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766278    5.519467   17.616378    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473342    5.125349   18.237817    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.109951    4.738505   18.964485    ( 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 00:56:36  -109.884863  -2.42
iter:   2 00:57:08  -110.311776  -3.10  -2.79
iter:   3 00:57:39  -109.868346  -3.45  -2.37
iter:   4 00:58:10  -109.828053  -4.10  -2.84
iter:   5 00:58:42  -109.826465c -4.57  -3.21
iter:   6 00:59:15  -109.824771c -4.61  -3.27
iter:   7 00:59:47  -109.824165c -4.82  -3.47
iter:   8 01:00:18  -109.824099c -5.20  -3.64
iter:   9 01:00:50  -109.826205c -5.39  -3.70
iter:  10 01:01:21  -109.823632c -5.44  -3.42
iter:  11 01:01:53  -109.823373c -5.78  -3.88
iter:  12 01:02:24  -109.823352c -6.08  -4.01c
iter:  13 01:02:56  -109.823202c -6.25  -4.12c
iter:  14 01:03:28  -109.823205c -6.44  -4.26c
iter:  15 01:03:59  -109.823256c -6.69  -4.38c
iter:  16 01:04:30  -109.823214c -7.05  -4.39c
iter:  17 01:05:02  -109.823251c -7.25  -4.37c
iter:  18 01:05:33  -109.823284c -7.33  -4.52c
iter:  19 01:06:07  -109.823284c -7.50c -4.61c

Converged after 19 iterations.

Dipole moment: (0.937795, 0.190491, 0.005204) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -189.391782
Potential:      +23.812513
External:        +0.000000
XC:             +59.711469
Entropy (-ST):   -2.154656
Local:           -2.878157
--------------------------
Free energy:   -110.900612
Extrapolated:  -109.823284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.58350    1.44865
  0   285     -0.57005    1.39335
  0   286     -0.53605    1.24091
  0   287     -0.48566    0.99382

  1   284     -0.56302    1.36326
  1   285     -0.52722    1.19893
  1   286     -0.50181    1.07442
  1   287     -0.47939    0.96250


Fermi level: -0.48690

No gap

Forces in eV/Ang:
  0 Au    0.00606   -0.01459   -0.03699
  1 Pd   -0.01437    0.00166   -0.03176
  2 Pd    0.01344   -0.00972    0.00975
  3 Pd    0.00969    0.00197    0.02930
  4 Au    0.02633   -0.01803    0.00261
  5 Pd    0.03145    0.00027    0.01239
  6 Pd    0.01028   -0.00182    0.02888
  7 Pd    0.02630   -0.01712   -0.00837
  8 Pd   -0.04077    0.04497    0.01773
  9 Pd   -0.02904   -0.01065    0.01304
 10 Pd   -0.02125    0.01994   -0.02369
 11 Au   -0.01223    0.03406   -0.04072
 12 Pd    0.00588   -0.01377    0.02151
 13 Pd   -0.00981    0.00497    0.01128
 14 Pd    0.00813   -0.02817    0.01116
 15 Pd    0.02631   -0.00200   -0.00906
 16 Pd    0.00295    0.02971   -0.03355
 17 Au   -0.02117    0.00302   -0.01646
 18 Pd   -0.01264    0.00868   -0.01535
 19 Pd   -0.02036    0.00150   -0.02572
 20 Pd    0.00803   -0.00065    0.01815
 21 Pd   -0.00837    0.00138    0.00010
 22 Au    0.01265   -0.00787   -0.05488
 23 Pd    0.01698   -0.01081   -0.00461
 24 Pd   -0.02751    0.00600    0.00505
 25 Pd   -0.00891   -0.00299    0.04159
 26 Pd    0.03503   -0.02482    0.00200
 27 Pd    0.02060    0.01706    0.00002
 28 Pd   -0.02187   -0.01390    0.05355
 29 Pd   -0.00614    0.02899   -0.00841
 30 Pd    0.00897    0.00464   -0.00337
 31 Pd    0.02207   -0.01858    0.05134
 32 Au   -0.02242   -0.01656    0.04595
 33 Pd    0.04220    0.00370   -0.04310
 34 Pd   -0.04860   -0.00245   -0.01525
 35 Au   -0.01750    0.00769   -0.01440
 36 Pd    0.00826   -0.00796   -0.04349
 37 Pd    0.00554    0.00020    0.04570

