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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 03:26:00 2023
Arch:   x86_64
Pid:    76448
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: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.27 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Au          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Au             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Au      Pd    PPd                
        Pd             Au             Pd       
                PPd    Pd       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)
  38 Au     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 03:27:29  -146.325699
iter:   2 03:28:03  -137.706487  -1.28  -1.20
iter:   3 03:28:36  -145.593771  -1.47  -1.26
iter:   4 03:29:10  -134.448465  -1.34  -1.23
iter:   5 03:29:43  -124.533098  -0.65  -1.31
iter:   6 03:30:17  -119.332658  -1.57  -1.65
iter:   7 03:30:51  -114.969907  -1.97  -1.77
iter:   8 03:31:25  -113.380497  -1.97  -1.83
iter:   9 03:32:01  -113.448252  -2.35  -1.96
iter:  10 03:32:38  -113.070215  -2.64  -2.04
iter:  11 03:33:13  -112.840048  -3.14  -2.13
iter:  12 03:33:48  -112.607210  -2.87  -2.18
iter:  13 03:34:24  -112.518768  -3.12  -2.28
iter:  14 03:35:01  -112.462630c -3.06  -2.41
iter:  15 03:35:36  -112.431593c -3.70  -2.48
iter:  16 03:36:12  -112.426353c -3.74  -2.62
iter:  17 03:36:48  -112.399605c -3.86  -2.65
iter:  18 03:37:24  -112.401249c -4.11  -2.81
iter:  19 03:37:59  -112.394056c -4.58  -2.89
iter:  20 03:38:34  -112.392333c -4.48  -3.03
iter:  21 03:39:11  -112.392501c -5.09  -3.18
iter:  22 03:39:47  -112.392505c -4.95  -3.22
iter:  23 03:40:23  -112.391446c -5.15  -3.28
iter:  24 03:40:59  -112.391298c -5.53  -3.35
iter:  25 03:41:34  -112.390699c -5.24  -3.39
iter:  26 03:42:10  -112.390226c -5.48  -3.45
iter:  27 03:42:45  -112.389991c -5.62  -3.53
iter:  28 03:43:21  -112.390624c -5.74  -3.62
iter:  29 03:43:58  -112.389882c -5.81  -3.61
iter:  30 03:44:33  -112.390035c -6.51  -3.94
iter:  31 03:45:09  -112.390123c -5.88  -4.02c
iter:  32 03:45:44  -112.390126c -6.86  -4.19c
iter:  33 03:46:20  -112.390106c -7.24  -4.32c
iter:  34 03:46:55  -112.389964c -6.80  -4.39c
iter:  35 03:47:30  -112.389955c -7.49c -4.57c

Converged after 35 iterations.

Dipole moment: (1.361050, -0.555469, 0.082011) |e|*Ang

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

Kinetic:       -190.256736
Potential:      +24.069561
External:        +0.000000
XC:             +57.679875
Entropy (-ST):   -2.200286
Local:           -2.782513
--------------------------
Free energy:   -113.490098
Extrapolated:  -112.389955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43061    1.40444
  0   291     -0.41334    1.32978
  0   292     -0.37365    1.14316
  0   293     -0.35377    1.04471

  1   290     -0.40048    1.27132
  1   291     -0.37424    1.14603
  1   292     -0.35909    1.07119
  1   293     -0.33881    0.96992


Fermi level: -0.34482

No gap

Forces in eV/Ang:
  0 Au    0.05648   -0.01344    0.12435
  1 Pd    0.23877   -0.00986    0.31534
  2 Pd   -0.16300    0.08238    0.07836
  3 Pd   -0.04613    0.09210    0.11952
  4 Au   -0.03039    0.00771   -0.55975
  5 Pd   -0.18187   -0.01278   -0.30659
  6 Pd    0.06063   -0.05595   -0.14813
  7 Pd    0.08208   -0.02502    0.14036
  8 Pd    0.04958    0.04730   -0.12030
  9 Pd   -0.13387   -0.01551   -0.00944
 10 Pd    0.00271   -0.01314    0.07360
 11 Au    0.01582    0.01359    0.03525
 12 Pd   -0.02707   -0.29349   -0.10832
 13 Pd    0.08711    0.11867   -0.04061
 14 Pd   -0.09666   -0.07638    0.09815
 15 Pd    0.09212   -0.02279   -0.13198
 16 Pd    0.02534    0.05132   -0.08079
 17 Au    0.03811   -0.07507    0.09926
 18 Pd    0.20496    0.18012    0.11048
 19 Pd    0.05138   -0.24413    0.37913
 20 Pd    0.05955    0.12701   -0.09264
 21 Pd   -0.03415   -0.08565   -0.07637
 22 Au   -0.34082    0.18771    0.32995
 23 Pd    0.03627    0.17373   -0.13313
 24 Pd    0.05596   -0.11121    0.29982
 25 Pd    0.16262   -0.02152    0.16695
 26 Pd   -0.18433    0.11761   -0.13392
 27 Pd   -0.00053   -0.09998   -0.24599
 28 Pd    0.02996    0.03338   -0.08021
 29 Pd   -0.17853   -0.04205    0.06126
 30 Pd    0.05168    0.06450    0.01559
 31 Pd    0.14367    0.21930   -0.23067
 32 Au   -0.06450   -0.09065   -0.29635
 33 Pd   -0.18729    0.02068   -0.12090
 34 Pd   -0.00751   -0.03330   -0.09167
 35 Au    0.25470    0.01750    0.73770
 36 Pd   -0.03445   -0.12861    0.04594
 37 Pd   -0.07865   -0.11534   -0.22889
 38 Au   -0.01146    0.03073    0.00323

