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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 06:22:29 2023
Arch:   x86_64
Pid:    87220
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8007837.612181

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.18 MiB
  Calculator: 471.47 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 06:24:21  -146.701391
iter:   2 06:25:03  -137.673754  -1.27  -1.20
iter:   3 06:25:43  -131.788718  -1.66  -1.26
iter:   4 06:26:25  -131.063678  -0.59  -1.30
iter:   5 06:27:06  -123.901859  -1.22  -1.55
iter:   6 06:27:47  -117.164077  -2.00  -1.70
iter:   7 06:28:28  -114.709714  -2.34  -1.83
iter:   8 06:29:09  -113.812805  -2.22  -1.90
iter:   9 06:29:51  -113.655109  -2.49  -1.97
iter:  10 06:30:32  -113.229497  -2.58  -2.04
iter:  11 06:31:13  -113.032349  -2.97  -2.13
iter:  12 06:31:54  -112.848502  -2.95  -2.20
iter:  13 06:32:36  -112.784541c -3.08  -2.34
iter:  14 06:33:17  -112.741305c -3.27  -2.42
iter:  15 06:33:58  -112.713038c -3.97  -2.56
iter:  16 06:34:39  -112.706226c -3.77  -2.64
iter:  17 06:35:20  -112.706709c -3.71  -2.72
iter:  18 06:36:03  -112.691934c -4.45  -2.79
iter:  19 06:36:46  -112.684852c -4.62  -2.90
iter:  20 06:37:27  -112.685669c -4.58  -3.02
iter:  21 06:38:09  -112.686004c -4.81  -3.09
iter:  22 06:38:50  -112.684346c -5.41  -3.15
iter:  23 06:39:30  -112.685495c -5.44  -3.23
iter:  24 06:40:14  -112.684627c -5.20  -3.26
iter:  25 06:40:56  -112.683637c -5.35  -3.36
iter:  26 06:41:37  -112.682669c -5.71  -3.51
iter:  27 06:42:20  -112.682874c -6.11  -3.63
iter:  28 06:43:02  -112.682327c -5.93  -3.65
iter:  29 06:43:47  -112.682299c -5.87  -3.82
iter:  30 06:44:31  -112.682129c -6.29  -3.81
iter:  31 06:45:12  -112.681983c -6.76  -4.00c
iter:  32 06:45:57  -112.681867c -6.96  -4.12c
iter:  33 06:46:38  -112.681959c -7.35  -4.18c
iter:  34 06:47:19  -112.681852c -7.07  -4.20c
iter:  35 06:48:05  -112.681826c -7.28  -4.27c
iter:  36 06:48:46  -112.681916c -7.25  -4.29c
iter:  37 06:49:27  -112.681830c -7.53c -4.19c

Converged after 37 iterations.

Dipole moment: (0.073639, 0.663054, -0.123159) |e|*Ang

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

Kinetic:       -189.918563
Potential:      +20.129948
External:        +0.000000
XC:             +61.263964
Entropy (-ST):   -2.272063
Local:           -3.021148
--------------------------
Free energy:   -113.817861
Extrapolated:  -112.681830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.39764    1.43414
  0   293     -0.38089    1.36377
  0   294     -0.34684    1.20791
  0   295     -0.33272    1.13946

  1   292     -0.38222    1.36952
  1   293     -0.36725    1.30318
  1   294     -0.33337    1.14268
  1   295     -0.31174    1.03545


Fermi level: -0.30464

No gap

Forces in eV/Ang:
  0 Pd    0.21007    0.01674    0.45927
  1 Pd    0.11259    0.09973    0.41192
  2 Au    0.11517   -0.03465   -0.42068
  3 Pd   -0.16927    0.10675    0.01756
  4 Pd    0.21883    0.08931   -0.16769
  5 Au    0.02501   -0.18812   -0.55937
  6 Pd   -0.12375    0.05380   -0.04290
  7 Pd   -0.06260    0.12564    0.06067
  8 Pd   -0.08801    0.02199    0.13822
  9 Pd    0.05686    0.08790   -0.07612
 10 Pd    0.12173    0.07864    0.26439
 11 Pd    0.07775   -0.18421    0.10326
 12 Pd   -0.26222    0.14803   -0.15435
 13 Pd   -0.18240    0.04987   -0.03266
 14 Au    0.11683    0.17959    0.02936
 15 Pd    0.23594   -0.11078   -0.09299
 16 Pd    0.18952   -0.01076   -0.00453
 17 Pd    0.00478   -0.13280   -0.12141
 18 Pd   -0.07060    0.29265    0.25559
 19 Pd   -0.05351   -0.09895    0.27501
 20 Pd    0.15278    0.07485    0.23542
 21 Pd    0.11987   -0.13136    0.07918
 22 Pd   -0.02817    0.16457   -0.13598
 23 Pd   -0.03120   -0.09132   -0.23812
 24 Pd   -0.24145   -0.09932    0.22117
 25 Au    0.02425    0.05481   -0.45910
 26 Pd    0.09574    0.00117    0.06223
 27 Pd   -0.10210   -0.24402   -0.15183
 28 Pd   -0.27750   -0.06422    0.16691
 29 Pd    0.24020   -0.01646    0.12414
 30 Pd    0.02697    0.05374    0.03407
 31 Au   -0.07060   -0.06290   -0.24872
 32 Pd   -0.26116   -0.07524   -0.29179
 33 Pd    0.22155   -0.15155    0.04172
 34 Pd   -0.00935    0.08207   -0.11698
 35 Au    0.00630   -0.02994    0.79935
 36 Pd   -0.01605   -0.06184   -0.03608
 37 Au   -0.07344   -0.00699    0.03362
 38 Pd   -0.24524    0.01473   -0.44566