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.355351   -0.010133   10.112968    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.173438    2.159637   10.154902    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.548851    4.057666   10.895908    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803576    1.850428   10.928043    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.244562    3.656237   11.508809    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449049    1.461453   11.601828    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950847    3.302364   12.553763    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145209    1.110451   12.565790    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690559    2.942199   13.337607    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874732    0.733781   13.363406    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384469    2.579534   14.112814    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.596111    0.377708   14.136158    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078966    2.156496   14.986382    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280954    0.005956   14.999828    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782691    1.822077   15.804260    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592755    4.028871   15.775978    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504532    1.447360   16.605978    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.317178    3.647647   16.554753    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216986    1.105413   17.518893    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994721    3.275203   17.543109    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905456    0.727061   18.250596    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688551    2.911529   18.227259    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587848    0.394735   19.140490    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.346263    2.586883   18.984331    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885024    4.372518   10.147361    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.699476    6.584162   10.119847    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.341480    6.259603   10.853398    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.028017    5.838645   11.646541    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741476    5.511607   12.552039    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479575    5.126587   13.329863    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175778    4.768627   14.113730    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664837    6.594397   14.995886    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.850802    4.393995   15.024226    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392399    6.228464   15.791373    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.124725    5.906394   16.684864    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.763476    5.520448   17.619644    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474571    5.124341   18.229449    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.107704    4.737906   18.967336    ( 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 01:07:18  -109.885908  -3.11
iter:   2 01:08:07  -110.788057  -3.16  -2.82
iter:   3 01:08:54  -109.840304  -3.47  -2.21
iter:   4 01:09:43  -109.832618  -4.60  -3.15
iter:   5 01:10:41  -109.831972c -5.19  -3.42
iter:   6 01:11:36  -109.831470c -5.39  -3.51
iter:   7 01:12:22  -109.831443c -5.38  -3.70
iter:   8 01:13:08  -109.831509c -5.79  -3.86
iter:   9 01:13:55  -109.831130c -6.07  -3.93
iter:  10 01:14:41  -109.830907c -6.02  -4.13c
iter:  11 01:15:28  -109.830842c -6.64  -4.27c
iter:  12 01:16:15  -109.830857c -6.90  -4.40c
iter:  13 01:17:02  -109.830863c -6.96  -4.44c
iter:  14 01:17:50  -109.830863c -7.17  -4.73c
iter:  15 01:18:37  -109.830886c -7.68c -4.76c

Converged after 15 iterations.

Dipole moment: (0.815460, 0.218890, 0.002896) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -189.047085
Potential:      +23.513694
External:        +0.000000
XC:             +59.655413
Entropy (-ST):   -2.151480
Local:           -2.877168
--------------------------
Free energy:   -110.906626
Extrapolated:  -109.830886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.58328    1.44781
  0   285     -0.57156    1.39977
  0   286     -0.53558    1.23876
  0   287     -0.48504    0.99078

  1   284     -0.56274    1.36206
  1   285     -0.52758    1.20072
  1   286     -0.50109    1.07092
  1   287     -0.47937    0.96243