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.285296   -0.001344   10.081449    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098358    2.197225   10.100548    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571099    4.038292   10.896075    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787955    1.841053   10.900191    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.276609    3.664457   11.651489    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466629    1.464196   11.676805    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977960    3.291723   12.511876    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.185272    1.096604   12.540726    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694942    2.935679   13.333885    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881764    0.731186   13.344970    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382503    2.563266   14.172500    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588982    0.367728   14.168665    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071773    2.168863   14.973533    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288359    0.011867   14.980304    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782901    1.824205   15.813405    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596612    4.027776   15.790392    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487350    1.470606   16.614736    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.283459    3.656180   16.632741    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197560    1.117118   17.453088    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977035    3.272905   17.479954    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901106    0.745438   18.252001    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686568    2.922384   18.253628    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.553318    0.385139   19.113485    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385859    2.581953   19.067178    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874909    4.385302   10.098996    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680407    6.592483   10.085709    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.363799    6.240028   10.874847    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074427    5.851900   11.682866    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769725    5.498867   12.518668    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.466963    5.124955   13.352041    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.182232    4.769242   14.166699    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.678512    6.616565   14.961298    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.862863    4.387359   14.954730    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.363503    6.230335   15.791500    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.073729    5.858568   16.613648    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.792199    5.497280   17.515810    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481370    5.116300   18.265860    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.169199    4.751258   19.057601    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.970751    6.964077   19.080814    ( 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 03:48:25  -118.487256  -1.71
iter:   2 03:49:00  -156.539769  -1.15  -1.82
iter:   3 03:49:36  -117.072833  -1.79  -1.41
iter:   4 03:50:11  -113.065588  -2.24  -1.99
iter:   5 03:50:46  -112.690819  -2.97  -2.44
iter:   6 03:51:22  -112.617655  -3.20  -2.61
iter:   7 03:51:57  -112.635903c -3.91  -2.76
iter:   8 03:52:33  -112.585920c -4.17  -2.69
iter:   9 03:53:08  -112.577286c -3.90  -2.95
iter:  10 03:53:44  -112.575567c -4.55  -3.14
iter:  11 03:54:20  -112.573980c -5.11  -3.22
iter:  12 03:54:56  -112.572390c -4.86  -3.28
iter:  13 03:55:30  -112.577820c -5.09  -3.39
iter:  14 03:56:06  -112.573229c -4.98  -3.27
iter:  15 03:56:41  -112.572068c -5.65  -3.47
iter:  16 03:57:17  -112.571755c -5.58  -3.72
iter:  17 03:57:52  -112.571690c -5.74  -3.90
iter:  18 03:58:28  -112.571683c -6.25  -4.04c
iter:  19 03:59:04  -112.571603c -6.69  -4.09c
iter:  20 03:59:38  -112.571554c -6.79  -4.16c
iter:  21 04:00:13  -112.571621c -6.93  -4.24c
iter:  22 04:00:50  -112.571539c -6.93  -4.22c
iter:  23 04:01:25  -112.571604c -7.18  -4.31c
iter:  24 04:02:00  -112.571620c -7.19  -4.46c
iter:  25 04:02:36  -112.571634c -7.43c -4.61c

Converged after 25 iterations.