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300654    0.001674   10.114941    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085739    2.208185   10.110206    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.598916    4.026589   10.846171    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775640    1.842518   10.889995    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.301530    3.672617   11.690695    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.487316    1.446662   11.651527    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959521    3.302697   12.522399    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170804    1.111670   12.532756    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681182    2.933148   13.359736    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900837    0.741527   13.338302    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394404    2.572444   14.191578    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595174    0.347947   14.175465    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048257    2.213015   14.968930    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261408    0.004987   14.981098    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.804250    1.849802   15.806526    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610994    4.018977   15.794291    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503767    1.464398   16.622361    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280125    3.650406   16.610673    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170003    1.128371   17.467598    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966545    3.287422   17.469540    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910429    0.740222   18.284807    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701970    2.917813   18.269182    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584582    0.382826   19.066891    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379112    2.555448   19.056677    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.845167    4.386491   10.091131    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666569    6.600116   10.023104    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.391805    6.228382   10.894462    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.064270    5.837495   11.692281    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.738978    5.489107   12.543380    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508836    5.127514   13.358328    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179760    4.768165   14.168546    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.657084    6.588344   14.959492    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.843196    4.388899   14.955185    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.404386    6.213110   15.807762    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.073544    5.870104   16.611116    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.767358    5.492535   17.521974    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483210    5.122976   18.257657    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.169719    4.762092   19.083851    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.947372    6.962476   19.035924    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 06:50:33  -115.404686  -1.56
iter:   2 06:51:15  -113.701721  -2.10  -2.03
iter:   3 06:51:57  -116.488977  -2.38  -2.25
iter:   4 06:52:38  -113.105539  -2.78  -1.94
iter:   5 06:53:21  -113.020308  -3.50  -2.51
iter:   6 06:54:03  -112.989732c -3.43  -2.64
iter:   7 06:54:45  -112.945848c -3.86  -2.67
iter:   8 06:55:28  -112.936320c -3.85  -2.87
iter:   9 06:56:12  -112.935202c -4.51  -3.05
iter:  10 06:56:55  -112.930825c -4.50  -3.11
iter:  11 06:57:37  -112.930699c -4.76  -3.28
iter:  12 06:58:21  -112.931233c -5.23  -3.39
iter:  13 06:59:02  -112.930191c -5.25  -3.47
iter:  14 06:59:46  -112.930810c -5.32  -3.69
iter:  15 07:00:28  -112.930144c -5.72  -3.69
iter:  16 07:01:12  -112.930045c -6.09  -3.86
iter:  17 07:01:54  -112.929972c -6.33  -3.97
iter:  18 07:02:37  -112.929906c -6.47  -4.06c
iter:  19 07:03:19  -112.929845c -6.67  -4.16c
iter:  20 07:04:03  -112.929874c -6.86  -4.22c
iter:  21 07:04:46  -112.929843c -7.25  -4.24c
iter:  22 07:05:28  -112.929917c -7.21  -4.32c
iter:  23 07:06:11  -112.929914c -7.19  -4.36c
iter:  24 07:06:53  -112.929942c -7.28  -4.39c
iter:  25 07:07:37  -112.929944c -7.47c -4.59c

Converged after 25 iterations.

Dipole moment: (-0.293930, 0.480444, -0.097202) |e|*Ang

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

Kinetic:       -196.447563
Potential:      +25.754506
External:        +0.000000
XC:             +61.920665
Entropy (-ST):   -2.263422
Local:           -3.025841
--------------------------
Free energy:   -114.061655
Extrapolated:  -112.929944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.40344    1.40627
  0   293     -0.38992    1.34830
  0   294     -0.35520    1.18766
  0   295     -0.34482    1.13713

  1   292     -0.39257    1.35990
  1   293     -0.37683    1.28957
  1   294     -0.34392    1.13273
  1   295     -0.31719    0.99987


Fermi level: -0.31721

No gap

Forces in eV/Ang:
  0 Pd    0.18461   -0.02983    0.24146
  1 Pd    0.03717    0.07008    0.19749
  2 Au    0.03327    0.03958   -0.12535
  3 Pd   -0.00435    0.06554    0.05490
  4 Pd   -0.04755    0.00784   -0.08582
  5 Au   -0.07722    0.06075   -0.17702
  6 Pd   -0.05036   -0.01477    0.07219
  7 Pd   -0.05256   -0.01539    0.11318
  8 Pd    0.12936    0.00207   -0.11218
  9 Pd   -0.00990   -0.01596   -0.07497
 10 Pd   -0.06443   -0.03367   -0.14086
 11 Pd    0.05413    0.03595   -0.05126
 12 Pd    0.00289   -0.02186    0.00830
 13 Pd   -0.04195    0.04700   -0.00864
 14 Au   -0.06346   -0.01962    0.08873
 15 Pd   -0.03859    0.08609    0.03718
 16 Pd    0.03528   -0.03888   -0.04631
 17 Pd    0.09237    0.03015    0.02078
 18 Pd    0.19216    0.02110    0.06043
 19 Pd    0.01789   -0.02053    0.11913
 20 Pd    0.03731   -0.04339    0.01199
 21 Pd    0.06486   -0.04211    0.02610
 22 Pd   -0.05528    0.03401   -0.07493
 23 Pd   -0.02509    0.02653   -0.09740
 24 Pd   -0.06983   -0.00930    0.12585
 25 Au    0.08503   -0.10504   -0.13455
 26 Pd   -0.03856    0.01461    0.03265
 27 Pd   -0.10122   -0.05182   -0.06582
 28 Pd    0.00805    0.00701   -0.13444
 29 Pd    0.03869   -0.06927   -0.08992
 30 Pd    0.01347    0.02687   -0.01866
 31 Au   -0.06659    0.00687    0.18153
 32 Pd   -0.06580    0.02024    0.12809
 33 Pd   -0.00349    0.01121    0.05034
 34 Pd    0.11025   -0.06055   -0.06271
 35 Au    0.06050   -0.03412    0.22744
 36 Pd    0.02743   -0.03276   -0.04773
 37 Au   -0.09937    0.00552   -0.04696
 38 Pd   -0.24539    0.03568   -0.22897