Fermi level: -0.48689

No gap

Forces in eV/Ang:
  0 Au   -0.00579   -0.00912   -0.02660
  1 Pd    0.00370    0.00278   -0.01203
  2 Pd   -0.00237   -0.00364    0.01707
  3 Pd   -0.00443    0.00066    0.02766
  4 Au    0.03143   -0.00170    0.01724
  5 Pd    0.01899    0.00416    0.00102
  6 Pd   -0.00139   -0.01243    0.00022
  7 Pd    0.01857   -0.00849   -0.00296
  8 Pd   -0.02173    0.02581    0.01172
  9 Pd   -0.01497   -0.01113    0.01588
 10 Pd    0.00475    0.01557   -0.02445
 11 Au   -0.00297    0.01924   -0.02183
 12 Pd   -0.01042   -0.02771   -0.00239
 13 Pd   -0.00210    0.00882    0.00366
 14 Pd    0.00187   -0.01509    0.01306
 15 Pd    0.00135    0.00065   -0.01587
 16 Pd    0.00304    0.02226   -0.02653
 17 Au    0.00049    0.00714    0.02856
 18 Pd   -0.01473   -0.00621   -0.00659
 19 Pd   -0.02032   -0.00725    0.00153
 20 Pd   -0.00397    0.00280    0.00926
 21 Pd   -0.00594    0.00773   -0.00133
 22 Au    0.01813   -0.00307   -0.03536
 23 Pd    0.01273   -0.00824   -0.00718
 24 Pd   -0.00921   -0.00707    0.02056
 25 Pd    0.00732   -0.00505    0.03893
 26 Pd    0.01010   -0.01292   -0.00805
 27 Pd    0.02457    0.00538   -0.00040
 28 Pd   -0.01135   -0.01065    0.03374
 29 Pd   -0.00236    0.01446   -0.01055
 30 Pd    0.00122    0.00913   -0.02120
 31 Pd    0.00809   -0.00497    0.02655
 32 Au   -0.00997   -0.00758    0.01130
 33 Pd    0.01429    0.01115   -0.04442
 34 Pd   -0.02742    0.00571    0.00454
 35 Au   -0.01170    0.00931   -0.00635
 36 Pd    0.00313   -0.00900   -0.02850
 37 Pd    0.00255   -0.00380    0.01046

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.360555   -0.012717   10.109465    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.175651    2.157556   10.153213    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.549440    4.057423   10.896718    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806037    1.851110   10.933294    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.246565    3.652770   11.502005    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453035    1.461342   11.599748    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950013    3.303178   12.560571    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145909    1.109323   12.566149    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684627    2.948927   13.340683    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.870343    0.732509   13.366232    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381182    2.582694   14.104684    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.594719    0.382994   14.128917    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080311    2.154067   14.991555    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278992    0.006473   15.002376    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784346    1.817563   15.804796    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595813    4.029201   15.775099    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505217    1.450274   16.599969    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.315711    3.647388   16.547166    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217347    1.107569   17.519467    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992657    3.276023   17.542115    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908203    0.725464   18.253489    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687833    2.910966   18.225720    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588614    0.394206   19.134366    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.346934    2.586541   18.979808    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881763    4.372949   10.150106    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698717    6.583226   10.127332    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.345667    6.257259   10.852755    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.027580    5.840223   11.644739    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736543    5.510576   12.561997    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.480181    5.130870   13.327087    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176387    4.769685   14.109888    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666694    6.589766   15.005962    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.847705    4.392513   15.036040    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400608    6.229100   15.785885    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.119819    5.906950   16.684444    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.760574    5.521463   17.623026    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475844    5.123297   18.220784    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.105377    4.737286   18.970289    ( 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 01:19:49  -109.970804  -3.05
iter:   2 01:20:35  -112.273184  -2.76  -2.63
iter:   3 01:21:37  -109.837350  -3.12  -2.02
iter:   4 01:22:21  -109.838288  -4.18  -3.37
iter:   5 01:23:09  -109.836202c -5.06  -3.31
iter:   6 01:23:54  -109.835501c -5.34  -3.48
iter:   7 01:24:38  -109.835513c -5.35  -3.62
iter:   8 01:25:23  -109.835283c -5.56  -3.71
iter:   9 01:26:07  -109.835052c -6.16  -3.95
iter:  10 01:26:51  -109.834716c -5.88  -4.04c
iter:  11 01:27:36  -109.834617c -6.43  -4.26c
iter:  12 01:28:20  -109.834594c -6.78  -4.34c
iter:  13 01:29:05  -109.834613c -7.02  -4.46c
iter:  14 01:29:50  -109.834578c -7.11  -4.41c
iter:  15 01:30:35  -109.834617c -7.35  -4.62c
iter:  16 01:31:23  -109.834640c -7.55c -4.72c

Converged after 16 iterations.