Dipole moment: (-0.157767, -0.925627, 0.119341) |e|*Ang

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

Kinetic:       -193.256595
Potential:      +26.447263
External:        +0.000000
XC:             +58.132392
Entropy (-ST):   -2.193458
Local:           -2.797966
--------------------------
Free energy:   -113.668363
Extrapolated:  -112.571634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43775    1.41202
  0   291     -0.41634    1.31942
  0   292     -0.37532    1.12524
  0   293     -0.35594    1.02898

  1   290     -0.40612    1.27282
  1   291     -0.37813    1.13904
  1   292     -0.36292    1.06380
  1   293     -0.34150    0.95684


Fermi level: -0.35014

No gap

Forces in eV/Ang:
  0 Au    0.11909    0.00062    0.08633
  1 Pd    0.15949   -0.07851    0.14281
  2 Pd   -0.03819    0.04759    0.00750
  3 Pd    0.02377    0.00536    0.04176
  4 Au   -0.10004    0.01718   -0.24349
  5 Pd   -0.06242   -0.00272   -0.14976
  6 Pd   -0.07281    0.00210    0.02444
  7 Pd   -0.09874    0.03537    0.02843
  8 Pd    0.03815   -0.05604   -0.00780
  9 Pd    0.04830    0.02670   -0.00392
 10 Pd    0.05142    0.05214   -0.13910
 11 Au   -0.00165   -0.01459   -0.11023
 12 Pd   -0.01475    0.02422   -0.00645
 13 Pd    0.01927   -0.01134    0.00721
 14 Pd   -0.01239    0.07531   -0.03395
 15 Pd   -0.10221    0.04143   -0.02678
 16 Pd    0.00284   -0.06510    0.05553
 17 Au    0.09398    0.01214   -0.12225
 18 Pd    0.10955   -0.05854    0.10435
 19 Pd    0.08108    0.01704    0.13749
 20 Pd    0.01368   -0.00899    0.00087
 21 Pd    0.01387   -0.03267   -0.04682
 22 Au   -0.09117    0.05893    0.15892
 23 Pd   -0.02663    0.00534   -0.02954
 24 Pd    0.05280   -0.02692    0.09795
 25 Pd    0.05663   -0.02314    0.04328
 26 Pd   -0.07642    0.06402   -0.03140
 27 Pd   -0.10114   -0.02758   -0.08456
 28 Pd   -0.04301    0.03916    0.00335
 29 Pd    0.05037   -0.04514   -0.07024
 30 Pd   -0.04107   -0.03765   -0.10947
 31 Pd   -0.07743   -0.07182    0.06247
 32 Au    0.05055    0.02007    0.14833
 33 Pd   -0.01068   -0.02073    0.04325
 34 Pd    0.08554    0.02267    0.00761
 35 Au    0.04850   -0.01632    0.21501
 36 Pd    0.03063   -0.03654    0.01783
 37 Pd   -0.02269    0.01401   -0.13135
 38 Au   -0.15330    0.05503   -0.05883

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.301805   -0.001616   10.095585    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.124710    2.187053   10.126783    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.562039    4.046445   10.899059    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789757    1.844124   10.908573    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.263183    3.666828   11.606184    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454017    1.463520   11.649919    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970340    3.290534   12.511113    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174934    1.100420   12.547965    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701049    2.929829   13.329772    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884386    0.734155   13.344230    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389068    2.569511   14.156843    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.589184    0.366239   14.155657    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069206    2.164293   14.969902    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293057    0.013519   14.980158    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778824    1.831732   15.811668    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586097    4.032416   15.783578    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488368    1.463717   16.619649    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.296319    3.655762   16.619880    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216725    1.114406   17.469140    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988611    3.268711   17.507175    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904382    0.747604   18.249703    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687432    2.916031   18.245729    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.532943    0.397461   19.142134    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383438    2.587143   19.059986    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883033    4.379012   10.119162    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691786    6.589001   10.095516    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.349355    6.251171   10.867400    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.061639    5.845818   11.665791    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.765072    5.504681   12.517007    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.468685    5.118161   13.344761    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178388    4.766163   14.153277    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.672467    6.613193   14.963192    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.867570    4.387537   14.965762    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.357286    6.228254   15.793821    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084339    5.860565   16.612226    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.804945    5.495673   17.562143    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484344    5.108342   18.269306    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.164289    4.750029   19.035061    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.951089    6.971826   19.073467    ( 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 04:03:31  -115.426245  -2.08
iter:   2 04:04:05  -138.461119  -1.46  -1.99
iter:   3 04:04:40  -115.060374  -2.03  -1.55
iter:   4 04:05:18  -112.877507  -2.55  -2.14
iter:   5 04:05:53  -112.681283  -3.27  -2.62
iter:   6 04:06:28  -112.699666c -3.81  -2.86
iter:   7 04:07:03  -112.651680c -4.32  -2.82
iter:   8 04:07:40  -112.649426c -4.57  -3.08
iter:   9 04:08:15  -112.643506c -4.47  -3.14
iter:  10 04:08:49  -112.642835c -5.03  -3.41
iter:  11 04:09:25  -112.642468c -5.49  -3.50
iter:  12 04:10:01  -112.642661c -5.40  -3.55
iter:  13 04:10:35  -112.642632c -5.42  -3.56
iter:  14 04:11:09  -112.642388c -6.00  -3.80
iter:  15 04:11:46  -112.642187c -5.96  -3.77
iter:  16 04:12:22  -112.642014c -6.04  -4.03c
iter:  17 04:12:56  -112.641910c -6.58  -4.16c
iter:  18 04:13:31  -112.641799c -6.58  -4.25c
iter:  19 04:14:06  -112.641747c -6.91  -4.41c
iter:  20 04:14:42  -112.641770c -7.31  -4.38c
iter:  21 04:15:16  -112.641787c -7.48c -4.59c

Converged after 21 iterations.