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.329084   -0.001636   10.156802    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093245    2.219483   10.145363    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605998    4.030665   10.819821    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.770807    1.853426   10.897311    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.301124    3.675861   11.675703    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.478286    1.449500   11.615195    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950082    3.302213   12.530347    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162639    1.112927   12.548459    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695143    2.933965   13.349197    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901038    0.741757   13.326989    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389425    2.570222   14.180648    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603919    0.347778   14.171666    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.041974    2.214029   14.966057    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.251535    0.012133   14.979189    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.799268    1.851897   15.818375    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.612143    4.026945   15.796588    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512986    1.459259   16.616450    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291808    3.650814   16.610197    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192266    1.138428   17.481638    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.967427    3.282345   17.491420    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918971    0.736688   18.292273    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713125    2.909213   18.274455    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576949    0.391254   19.054067    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375180    2.556455   19.038452    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.830308    4.382810   10.112488    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.677827    6.588358    9.994629    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.389405    6.230240   10.900125    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.049013    5.824825   11.680196    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.732953    5.488357   12.530783    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.519766    5.118427   13.350219    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.182129    4.772890   14.167074    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.646959    6.587611   14.975911    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.828342    4.389526   14.963824    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.409564    6.210673   15.815120    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.087106    5.864605   16.600303    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.775090    5.487506   17.570698    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486236    5.117309   18.250769    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.155421    4.762605   19.078826    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.910444    6.967315   18.995971    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:08:40  -113.859283  -1.97
iter:   2 07:09:23  -113.661035  -2.35  -2.26
iter:   3 07:10:07  -113.210615  -3.01  -2.35
iter:   4 07:10:50  -113.316741  -3.33  -2.52
iter:   5 07:11:32  -113.035651c -3.83  -2.43
iter:   6 07:12:16  -113.027664c -4.08  -2.97
iter:   7 07:12:58  -113.025310c -4.19  -3.07
iter:   8 07:13:43  -113.023205c -4.56  -3.21
iter:   9 07:14:25  -113.022704c -4.97  -3.33
iter:  10 07:15:08  -113.024324c -4.94  -3.45
iter:  11 07:15:51  -113.022902c -5.28  -3.41
iter:  12 07:16:35  -113.022240c -5.47  -3.54
iter:  13 07:17:17  -113.021968c -5.73  -3.76
iter:  14 07:17:59  -113.021878c -5.85  -3.88
iter:  15 07:18:40  -113.021623c -6.00  -3.98
iter:  16 07:19:22  -113.021646c -6.25  -4.07c
iter:  17 07:20:06  -113.021633c -6.68  -4.11c
iter:  18 07:20:48  -113.021604c -6.79  -4.08c
iter:  19 07:21:30  -113.021607c -6.81  -4.20c
iter:  20 07:22:12  -113.021627c -6.87  -4.33c
iter:  21 07:22:55  -113.021611c -7.32  -4.45c
iter:  22 07:23:38  -113.021655c -7.32  -4.48c
iter:  23 07:24:20  -113.021643c -7.29  -4.55c
iter:  24 07:25:02  -113.021670c -7.69c -4.62c

Converged after 24 iterations.

Dipole moment: (-1.189829, 0.078681, -0.047478) |e|*Ang

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

Kinetic:       -196.171602
Potential:      +25.405666
External:        +0.000000
XC:             +61.863020
Entropy (-ST):   -2.249848
Local:           -2.993830
--------------------------
Free energy:   -114.146594
Extrapolated:  -113.021670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41288    1.40683
  0   293     -0.39897    1.34716
  0   294     -0.36355    1.18304
  0   295     -0.35194    1.12640

  1   292     -0.40059    1.35428
  1   293     -0.38396    1.27956
  1   294     -0.35151    1.12427
  1   295     -0.32153    0.97503