Dipole moment: (0.686465, 0.248925, 0.000090) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -188.770974
Potential:      +23.285564
External:        +0.000000
XC:             +59.599023
Entropy (-ST):   -2.148021
Local:           -2.874242
--------------------------
Free energy:   -110.908651
Extrapolated:  -109.834640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.58280    1.44700
  0   285     -0.57295    1.40673
  0   286     -0.53464    1.23564
  0   287     -0.48412    0.98757

  1   284     -0.56216    1.36074
  1   285     -0.52772    1.20270
  1   286     -0.50016    1.06767
  1   287     -0.47949    0.96440


Fermi level: -0.48661

No gap

Forces in eV/Ang:
  0 Au   -0.01927   -0.00096   -0.01986
  1 Pd    0.01245    0.00496    0.00826
  2 Pd   -0.01234    0.00028    0.02989
  3 Pd   -0.01893   -0.00199    0.02722
  4 Au    0.03647    0.01746    0.02351
  5 Pd    0.00208    0.00609   -0.00580
  6 Pd   -0.00953   -0.02468   -0.03392
  7 Pd    0.01129   -0.00231    0.00066
  8 Pd    0.00474   -0.00344    0.00746
  9 Pd    0.00550   -0.01110    0.02084
 10 Pd    0.03010    0.00953   -0.00449
 11 Au    0.00701    0.00657   -0.00506
 12 Pd   -0.02584   -0.03347   -0.02635
 13 Pd    0.00577    0.01005   -0.00371
 14 Pd   -0.00818    0.00676    0.01621
 15 Pd   -0.02214    0.00107   -0.02497
 16 Pd    0.00260    0.01635   -0.01095
 17 Au    0.02238    0.01246    0.06756
 18 Pd   -0.01810   -0.02340    0.00177
 19 Pd   -0.01856   -0.01922    0.02914
 20 Pd   -0.01979    0.01192   -0.00305
 21 Pd   -0.00495    0.01360   -0.00468
 22 Au    0.02174    0.00199   -0.02090
 23 Pd    0.00932   -0.00465   -0.00614
 24 Pd    0.00723   -0.01549    0.03614
 25 Pd    0.01959   -0.00731    0.02986
 26 Pd   -0.01291   -0.00159   -0.01418
 27 Pd    0.03033   -0.00341    0.00299
 28 Pd    0.00380   -0.00462    0.00507
 29 Pd   -0.00341   -0.00040   -0.00294
 30 Pd   -0.00345    0.01257   -0.01916
 31 Pd   -0.00293    0.01193   -0.00952
 32 Au   -0.00068    0.00004   -0.02064
 33 Pd   -0.02232    0.01382   -0.03883
 34 Pd   -0.00223    0.00938    0.01731
 35 Au   -0.00774    0.01008    0.00069
 36 Pd   -0.00123   -0.00694   -0.00816
 37 Pd    0.00455   -0.01048   -0.02166