Dipole moment: (-0.334955, -1.109567, 0.137430) |e|*Ang

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

Kinetic:       -193.815635
Potential:      +26.801008
External:        +0.000000
XC:             +58.251005
Entropy (-ST):   -2.185415
Local:           -2.785457
--------------------------
Free energy:   -113.734494
Extrapolated:  -112.641787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44393    1.41337
  0   291     -0.41953    1.30739
  0   292     -0.38056    1.12220
  0   293     -0.36012    1.02059

  1   290     -0.41195    1.27269
  1   291     -0.38204    1.12946
  1   292     -0.36558    1.04785
  1   293     -0.34519    0.94602


Fermi level: -0.35600

No gap

Forces in eV/Ang:
  0 Au    0.11705   -0.00523    0.03184
  1 Pd    0.08203   -0.07740    0.02713
  2 Pd   -0.00590    0.01571   -0.02497
  3 Pd    0.04770   -0.00511    0.00103
  4 Au   -0.05394   -0.00995   -0.14227
  5 Pd    0.00375    0.00165   -0.08501
  6 Pd   -0.05534    0.05818    0.14381
  7 Pd   -0.08953    0.02788    0.00503
  8 Pd   -0.01729    0.00479    0.02846
  9 Pd    0.00068    0.01523    0.05651
 10 Pd   -0.01879    0.00670   -0.09330
 11 Au    0.03500    0.00568   -0.01381
 12 Pd    0.03857    0.06006    0.04896
 13 Pd   -0.05375   -0.03341    0.01205
 14 Pd    0.01501   -0.01290   -0.05613
 15 Pd    0.00426    0.00192    0.02225
 16 Pd    0.01723   -0.03747   -0.00210
 17 Au    0.01052   -0.04301   -0.11978
 18 Pd    0.03092   -0.02529    0.03289
 19 Pd    0.03242    0.06373    0.03911
 20 Pd    0.01566   -0.05581    0.01830
 21 Pd    0.04487   -0.01422   -0.01395
 22 Au   -0.02358   -0.00396    0.06245
 23 Pd   -0.01908   -0.01232   -0.04631
 24 Pd    0.02616    0.00574    0.00411
 25 Pd   -0.00779   -0.01327    0.00388
 26 Pd   -0.00124    0.01070   -0.02817
 27 Pd   -0.09177   -0.01007   -0.01384
 28 Pd   -0.05732    0.01095    0.08810
 29 Pd    0.04269    0.01541   -0.04594
 30 Pd    0.01115    0.00325   -0.10134
 31 Pd   -0.03231   -0.06358    0.07155
 32 Au   -0.02401    0.01931    0.10338
 33 Pd    0.05132    0.00779    0.02441
 34 Pd    0.04201    0.02243   -0.01078
 35 Au   -0.02449    0.00673    0.09290
 36 Pd    0.06369   -0.01508   -0.02279
 37 Pd   -0.01574    0.03186   -0.05891
 38 Au   -0.14341    0.04684   -0.02039