Fermi level: -0.32652

No gap

Forces in eV/Ang:
  0 Pd    0.10368   -0.01448    0.08781
  1 Pd   -0.00546   -0.01728    0.07258
  2 Au   -0.00489    0.02290   -0.07190
  3 Pd    0.01909    0.01740    0.02429
  4 Pd   -0.09346   -0.03334   -0.04071
  5 Au   -0.03202    0.04352   -0.06922
  6 Pd    0.01927    0.00526    0.17332
  7 Pd   -0.02116   -0.05384    0.07264
  8 Pd    0.02584    0.02918   -0.01230
  9 Pd   -0.03045   -0.04452    0.04708
 10 Pd   -0.05234    0.01262   -0.09679
 11 Pd   -0.04492    0.07208   -0.05243
 12 Pd    0.04548   -0.04783    0.04940
 13 Pd    0.06022   -0.01120   -0.01189
 14 Au   -0.01853   -0.02726   -0.05460
 15 Pd   -0.05823    0.01500   -0.01043
 16 Pd    0.01542    0.00796   -0.06653
 17 Pd    0.04046    0.00631   -0.05880
 18 Pd    0.12368   -0.03392   -0.00685
 19 Pd    0.05486    0.03024    0.08173
 20 Pd   -0.00203   -0.05094    0.02664
 21 Pd    0.01372    0.00830    0.00309
 22 Pd   -0.04758   -0.02757   -0.03698
 23 Pd   -0.01029    0.03813   -0.03927
 24 Pd    0.01964    0.00288    0.03288
 25 Au    0.11139   -0.03999   -0.02857
 26 Pd   -0.03630    0.04153   -0.01651
 27 Pd   -0.08367    0.03877    0.01843
 28 Pd    0.06434    0.03077   -0.00468
 29 Pd   -0.06497    0.02913   -0.02214
 30 Pd   -0.03464   -0.00519   -0.02383
 31 Au   -0.02056   -0.04491    0.03334
 32 Pd    0.08307    0.00260    0.07795
 33 Pd   -0.02519    0.02152   -0.05896
 34 Pd    0.07352   -0.04304   -0.03983
 35 Au    0.02058   -0.03172    0.08701
 36 Pd    0.02052   -0.01213   -0.00769
 37 Au   -0.05963    0.01962   -0.03133
 38 Pd   -0.16730    0.03642   -0.07291

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.358032   -0.004770   10.191747    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096725    2.222321   10.174917    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.609452    4.035091   10.793367    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769521    1.861510   10.903862    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.289953    3.673243   11.661731    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.470572    1.454380   11.583577    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947855    3.303629   12.558928    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155603    1.107015   12.565979    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702744    2.939020   13.345608    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897307    0.736346   13.329029    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381470    2.572507   14.165902    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601320    0.355998   14.163847    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.042831    2.209274   14.970300    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254531    0.013692   14.976223    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.796389    1.851119   15.814697    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607138    4.030436   15.794454    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521379    1.458489   16.604157    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302184    3.649976   16.599299    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217963    1.141115   17.489318    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975310    3.283699   17.515653    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923929    0.728773   18.302424    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.720927    2.905503   18.277956    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566584    0.392455   19.041895    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371761    2.561281   19.022521    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.824491    4.380488   10.128309    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.699136    6.578899    9.973455    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.384428    6.237240   10.900531    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.029365    5.822661   11.676491    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736551    5.491835   12.528043    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517268    5.119398   13.345788    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178091    4.774564   14.163421    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.639204    6.579591   14.983172    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.831896    4.389044   14.974487    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.410808    6.210867   15.809364    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102976    5.857302   16.588690    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.781059    5.480453   17.612934    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.490198    5.112546   18.246626    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.140193    4.765673   19.072764    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.868278    6.974793   18.964170    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:26:07  -113.243998  -2.13
iter:   2 07:26:49  -115.571225  -2.61  -2.59
iter:   3 07:27:32  -113.134802  -2.94  -2.04
iter:   4 07:28:13  -113.086525  -3.67  -2.79
iter:   5 07:28:57  -113.076217c -4.20  -2.98
iter:   6 07:29:38  -113.074790c -4.41  -3.11
iter:   7 07:30:21  -113.071959c -4.49  -3.18
iter:   8 07:31:03  -113.072178c -4.74  -3.39
iter:   9 07:31:45  -113.071807c -5.09  -3.51
iter:  10 07:32:28  -113.071403c -5.37  -3.58
iter:  11 07:33:09  -113.070726c -5.32  -3.62
iter:  12 07:33:52  -113.070468c -5.80  -3.86
iter:  13 07:34:33  -113.070425c -5.94  -3.96
iter:  14 07:35:16  -113.070265c -6.18  -4.05c
iter:  15 07:35:58  -113.070255c -6.36  -4.19c
iter:  16 07:36:39  -113.070284c -6.70  -4.25c
iter:  17 07:37:22  -113.070323c -6.89  -4.31c
iter:  18 07:38:04  -113.070343c -7.15  -4.33c
iter:  19 07:38:46  -113.070385c -7.11  -4.42c
iter:  20 07:39:28  -113.070397c -7.30  -4.52c
iter:  21 07:40:10  -113.070393c -7.57c -4.57c

Converged after 21 iterations.

Dipole moment: (-2.143203, -0.278031, -0.004017) |e|*Ang

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

Kinetic:       -195.809285
Potential:      +25.021825
External:        +0.000000
XC:             +61.803833
Entropy (-ST):   -2.234653
Local:           -2.969440
--------------------------
Free energy:   -114.187720
Extrapolated:  -113.070393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42514    1.41322
  0   293     -0.41093    1.35262
  0   294     -0.37426    1.18300
  0   295     -0.35992    1.11290

  1   292     -0.40930    1.34545
  1   293     -0.39477    1.27996
  1   294     -0.35954    1.11102
  1   295     -0.32996    0.96359