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.358713   -0.012961   10.106788    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.175939    2.158039   10.152722    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.548901    4.057085   10.899387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804601    1.850722   10.935854    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.250395    3.654118   11.505515    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454109    1.461931   11.600107    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949174    3.301120   12.558401    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147201    1.108890   12.565780    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684322    2.949249   13.341959    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.870639    0.731418   13.368458    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383528    2.583795   14.103884    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595215    0.384017   14.127967    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078166    2.151420   14.989724    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279103    0.007208   15.002170    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783912    1.817823   15.806174    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594071    4.029361   15.773043    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505335    1.452271   16.598313    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.317128    3.648612   16.552839    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215284    1.105567   17.518899    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990570    3.274669   17.543522    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906675    0.726361   18.253730    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687291    2.912400   18.225472    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.590592    0.393994   19.131135    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348220    2.585824   18.979825    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881924    4.371924   10.152708    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.699945    6.582561   10.130217    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.345500    6.256456   10.851765    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.030640    5.840359   11.645633    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736481    5.509837   12.563555    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.480112    5.131355   13.326668    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176257    4.770919   14.108153    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666596    6.590173   15.006166    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.847394    4.392377   15.035094    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.399449    6.230422   15.781866    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.118627    5.907400   16.685183    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.759558    5.522157   17.621525    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475951    5.122663   18.219339    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.106275    4.736570   18.970004    ( 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 01:32:31  -109.866347  -3.81
iter:   2 01:33:16  -110.396787  -3.45  -2.96
iter:   3 01:34:01  -109.839112  -3.78  -2.31
iter:   4 01:34:46  -109.837001  -5.01  -3.48
iter:   5 01:35:31  -109.836821c -5.69  -3.68
iter:   6 01:36:16  -109.836684c -6.00  -3.87
iter:   7 01:37:17  -109.836647c -6.15  -4.01c
iter:   8 01:38:01  -109.836618c -6.52  -4.14c
iter:   9 01:38:45  -109.836651c -6.72  -4.23c
iter:  10 01:39:30  -109.836591c -7.04  -4.31c
iter:  11 01:40:14  -109.836619c -7.13  -4.40c
iter:  12 01:40:59  -109.836606c -7.51c -4.57c

Converged after 12 iterations.

Dipole moment: (0.603693, 0.224639, 0.002692) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -188.179169
Potential:      +22.779889
External:        +0.000000
XC:             +59.528904
Entropy (-ST):   -2.148050
Local:           -2.892205
--------------------------
Free energy:   -110.910631
Extrapolated:  -109.836606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.58158    1.44824
  0   285     -0.57162    1.40756
  0   286     -0.53346    1.23729
  0   287     -0.48273    0.98823

  1   284     -0.56066    1.36090
  1   285     -0.52618    1.20265
  1   286     -0.49856    1.06731
  1   287     -0.47755    0.96238


Fermi level: -0.48508

No gap

Forces in eV/Ang:
  0 Au   -0.00321   -0.00121    0.00012
  1 Pd    0.00687   -0.01125    0.00204
  2 Pd    0.00652   -0.00572    0.01879
  3 Pd   -0.00064   -0.00479    0.01945
  4 Au    0.00301    0.01272    0.00584
  5 Pd    0.00118    0.00931   -0.00888
  6 Pd    0.00435   -0.01264    0.00611
  7 Pd   -0.00089   -0.01354   -0.01523
  8 Pd    0.00330   -0.00916    0.00262
  9 Pd    0.00874   -0.00381    0.01231
 10 Pd    0.01311    0.01464    0.00978
 11 Au    0.00943    0.00745   -0.01160
 12 Pd   -0.01284    0.00705    0.00063
 13 Pd   -0.00650    0.00030   -0.00043
 14 Pd   -0.01070    0.01020    0.00787
 15 Pd    0.00583    0.00095   -0.00883
 16 Pd   -0.00003    0.01561   -0.01840
 17 Au    0.00756    0.00764   -0.01300
 18 Pd   -0.00498   -0.00835   -0.00418
 19 Pd    0.00215   -0.01206    0.00831
 20 Pd   -0.00218   -0.00128    0.00089
 21 Pd   -0.00043    0.00803   -0.00597
 22 Au    0.00020    0.00345   -0.01741
 23 Pd   -0.00617   -0.00007   -0.00142
 24 Pd    0.01274   -0.00220    0.01879
 25 Pd   -0.00179   -0.00416    0.01518
 26 Pd    0.00027   -0.00046   -0.00761
 27 Pd    0.01426    0.01267   -0.00493
 28 Pd   -0.00242   -0.00347    0.00451
 29 Pd    0.00454   -0.00276   -0.00523
 30 Pd   -0.00175    0.00224    0.01306
 31 Pd   -0.00367    0.00502    0.00128
 32 Au   -0.02240   -0.00958   -0.00957
 33 Pd   -0.00876   -0.00332   -0.01832
 34 Pd    0.00202   -0.00141   -0.00957
 35 Au    0.00087   -0.00375    0.00457
 36 Pd   -0.00903    0.00298   -0.01215
 37 Pd   -0.00062    0.00241    0.00308