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.330351   -0.002906   10.109882    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.155382    2.169070   10.149577    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.553656    4.054455   10.897720    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797780    1.846503   10.914932    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.247342    3.666342   11.550189    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445314    1.463240   11.617112    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958711    3.298813   12.532345    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156681    1.106382   12.554925    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701832    2.929003   13.330347    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882938    0.737769   13.353372    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388839    2.573176   14.135398    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595584    0.366823   14.148208    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074105    2.166532   14.974444    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287740    0.010967   14.981325    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777597    1.831326   15.803297    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584013    4.034352   15.781647    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492287    1.455281   16.619833    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.304637    3.646686   16.595678    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.234757    1.112549   17.484189    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000374    3.272753   17.533762    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909739    0.741620   18.249914    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694796    2.909012   18.238257    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.512851    0.406118   19.172345    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379835    2.590902   19.046134    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892278    4.374913   10.134993    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698856    6.584737   10.103968    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338928    6.260380   10.856522    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.040221    5.839337   11.650775    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753802    5.509831   12.529696    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.473109    5.116906   13.334905    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179635    4.766661   14.130269    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667176    6.605293   14.971564    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.864248    4.389069   14.982315    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.359463    6.229080   15.796561    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096107    5.864613   16.607875    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.811648    5.496464   17.613788    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.495863    5.099582   18.267884    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157798    4.752575   19.010245    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.917548    6.983925   19.066767    ( 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 04:16:07  -113.604878  -2.09
iter:   2 04:16:41  -122.299305  -1.97  -2.23
iter:   3 04:17:19  -113.308151  -2.40  -1.78
iter:   4 04:18:01  -112.730009  -3.05  -2.38
iter:   5 04:18:41  -112.707726  -3.66  -2.87
iter:   6 04:19:21  -112.700252c -4.31  -2.95
iter:   7 04:20:07  -112.693486c -4.65  -3.07
iter:   8 04:20:54  -112.689798c -4.43  -3.18
iter:   9 04:21:45  -112.688927c -4.95  -3.40
iter:  10 04:22:41  -112.688753c -5.14  -3.51
iter:  11 04:23:38  -112.689325c -5.41  -3.63
iter:  12 04:24:33  -112.688692c -5.62  -3.53
iter:  13 04:25:23  -112.688490c -6.02  -3.81
iter:  14 04:26:16  -112.688403c -6.12  -3.76
iter:  15 04:27:09  -112.688276c -6.12  -3.99
iter:  16 04:27:53  -112.688247c -6.44  -4.13c
iter:  17 04:28:42  -112.688191c -6.78  -4.21c
iter:  18 04:29:34  -112.688260c -6.92  -4.22c
iter:  19 04:30:28  -112.688123c -6.95  -4.20c
iter:  20 04:31:12  -112.688162c -7.11  -4.34c
iter:  21 04:32:07  -112.688143c -7.34  -4.47c
iter:  22 04:32:49  -112.688164c -7.58c -4.64c

Converged after 22 iterations.

Dipole moment: (-0.299598, -1.287474, 0.156333) |e|*Ang

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

Kinetic:       -194.520458
Potential:      +27.321824
External:        +0.000000
XC:             +58.364462
Entropy (-ST):   -2.170759
Local:           -2.768612
--------------------------
Free energy:   -113.773543
Extrapolated:  -112.688164

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45136    1.40850
  0   291     -0.42297    1.28383
  0   292     -0.39175    1.13495
  0   293     -0.36752    1.01460

  1   290     -0.42004    1.27035
  1   291     -0.38822    1.11755
  1   292     -0.36979    1.02594
  1   293     -0.35181    0.93616


Fermi level: -0.36460

No gap

Forces in eV/Ang:
  0 Au    0.05545   -0.02416   -0.03151
  1 Pd    0.01997   -0.01172   -0.01926
  2 Pd    0.00770   -0.00546   -0.01982
  3 Pd    0.01652    0.00344    0.01650
  4 Au    0.01774   -0.03961   -0.03517
  5 Pd    0.04119   -0.00083   -0.00391
  6 Pd   -0.02186    0.01395    0.03724
  7 Pd   -0.01456    0.01904    0.01228
  8 Pd   -0.03482    0.04368    0.02556
  9 Pd   -0.03346   -0.01102    0.01419
 10 Pd   -0.02726    0.01027   -0.05832
 11 Au   -0.00607    0.03065   -0.02280
 12 Pd   -0.00077   -0.00303    0.05933
 13 Pd   -0.01475    0.01401    0.01144
 14 Pd    0.03346   -0.03628    0.00625
 15 Pd    0.02911   -0.00779    0.02812
 16 Pd    0.00812   -0.00705   -0.01293
 17 Au    0.00084   -0.01511   -0.06899
 18 Pd   -0.02039   -0.00540   -0.02023
 19 Pd    0.00274    0.04160   -0.03571
 20 Pd    0.00654   -0.04248    0.01353
 21 Pd    0.02522    0.00447   -0.00518
 22 Au    0.01756   -0.02366   -0.03077
 23 Pd    0.00300   -0.02092   -0.04237
 24 Pd   -0.02529    0.00448   -0.00719
 25 Pd   -0.02461   -0.00133    0.03042
 26 Pd    0.04505   -0.01691    0.00052
 27 Pd   -0.02663    0.00816   -0.00613
 28 Pd   -0.03327    0.00397    0.06584
 29 Pd    0.02502    0.04299   -0.01591
 30 Pd   -0.03716    0.00372   -0.02914
 31 Pd   -0.00600   -0.04250    0.07139
 32 Au    0.01291    0.01244    0.10994
 33 Pd    0.08084   -0.00766   -0.00668
 34 Pd   -0.02631   -0.00222    0.00043
 35 Au   -0.04867    0.01669   -0.00677
 36 Pd    0.02530    0.00922   -0.05782
 37 Pd   -0.00523    0.01035   -0.00877
 38 Au   -0.06705    0.03031    0.02690