Fermi level: -0.33724

No gap

Forces in eV/Ang:
  0 Pd    0.02802   -0.01208   -0.02374
  1 Pd   -0.00323   -0.03904    0.03166
  2 Au   -0.02263   -0.01312   -0.01892
  3 Pd    0.00314    0.00704    0.02137
  4 Pd   -0.04679   -0.02393    0.00377
  5 Au    0.00926    0.01688   -0.00235
  6 Pd    0.00767    0.02460    0.06567
  7 Pd    0.01396   -0.01911    0.01317
  8 Pd   -0.01911    0.02246   -0.03535
  9 Pd   -0.03402   -0.01102    0.02476
 10 Pd   -0.00019    0.01244   -0.05134
 11 Pd   -0.02080    0.04608   -0.04384
 12 Pd    0.03058   -0.02020    0.08355
 13 Pd    0.01666   -0.03561    0.00588
 14 Au   -0.01716   -0.03954    0.01746
 15 Pd   -0.01436   -0.02011    0.02309
 16 Pd    0.00871    0.00412   -0.02589
 17 Pd    0.00771   -0.00383   -0.04697
 18 Pd    0.02908   -0.03997   -0.02257
 19 Pd    0.05333    0.01718    0.03205
 20 Pd   -0.01404   -0.02481   -0.01994
 21 Pd   -0.02448   -0.00618   -0.03177
 22 Pd   -0.04651   -0.03097   -0.04693
 23 Pd    0.00531    0.01564   -0.02386
 24 Pd    0.03385    0.00799    0.02856
 25 Au    0.07488    0.02285    0.02319
 26 Pd   -0.00379    0.02595   -0.03759
 27 Pd   -0.02460    0.02005    0.05496
 28 Pd    0.02848   -0.00108   -0.01820
 29 Pd   -0.04959    0.03794   -0.02813
 30 Pd   -0.02182   -0.00016   -0.02123
 31 Au    0.03219   -0.01399    0.05665
 32 Pd    0.06538   -0.00564    0.07240
 33 Pd   -0.01738    0.02563   -0.05541
 34 Pd    0.00244   -0.01075   -0.03425
 35 Au   -0.01522    0.02311    0.00513
 36 Pd    0.00050    0.00030   -0.01393
 37 Au   -0.01555    0.00469   -0.02473
 38 Pd   -0.03744    0.03356    0.03891

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.370681   -0.007198   10.200824    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098064    2.219022   10.189559    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.608180    4.034408   10.781715    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768587    1.865379   10.908671    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282392    3.670176   11.657549    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.469646    1.457039   11.571718    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947151    3.307369   12.573795    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155143    1.103926   12.572730    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702474    2.943169   13.339910    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892293    0.734192   13.331490    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379972    2.574762   14.156362    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599072    0.362976   14.156585    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045468    2.206342   14.981384    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.255777    0.010051   14.976128    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.793616    1.846620   15.817379    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605312    4.028637   15.796905    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525740    1.458422   16.597777    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306234    3.648779   16.590346    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.228439    1.138366   17.490041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983817    3.285427   17.527642    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924373    0.723929   18.303367    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.720621    2.902699   18.275180    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557603    0.389942   19.031630    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371341    2.564020   19.013717    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.825630    4.380378   10.137901    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.714338    6.579340    9.968120    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383142    6.242236   10.896328    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020535    5.822854   11.681457    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739408    5.492051   12.524748    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512064    5.123832   13.341024    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174692    4.775482   14.159895    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.640834    6.575819   14.992450    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.839006    4.387936   14.985721    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.410084    6.213487   15.801622    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.107507    5.854319   16.580464    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.780871    5.481599   17.629272    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491228    5.110925   18.243242    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.133639    4.766917   19.068003    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.850921    6.981195   18.957945    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:41:14  -113.144988  -2.65
iter:   2 07:41:55  -113.106616  -3.41  -2.80
iter:   3 07:42:39  -113.109280c -3.96  -3.04
iter:   4 07:43:20  -113.113372c -4.24  -2.97
iter:   5 07:44:03  -113.087457c -4.67  -2.95
iter:   6 07:44:47  -113.086510c -4.88  -3.33
iter:   7 07:45:28  -113.086340c -4.95  -3.45
iter:   8 07:46:11  -113.086430c -5.37  -3.62
iter:   9 07:46:51  -113.086333c -5.59  -3.72
iter:  10 07:47:36  -113.087103c -5.63  -3.81
iter:  11 07:48:18  -113.086083c -5.89  -3.62
iter:  12 07:48:59  -113.085764c -6.10  -3.83
iter:  13 07:49:41  -113.085639c -6.55  -4.10c
iter:  14 07:50:22  -113.085567c -6.57  -4.17c
iter:  15 07:51:06  -113.085542c -6.62  -4.35c
iter:  16 07:51:48  -113.085558c -6.95  -4.42c
iter:  17 07:52:29  -113.085542c -7.25  -4.33c
iter:  18 07:53:12  -113.085562c -7.49c -4.51c

Converged after 18 iterations.