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    30.052    30.051   0.4% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    120.120   120.120   1.7% ||
Hamiltonian:                                18.188     0.132   0.0% |
 Atomic:                                     2.313     0.879   0.0% |
  XC Correction:                             1.434     1.434   0.0% |
 Calculate atomic Hamiltonians:              9.251     9.251   0.1% |
 Communicate:                                0.483     0.483   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.085     0.085   0.0% |
 XC 3D grid:                                 5.923     5.923   0.1% |
LCAO initialization:                        61.099     0.394   0.0% |
 LCAO eigensolver:                           4.396     0.002   0.0% |
  Calculate projections:                     0.034     0.034   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.286     0.286   0.0% |
  Potential matrix:                          4.000     4.000   0.1% |
  Sum over cells:                            0.042     0.042   0.0% |
 LCAO to grid:                              55.183    55.183   0.8% |
 Set positions (LCAO WFS):                   1.126     0.236   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.606     0.606   0.0% |
  ST tci:                                    0.222     0.222   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.459     0.459   0.0% |
Redistribute:                                0.047     0.047   0.0% |
SCF-cycle:                                6797.454   408.540   5.8% |-|
 Davidson:                                5482.924  1092.079  15.5% |-----|
  Apply H:                                 579.808   565.773   8.0% |--|
   HMM T:                                   14.034    14.034   0.2% |
  Subspace diag:                           953.335     0.054   0.0% |
   calc_h_matrix:                          703.652   139.162   2.0% ||
    Apply H:                               564.489   550.095   7.8% |--|
     HMM T:                                 14.394    14.394   0.2% |
   diagonalize:                             22.733    22.733   0.3% |
   rotate_psi:                             226.895   226.895   3.2% ||
  calc. matrices:                         1979.207   851.570  12.0% |----|
   Apply H:                               1127.638  1099.681  15.6% |-----|
    HMM T:                                  27.957    27.957   0.4% |
  diagonalize:                             472.898   472.898   6.7% |--|
  rotate_psi:                              405.598   405.598   5.7% |-|
 Density:                                  546.077     0.010   0.0% |
  Atomic density matrices:                   4.817     4.817   0.1% |
  Mix:                                     222.613   222.613   3.1% ||
  Multipole moments:                         0.122     0.122   0.0% |
  Pseudo density:                          318.515   318.505   4.5% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              334.975     2.153   0.0% |
  Atomic:                                   57.548    31.612   0.4% |
   XC Correction:                           25.937    25.937   0.4% |
  Calculate atomic Hamiltonians:           170.106   170.106   2.4% ||
  Communicate:                               6.254     6.254   0.1% |
  Poisson:                                   1.220     1.220   0.0% |
  XC 3D grid:                               97.695    97.695   1.4% ||
 Orthonormalize:                            24.938     0.004   0.0% |
  calc_s_matrix:                             3.598     3.598   0.1% |
  inverse-cholesky:                          0.429     0.429   0.0% |
  projections:                              14.475    14.475   0.2% |
  rotate_psi_s:                              6.432     6.432   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      40.855    40.855   0.6% |
-------------------------------------------------------------------
Total:                                              7068.275 100.0%

Memory usage: 908.38 MiB
Date: Sat Mar 25 01:41:16 2023