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.343895   -0.006222   10.110240    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.166580    2.163568   10.154872    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551655    4.056256   10.895643    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801163    1.848011   10.919381    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.245461    3.661582   11.529688    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447009    1.462970   11.607241    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953532    3.301572   12.539818    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151136    1.110031   12.558912    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698430    2.933926   13.332731    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.878239    0.737226   13.356539    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386072    2.575647   14.123279    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595963    0.370655   14.142949    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074444    2.164866   14.981801    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285852    0.012948   14.982769    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780771    1.827178   15.802921    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586613    4.034076   15.783615    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494154    1.452516   16.618418    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.307576    3.642955   16.582159    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.237958    1.112023   17.486219    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004040    3.277202   17.537983    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912014    0.736059   18.251032    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699111    2.907421   18.235266    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.508283    0.406602   19.177726    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379518    2.590138   19.037283    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891691    4.373707   10.139969    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698761    6.583426   10.110840    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.340627    6.261393   10.853494    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032062    5.838265   11.644800    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747434    5.511903   12.539524    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.476417    5.121213   13.330800    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175013    4.767157   14.121533    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665522    6.599225   14.981127    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.865533    4.390527   14.998709    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.368537    6.228130   15.795922    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095804    5.865070   16.606696    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.808997    5.498590   17.629155    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.501085    5.097961   18.260957    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.155256    4.753695   19.001839    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.901594    6.990620   19.068292    ( 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 04:33:53  -112.809907  -2.84
iter:   2 04:34:52  -114.733862  -2.82  -2.67
iter:   3 04:35:35  -112.734865  -3.21  -2.07
iter:   4 04:36:24  -112.704110  -4.07  -2.97
iter:   5 04:37:05  -112.703303c -4.75  -3.38
iter:   6 04:38:01  -112.702136c -5.04  -3.43
iter:   7 04:38:44  -112.701850c -5.04  -3.59
iter:   8 04:39:37  -112.701652c -5.67  -3.77
iter:   9 04:40:22  -112.701427c -5.74  -3.90
iter:  10 04:41:12  -112.701750c -6.11  -4.01c
iter:  11 04:42:00  -112.701336c -6.33  -3.92
iter:  12 04:42:40  -112.701348c -6.54  -4.18c
iter:  13 04:43:27  -112.701222c -6.63  -4.23c
iter:  14 04:44:09  -112.701213c -7.00  -4.47c
iter:  15 04:44:54  -112.701205c -7.21  -4.55c
iter:  16 04:45:38  -112.701252c -7.42c -4.63c

Converged after 16 iterations.

Dipole moment: (-0.215717, -1.559471, 0.188942) |e|*Ang

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

Kinetic:       -194.376830
Potential:      +27.174567
External:        +0.000000
XC:             +58.340602
Entropy (-ST):   -2.164844
Local:           -2.757169
--------------------------
Free energy:   -113.783675
Extrapolated:  -112.701252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45470    1.40983
  0   291     -0.42371    1.27329
  0   292     -0.39647    1.14323
  0   293     -0.36991    1.01141

  1   290     -0.42303    1.27016
  1   291     -0.39018    1.11228
  1   292     -0.37107    1.01722
  1   293     -0.35414    0.93268


Fermi level: -0.36762

No gap

Forces in eV/Ang:
  0 Au    0.01777   -0.01515   -0.03323
  1 Pd   -0.00207   -0.00024   -0.03673
  2 Pd    0.00644   -0.00458   -0.00068
  3 Pd    0.01356   -0.00210    0.02183
  4 Au    0.02528   -0.02030   -0.00645
  5 Pd    0.03363   -0.00378    0.00346
  6 Pd   -0.00177    0.01031    0.03363
  7 Pd    0.00624   -0.00148   -0.00484
  8 Pd   -0.02987    0.03780    0.01612
  9 Pd   -0.02073   -0.00660    0.01440
 10 Pd   -0.02669    0.01300   -0.03255
 11 Au   -0.00918    0.03587   -0.01975
 12 Pd    0.02041   -0.00871    0.02080
 13 Pd   -0.01893   -0.00218    0.00771
 14 Pd    0.01330   -0.02922    0.01578
 15 Pd    0.02650   -0.00570    0.00839
 16 Pd    0.00660    0.00349   -0.02134
 17 Au   -0.00426   -0.00777   -0.01007
 18 Pd   -0.02726   -0.00615   -0.00416
 19 Pd   -0.00542   -0.00322   -0.02623
 20 Pd    0.00008   -0.00823    0.00327
 21 Pd    0.00221    0.00663    0.00475
 22 Au    0.00766   -0.00830   -0.04302
 23 Pd    0.00835    0.00167   -0.03073
 24 Pd   -0.02258    0.00178   -0.00179
 25 Pd   -0.00174   -0.00575    0.03329
 26 Pd    0.02708   -0.01641   -0.00293
 27 Pd    0.01156    0.01059   -0.00280
 28 Pd   -0.02187   -0.01006    0.03882
 29 Pd   -0.00066    0.02426   -0.01487
 30 Pd    0.00588    0.00564   -0.01791
 31 Pd    0.02085   -0.01667    0.04511
 32 Au   -0.01565   -0.00887    0.04138
 33 Pd    0.04358    0.00258   -0.01978
 34 Pd   -0.02718    0.00682    0.00992
 35 Au   -0.03970    0.01902   -0.00736
 36 Pd   -0.00028    0.00519   -0.04476
 37 Pd   -0.00482   -0.01092    0.00455
 38 Au   -0.01643    0.01385    0.03023