Dipole moment: (-2.710393, -0.336301, 0.003534) |e|*Ang

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

Kinetic:       -194.692729
Potential:      +24.018355
External:        +0.000000
XC:             +61.663688
Entropy (-ST):   -2.228682
Local:           -2.960535
--------------------------
Free energy:   -114.199903
Extrapolated:  -113.085562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42826    1.41900
  0   293     -0.41298    1.35406
  0   294     -0.37541    1.18026
  0   295     -0.36065    1.10801

  1   292     -0.41007    1.34128
  1   293     -0.39641    1.27960
  1   294     -0.35989    1.10428
  1   295     -0.33142    0.96233


Fermi level: -0.33896

No gap

Forces in eV/Ang:
  0 Pd    0.01078   -0.01678   -0.00950
  1 Pd    0.00132   -0.01819    0.03378
  2 Au   -0.00502   -0.00201    0.00627
  3 Pd    0.00201    0.00981    0.02789
  4 Pd   -0.02030   -0.00021    0.01581
  5 Au    0.02567   -0.00914    0.01708
  6 Pd   -0.01011    0.01373    0.04314
  7 Pd    0.01777   -0.00926    0.01827
  8 Pd   -0.02125    0.01147   -0.00069
  9 Pd   -0.02309    0.00749    0.02877
 10 Pd    0.00779    0.00914   -0.02515
 11 Pd   -0.01760    0.03838   -0.03366
 12 Pd    0.01467   -0.01163    0.04083
 13 Pd    0.02121   -0.02333   -0.00370
 14 Au    0.01153   -0.01328   -0.01491
 15 Pd    0.00485   -0.02689    0.00208
 16 Pd    0.00825    0.00226   -0.02668
 17 Pd    0.00142    0.00461   -0.02292
 18 Pd   -0.02022   -0.01782   -0.00310
 19 Pd    0.00933    0.01773    0.02625
 20 Pd   -0.01814   -0.01544   -0.00252
 21 Pd   -0.00838    0.00016   -0.02472
 22 Pd   -0.01783   -0.02742   -0.05090
 23 Pd    0.00208    0.00257   -0.03816
 24 Pd    0.01609    0.01582    0.03637
 25 Au    0.01976    0.01839    0.03547
 26 Pd    0.01201    0.00793   -0.01694
 27 Pd    0.00553    0.01733    0.03029
 28 Pd    0.01691    0.00702    0.01505
 29 Pd   -0.03257    0.02369   -0.03002
 30 Pd   -0.01374   -0.00582   -0.01133
 31 Au    0.01229   -0.02776    0.00849
 32 Pd    0.04215   -0.01186    0.03859
 33 Pd    0.00435   -0.00954   -0.04741
 34 Pd   -0.01964   -0.00097    0.00674
 35 Au   -0.02735    0.02878   -0.00551
 36 Pd   -0.00842   -0.00566   -0.02974
 37 Au    0.00916    0.00227   -0.03865
 38 Pd   -0.01227    0.01907    0.02743

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.382039   -0.009379   10.208976    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099267    2.216060   10.202707    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.607037    4.033795   10.771251    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.767748    1.868854   10.912990    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275602    3.667421   11.653792    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.468815    1.459427   11.561069    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946520    3.310727   12.587146    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154729    1.101152   12.578793    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702232    2.946894   13.334793    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887790    0.732259   13.333701    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378626    2.576787   14.147794    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597053    0.369243   14.150063    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047835    2.203710   14.991337    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.256897    0.006781   14.976042    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791126    1.842580   15.819788    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603672    4.027022   15.799105    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.529656    1.458362   16.592048    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309872    3.647705   16.582306    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.237846    1.135896   17.490691    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991457    3.286980   17.538408    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924772    0.719578   18.304215    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.720346    2.900181   18.272686    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549537    0.387685   19.022411    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370963    2.566480   19.005810    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.826653    4.380280   10.146515    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.727991    6.579736    9.963329    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.381987    6.246722   10.892554    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012605    5.823027   11.685916    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741974    5.492245   12.521790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.507390    5.127814   13.336745    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.171641    4.776307   14.156728    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.642298    6.572433   15.000782    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.845391    4.386941   14.995810    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.409435    6.215839   15.794670    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.111576    5.851641   16.573078    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.780702    5.482629   17.643945    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.492153    5.109469   18.240202    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.127753    4.768035   19.063728    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.835334    6.986944   18.952355    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:54:15  -113.134531  -2.75
iter:   2 07:54:59  -113.224906  -3.46  -2.87
iter:   3 07:55:41  -113.172970c -3.74  -2.63
iter:   4 07:56:25  -113.095498c -4.29  -2.73
iter:   5 07:57:06  -113.092085c -4.82  -3.24
iter:   6 07:57:49  -113.091209c -5.01  -3.36
iter:   7 07:58:32  -113.090853c -5.03  -3.48
iter:   8 07:59:12  -113.090934c -5.46  -3.66
iter:   9 07:59:57  -113.091119c -5.63  -3.76
iter:  10 08:00:37  -113.090812c -5.76  -3.74
iter:  11 08:01:21  -113.090367c -6.05  -3.85
iter:  12 08:02:03  -113.090303c -6.32  -4.06c
iter:  13 08:02:45  -113.090174c -6.61  -4.15c
iter:  14 08:03:29  -113.090137c -6.62  -4.27c
iter:  15 08:04:05  -113.090125c -6.84  -4.44c
iter:  16 08:04:43  -113.090173c -7.03  -4.51c
iter:  17 08:05:25  -113.090166c -7.51c -4.47c

Converged after 17 iterations.

Dipole moment: (-3.192325, -0.383045, 0.010503) |e|*Ang

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

Kinetic:       -194.074018
Potential:      +23.486504
External:        +0.000000
XC:             +61.560044
Entropy (-ST):   -2.222730
Local:           -2.951330
--------------------------
Free energy:   -114.201531
Extrapolated:  -113.090166

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43278    1.42547
  0   293     -0.41577    1.35335
  0   294     -0.37781    1.17760
  0   295     -0.36282    1.10414

  1   292     -0.41214    1.33737
  1   293     -0.39922    1.27895
  1   294     -0.36193    1.09976
  1   295     -0.33403    0.96063


Fermi level: -0.34191

No gap

Forces in eV/Ang:
  0 Pd   -0.01819   -0.02193   -0.01870
  1 Pd    0.00538    0.00033    0.01213
  2 Au    0.01436    0.00240    0.01533
  3 Pd    0.00518    0.00253    0.01905
  4 Pd    0.01122    0.02434    0.02217
  5 Au    0.04046   -0.03315    0.02683
  6 Pd   -0.02381   -0.00009    0.00030
  7 Pd    0.01961    0.00607    0.01002
  8 Pd   -0.02461   -0.00203    0.03636
  9 Pd   -0.00815    0.03146    0.02568
 10 Pd    0.01808    0.00245    0.00896
 11 Pd   -0.01035    0.02422   -0.01569
 12 Pd   -0.00135    0.00093   -0.00659
 13 Pd    0.02207   -0.01132   -0.01168
 14 Au    0.03650    0.01008   -0.03968
 15 Pd    0.02549   -0.03339   -0.02139
 16 Pd    0.00393   -0.00110   -0.01755
 17 Pd   -0.00981    0.01311    0.01124
 18 Pd   -0.07312    0.00300    0.01480
 19 Pd   -0.03229    0.01099    0.01153
 20 Pd   -0.02534    0.00335    0.01252
 21 Pd   -0.00125    0.01051   -0.00975
 22 Pd    0.01571   -0.01906   -0.03569
 23 Pd   -0.00261   -0.01192   -0.03390
 24 Pd    0.00041    0.01983    0.01990
 25 Au   -0.03007    0.01265    0.03375
 26 Pd    0.03012   -0.01504   -0.00816
 27 Pd    0.04104    0.01377   -0.00123
 28 Pd   -0.00303    0.01147    0.04740
 29 Pd   -0.00910    0.00672   -0.02184
 30 Pd   -0.00466   -0.00911    0.00107
 31 Au   -0.00458   -0.03903   -0.03661
 32 Pd    0.01434   -0.01596   -0.00262
 33 Pd    0.02208   -0.03948   -0.03365
 34 Pd   -0.04380    0.01216    0.05150
 35 Au   -0.03606    0.03336   -0.01252
 36 Pd   -0.02209   -0.00662   -0.03256
 37 Au    0.03360    0.00103   -0.04234
 38 Pd    0.02766    0.00377    0.03352

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.377609   -0.010897   10.203622    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099135    2.215792   10.200101    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.607735    4.033818   10.775794    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768724    1.868101   10.913867    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277000    3.669470   11.657109    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.472571    1.456798   11.567243    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945071    3.310331   12.584769    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156958    1.101843   12.578024    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699993    2.946164   13.337834    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887436    0.735033   13.335723    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380362    2.576531   14.149191    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596295    0.370851   14.149336    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048232    2.203841   14.990463    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.258890    0.005790   14.975380    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.794077    1.843169   15.816655    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605537    4.024457   15.797662    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.528756    1.458345   16.591712    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308224    3.649221   16.584630    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229988    1.135327   17.490706    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988103    3.287958   17.536550    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921983    0.720378   18.303909    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.719441    2.901723   18.271577    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551932    0.385749   19.021083    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371072    2.565317   19.005077    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.827632    4.382301   10.146139    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.723458    6.581214    9.968850    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.384563    6.244828   10.891885    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.017851    5.824894   11.686236    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742082    5.493098   12.525492    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506427    5.128138   13.335126    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.171607    4.775287   14.157112    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.642547    6.570123   14.997628    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.846677    4.385921   14.995201    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.410604    6.212909   15.792549    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.106822    5.853015   16.578654    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.777382    5.485831   17.637433    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.490101    5.109469   18.238059    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.131933    4.767880   19.060798    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.841689    6.986457   18.958552    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:06:25  -113.134255  -3.40
iter:   2 08:07:05  -113.534134  -3.45  -2.90
iter:   3 08:07:46  -113.120104  -3.72  -2.37
iter:   4 08:08:27  -113.095312  -4.61  -2.96
iter:   5 08:09:07  -113.092890c -5.40  -3.40
iter:   6 08:09:47  -113.092669c -5.76  -3.65
iter:   7 08:10:27  -113.092495c -5.71  -3.73
iter:   8 08:11:08  -113.092476c -6.03  -3.95
iter:   9 08:11:48  -113.092535c -6.34  -4.07c
iter:  10 08:12:27  -113.092506c -6.53  -4.11c
iter:  11 08:13:08  -113.092499c -6.79  -4.18c
iter:  12 08:13:47  -113.092499c -7.13  -4.38c
iter:  13 08:14:27  -113.092518c -7.21  -4.43c
iter:  14 08:15:09  -113.092509c -7.26  -4.60c
iter:  15 08:15:47  -113.092526c -7.64c -4.73c

Converged after 15 iterations.