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.352854   -0.009796   10.106143    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.172154    2.160693   10.152700    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551368    4.056761   10.894973    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804769    1.848364   10.924984    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.247729    3.656881   11.518120    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452095    1.462228   11.602301    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950758    3.304252   12.548144    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149212    1.111387   12.559980    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692887    2.941202   13.335929    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.873586    0.736261   13.360028    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381297    2.579066   14.112505    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.594726    0.377608   14.136969    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077777    2.162834   14.987497    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282344    0.013241   14.984529    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783730    1.821654   15.805007    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590925    4.033435   15.785206    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495960    1.451503   16.614905    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.308870    3.640327   16.574674    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.236123    1.110514   17.487521    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005352    3.278106   17.537243    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913061    0.732847   18.251838    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701109    2.907460   18.234415    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.506476    0.406299   19.174858    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380504    2.590461   19.028743    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888540    4.373164   10.142796    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.699249    6.581763   10.119199    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.344501    6.259934   10.851402    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.029962    5.839151   11.641093    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741257    5.511436   12.549206    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477725    5.126090   13.326324    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174153    4.767984   14.114407    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667728    6.594005   14.992006    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.863744    4.389681   15.012068    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378309    6.228090   15.792812    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092265    5.866553   16.607792    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.802540    5.502252   17.636667    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.503204    5.097644   18.251624    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.153237    4.752344   18.997950    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.891715    6.995800   19.073046    ( 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 04:46:41  -112.922046  -2.94
iter:   2 04:47:27  -116.842790  -2.51  -2.52
iter:   3 04:48:10  -112.767656  -2.95  -1.92
iter:   4 04:48:53  -112.712380  -3.85  -2.87
iter:   5 04:49:40  -112.711116c -4.71  -3.39
iter:   6 04:50:22  -112.710393c -5.16  -3.45
iter:   7 04:51:09  -112.710135c -5.06  -3.58
iter:   8 04:51:49  -112.709910c -5.62  -3.73
iter:   9 04:52:36  -112.709710c -6.11  -3.91
iter:  10 04:53:24  -112.709562c -5.83  -3.99
iter:  11 04:54:05  -112.709515c -6.40  -4.08c
iter:  12 04:54:53  -112.709339c -6.50  -4.12c
iter:  13 04:55:34  -112.709316c -6.90  -4.36c
iter:  14 04:56:20  -112.709247c -6.93  -4.42c
iter:  15 04:57:07  -112.709272c -7.38  -4.63c
iter:  16 04:57:48  -112.709284c -7.47c -4.67c

Converged after 16 iterations.

Dipole moment: (-0.302134, -1.711721, 0.207168) |e|*Ang

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

Kinetic:       -194.139352
Potential:      +26.959425
External:        +0.000000
XC:             +58.306273
Entropy (-ST):   -2.160166
Local:           -2.755548
--------------------------
Free energy:   -113.789367
Extrapolated:  -112.709284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45645    1.41379
  0   291     -0.42309    1.26678
  0   292     -0.39886    1.15108
  0   293     -0.36967    1.00630

  1   290     -0.42429    1.27233
  1   291     -0.39048    1.10989
  1   292     -0.37095    1.01268
  1   293     -0.35405    0.92831