Dipole moment: (-2.976749, -0.259275, -0.004386) |e|*Ang

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

Kinetic:       -193.964997
Potential:      +23.422056
External:        +0.000000
XC:             +61.530937
Entropy (-ST):   -2.225541
Local:           -2.967752
--------------------------
Free energy:   -114.205297
Extrapolated:  -113.092526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43058    1.42354
  0   293     -0.41368    1.35178
  0   294     -0.37604    1.17741
  0   295     -0.36163    1.10682

  1   292     -0.41022    1.33652
  1   293     -0.39748    1.27888
  1   294     -0.36035    1.10049
  1   295     -0.33328    0.96550


Fermi level: -0.34018

No gap

Forces in eV/Ang:
  0 Pd    0.00170   -0.01542   -0.00128
  1 Pd    0.00422    0.00271    0.02215
  2 Au    0.01047   -0.00690    0.00581
  3 Pd    0.01062    0.00543    0.01923
  4 Pd    0.01015    0.01198    0.00769
  5 Au    0.02130   -0.00530    0.01073
  6 Pd   -0.01207    0.00892    0.01103
  7 Pd    0.00687    0.00145    0.00126
  8 Pd   -0.00623    0.00760    0.01228
  9 Pd   -0.00073    0.01485    0.01217
 10 Pd    0.01159    0.00288    0.00705
 11 Pd    0.00607    0.00405   -0.01161
 12 Pd   -0.00374    0.00072    0.01595
 13 Pd   -0.00244   -0.00902    0.00746
 14 Au    0.00700   -0.00718    0.00250
 15 Pd    0.01798   -0.01728   -0.02102
 16 Pd    0.00704   -0.00625   -0.02741
 17 Pd   -0.00217   -0.00464   -0.01129
 18 Pd   -0.02804    0.00163   -0.00526
 19 Pd   -0.00523   -0.00911    0.00435
 20 Pd   -0.01155    0.00541   -0.00466
 21 Pd   -0.00907    0.00548   -0.00911
 22 Pd    0.00234   -0.00490   -0.02863
 23 Pd   -0.00899   -0.00201   -0.02297
 24 Pd    0.00373    0.00575    0.02358
 25 Au   -0.01247    0.00596    0.02650
 26 Pd    0.01440   -0.00226   -0.01147
 27 Pd    0.01609    0.00499    0.00707
 28 Pd   -0.00524   -0.00368    0.02847
 29 Pd   -0.00004    0.00473   -0.01007
 30 Pd    0.00539    0.00582    0.00508
 31 Au    0.00322   -0.00979   -0.00419
 32 Pd   -0.01223   -0.00530    0.01256
 33 Pd    0.00260   -0.01400   -0.03356
 34 Pd   -0.01101    0.00708   -0.00014
 35 Au   -0.01853    0.00729   -0.00403
 36 Pd   -0.01306   -0.00510   -0.01987
 37 Au    0.00677   -0.00026   -0.01329
 38 Pd   -0.00119    0.01369    0.02391

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.984    21.984   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     99.284    99.284   1.5% ||
Hamiltonian:                                15.254     0.099   0.0% |
 Atomic:                                     2.164     1.145   0.0% |
  XC Correction:                             1.020     1.020   0.0% |
 Calculate atomic Hamiltonians:              8.183     8.183   0.1% |
 Communicate:                                0.080     0.080   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 4.670     4.670   0.1% |
LCAO initialization:                        62.130     0.381   0.0% |
 LCAO eigensolver:                           5.141     0.002   0.0% |
  Calculate projections:                     0.025     0.025   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.847     0.847   0.0% |
  Orbital Layouts:                           0.310     0.310   0.0% |
  Potential matrix:                          3.897     3.897   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              55.429    55.429   0.8% |
 Set positions (LCAO WFS):                   1.180     0.369   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.528     0.528   0.0% |
  ST tci:                                    0.219     0.219   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.423     0.423   0.0% |
Redistribute:                                0.531     0.531   0.0% |
SCF-cycle:                                6577.847   282.662   4.1% |-|
 Davidson:                                5413.093  1028.102  15.1% |-----|
  Apply H:                                 575.937   563.529   8.3% |--|
   HMM T:                                   12.408    12.408   0.2% |
  Subspace diag:                           932.736     0.044   0.0% |
   calc_h_matrix:                          697.791   133.757   2.0% ||
    Apply H:                               564.034   551.522   8.1% |--|
     HMM T:                                 12.512    12.512   0.2% |
   diagonalize:                             21.482    21.482   0.3% |
   rotate_psi:                             213.418   213.418   3.1% ||
  calc. matrices:                         1988.166   838.000  12.3% |----|
   Apply H:                               1150.166  1125.052  16.5% |------|
    HMM T:                                  25.114    25.114   0.4% |
  diagonalize:                             459.049   459.049   6.7% |--|
  rotate_psi:                              429.103   429.103   6.3% |--|
 Density:                                  539.469     0.009   0.0% |
  Atomic density matrices:                   1.627     1.627   0.0% |
  Mix:                                     224.667   224.667   3.3% ||
  Multipole moments:                         0.112     0.112   0.0% |
  Pseudo density:                          313.054   313.045   4.6% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              322.315     2.366   0.0% |
  Atomic:                                   42.989    21.029   0.3% |
   XC Correction:                           21.960    21.960   0.3% |
  Calculate atomic Hamiltonians:           172.753   172.753   2.5% ||
  Communicate:                               1.205     1.205   0.0% |
  Poisson:                                   1.214     1.214   0.0% |
  XC 3D grid:                              101.788   101.788   1.5% ||
 Orthonormalize:                            20.308     0.004   0.0% |
  calc_s_matrix:                             3.020     3.020   0.0% |
  inverse-cholesky:                          0.484     0.484   0.0% |
  projections:                              11.788    11.788   0.2% |
  rotate_psi_s:                              5.011     5.011   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.300    34.300   0.5% |
-------------------------------------------------------------------
Total:                                              6811.756 100.0%

Memory usage: 931.23 MiB
Date: Mon Mar 27 08:16:01 2023