Fermi level: -0.36841

No gap

Forces in eV/Ang:
  0 Au    0.00191   -0.00708   -0.02103
  1 Pd    0.00838   -0.00116   -0.01016
  2 Pd   -0.00097   -0.00595    0.01628
  3 Pd   -0.00383    0.00235    0.02616
  4 Au    0.02181    0.00685    0.00834
  5 Pd    0.00923    0.00166    0.00083
  6 Pd    0.00417   -0.01310   -0.00755
  7 Pd    0.01740   -0.00841   -0.00476
  8 Pd   -0.01482    0.01787    0.00941
  9 Pd   -0.00617   -0.00408    0.01677
 10 Pd    0.00862    0.01457   -0.00103
 11 Au   -0.00460    0.01128   -0.01568
 12 Pd   -0.00769   -0.02609   -0.00395
 13 Pd    0.00104    0.00229   -0.00006
 14 Pd    0.00486   -0.00570    0.01235
 15 Pd    0.00308   -0.00168   -0.01209
 16 Pd    0.00064    0.01697   -0.02608
 17 Au    0.00755   -0.00426   -0.00639
 18 Pd   -0.01196   -0.00196    0.00316
 19 Pd   -0.01350   -0.02676   -0.00064
 20 Pd   -0.00811    0.00712    0.00227
 21 Pd   -0.01216    0.01484    0.00184
 22 Au    0.00491    0.00115   -0.03430
 23 Pd    0.00212    0.00879   -0.00935
 24 Pd   -0.00413   -0.00893    0.01656
 25 Pd    0.00634   -0.00082    0.02763
 26 Pd    0.00865   -0.00818   -0.00167
 27 Pd    0.01955    0.00842    0.00191
 28 Pd   -0.00649   -0.00430    0.02171
 29 Pd   -0.00507    0.00980   -0.00345
 30 Pd    0.00275    0.01070   -0.00276
 31 Pd    0.00806   -0.00411    0.00615
 32 Au   -0.00718   -0.00319    0.00283
 33 Pd    0.00575   -0.00067   -0.03364
 34 Pd   -0.01533    0.00391    0.01564
 35 Au   -0.01109    0.00193    0.00278
 36 Pd   -0.02215    0.00455   -0.02438
 37 Pd   -0.00005   -0.01207    0.00684
 38 Au    0.00860    0.00362    0.02651

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.254    15.254   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     75.421    75.421   1.4% ||
Hamiltonian:                                11.173     0.069   0.0% |
 Atomic:                                     1.291     0.384   0.0% |
  XC Correction:                             0.907     0.907   0.0% |
 Calculate atomic Hamiltonians:              5.471     5.471   0.1% |
 Communicate:                                0.134     0.134   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.041     0.041   0.0% |
 XC 3D grid:                                 4.167     4.167   0.1% |
LCAO initialization:                        48.500     0.347   0.0% |
 LCAO eigensolver:                           4.547     0.002   0.0% |
  Calculate projections:                     0.028     0.028   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.121     0.121   0.0% |
  Orbital Layouts:                           0.346     0.346   0.0% |
  Potential matrix:                          3.999     3.999   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              42.569    42.569   0.8% |
 Set positions (LCAO WFS):                   1.037     0.253   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.502     0.502   0.0% |
  ST tci:                                    0.216     0.216   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.389     0.389   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                5339.258   214.649   3.9% |-|
 Davidson:                                4443.153   860.804  15.6% |-----|
  Apply H:                                 437.271   427.422   7.7% |--|
   HMM T:                                    9.849     9.849   0.2% |
  Subspace diag:                           782.984     0.035   0.0% |
   calc_h_matrix:                          580.275   136.513   2.5% ||
    Apply H:                               443.762   433.534   7.9% |--|
     HMM T:                                 10.228    10.228   0.2% |
   diagonalize:                             15.195    15.195   0.3% |
   rotate_psi:                             187.478   187.478   3.4% ||
  calc. matrices:                         1693.639   815.434  14.8% |-----|
   Apply H:                                878.204   858.484  15.5% |-----|
    HMM T:                                  19.721    19.721   0.4% |
  diagonalize:                             343.470   343.470   6.2% |-|
  rotate_psi:                              324.985   324.985   5.9% |-|
 Density:                                  411.552     0.006   0.0% |
  Atomic density matrices:                   1.110     1.110   0.0% |
  Mix:                                     163.113   163.113   3.0% ||
  Multipole moments:                         0.090     0.090   0.0% |
  Pseudo density:                          247.234   247.228   4.5% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              253.806     1.616   0.0% |
  Atomic:                                   32.192    11.176   0.2% |
   XC Correction:                           21.015    21.015   0.4% |
  Calculate atomic Hamiltonians:           122.466   122.466   2.2% ||
  Communicate:                               3.168     3.168   0.1% |
  Poisson:                                   0.843     0.843   0.0% |
  XC 3D grid:                               93.522    93.522   1.7% ||
 Orthonormalize:                            16.097     0.002   0.0% |
  calc_s_matrix:                             2.874     2.874   0.1% |
  inverse-cholesky:                          0.217     0.217   0.0% |
  projections:                               8.788     8.788   0.2% |
  rotate_psi_s:                              4.216     4.216   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      31.003    31.003   0.6% |
-------------------------------------------------------------------
Total:                                              5521.025 100.0%

Memory usage: 967.81 MiB
Date: Mon Mar 27 04:58:01 2023
