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

User:   lacmarco@node029.cluster
Date:   Fri Mar 24 20:48:29 2023
Arch:   x86_64
Pid:    64191
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 172.50 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     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 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     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 Au     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 Pd     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 Au     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 Au     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 Pd    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 Pd    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 Au     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)

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 20:50:42  -142.210272
iter:   2 20:51:19  -133.546815  -1.27  -1.20
iter:   3 20:52:07  -136.488948  -1.55  -1.26
iter:   4 20:53:02  -134.575825  -1.27  -1.25
iter:   5 20:53:50  -122.055768  -0.70  -1.29
iter:   6 20:54:30  -117.420429  -1.44  -1.61
iter:   7 20:55:11  -112.246115  -1.85  -1.76
iter:   8 20:55:52  -110.501112  -2.06  -1.81
iter:   9 20:57:04  -109.917183  -2.20  -1.91
iter:  10 20:58:07  -110.254602  -2.51  -2.03
iter:  11 20:58:59  -109.542960  -2.94  -2.05
iter:  12 20:59:44  -109.456690  -3.35  -2.16
iter:  13 21:00:23  -109.283390c -2.96  -2.21
iter:  14 21:01:09  -109.204797c -3.12  -2.36
iter:  15 21:01:55  -109.185495c -3.58  -2.51
iter:  16 21:02:44  -109.240797c -3.56  -2.69
iter:  17 21:03:34  -109.179809c -3.80  -2.59
iter:  18 21:04:27  -109.136620c -3.88  -2.78
iter:  19 21:05:15  -109.136257c -4.54  -3.13
iter:  20 21:06:03  -109.134658c -4.95  -3.16
iter:  21 21:06:52  -109.134863c -4.76  -3.28
iter:  22 21:07:32  -109.134284c -5.33  -3.40
iter:  23 21:08:34  -109.135678c -5.38  -3.43
iter:  24 21:09:27  -109.133157c -5.55  -3.44
iter:  25 21:10:14  -109.133296c -5.75  -3.68
iter:  26 21:10:54  -109.133007c -5.93  -3.79
iter:  27 21:11:34  -109.132958c -6.48  -3.92
iter:  28 21:12:18  -109.132773c -6.31  -4.00
iter:  29 21:13:08  -109.133451c -6.53  -4.06c
iter:  30 21:13:55  -109.132828c -6.37  -3.91
iter:  31 21:14:33  -109.132965c -7.11  -4.29c
iter:  32 21:15:17  -109.132883c -7.28  -4.37c
iter:  33 21:16:06  -109.132918c -7.45c -4.40c

Converged after 33 iterations.

Dipole moment: (0.453239, -0.236341, -0.003213) |e|*Ang

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

Kinetic:       -182.753105
Potential:      +21.453843
External:        +0.000000
XC:             +55.920362
Entropy (-ST):   -2.110979
Local:           -2.698528
--------------------------
Free energy:   -110.188407
Extrapolated:  -109.132918

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55088    1.45677
  0   283     -0.51832    1.31892
  0   284     -0.49135    1.19313
  0   285     -0.45901    1.03385

  1   282     -0.52068    1.32949
  1   283     -0.50112    1.23968
  1   284     -0.48500    1.16238
  1   285     -0.45544    1.01605


Fermi level: -0.45223

No gap

Forces in eV/Ang:
  0 Pd    0.18203    0.07221    0.57689
  1 Au   -0.07154   -0.10285   -0.23442
  2 Pd    0.01090    0.06509    0.10717
  3 Pd    0.26588   -0.02444    0.01716
  4 Pd   -0.31817    0.07253   -0.20999
  5 Pd   -0.01845    0.06532   -0.29611
  6 Au    0.03464    0.14867    0.15278
  7 Pd   -0.26345   -0.18538    0.07845
  8 Pd    0.13678    0.11431   -0.01371
  9 Pd   -0.06297   -0.16062    0.06713
 10 Pd    0.17466    0.21652   -0.07069
 11 Au   -0.06649   -0.11129   -0.20970
 12 Pd   -0.02471   -0.08335    0.03868
 13 Pd    0.27239   -0.07182   -0.02826
 14 Pd   -0.38319    0.01246   -0.15233
 15 Pd    0.03625    0.10024   -0.56498
 16 Au    0.31340   -0.12143    0.12673
 17 Pd    0.29278   -0.11525   -0.25871
 18 Pd    0.15408    0.05036    0.16477
 19 Pd   -0.10047   -0.13672    0.15897
 20 Pd   -0.05866    0.08148   -0.10685
 21 Au   -0.32075   -0.17791    0.57953
 22 Pd    0.05932    0.02996   -0.08074
 23 Pd    0.06654   -0.08398   -0.17726
 24 Pd    0.09000    0.14580    0.11562
 25 Pd    0.03808   -0.21157    0.15764
 26 Pd   -0.13514   -0.02492   -0.06536
 27 Pd   -0.06389    0.02977   -0.37254
 28 Pd    0.11208    0.14181    0.03719
 29 Pd   -0.08910   -0.15892    0.02151
 30 Pd   -0.05795   -0.09469    0.09903
 31 Pd   -0.00659    0.11977   -0.23307
 32 Pd   -0.07047    0.02040   -0.10938
 33 Pd   -0.06536   -0.10987   -0.08121
 34 Pd    0.18830   -0.00009    0.13018
 35 Au   -0.26702    0.29352    0.31669
 36 Au   -0.05001    0.27145    0.43527
 37 Au    0.06759   -0.07520   -0.10539

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297850    0.007221   10.126703    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.067325    2.187926   10.045572    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588489    4.036563   10.898956    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.819155    1.829399   10.889955    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247830    3.670939   11.686465    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482970    1.472006   11.677853    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.975359    3.312185   12.541967    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150718    1.080568   12.534534    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703661    2.942380   13.344544    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888854    0.716676   13.352627    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399698    2.586232   14.158070    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.580751    0.355239   14.144169    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072008    2.189877   14.988232    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306886   -0.007182   14.981538    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.754248    1.833089   15.788356    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591024    4.040079   15.747092    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.516155    1.453331   16.635488    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308925    3.652161   16.596944    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192472    1.104142   17.458516    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.961848    3.283645   17.457936    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889285    0.740885   18.250579    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.657908    2.913157   18.319217    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593331    0.369365   19.072415    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388886    2.556182   19.062764    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878312    4.411003   10.080576    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667951    6.573477   10.084778    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368717    6.225774   10.881703    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.068091    5.864874   11.670210    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.777935    5.509709   12.530408    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.475905    5.113268   13.348065    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.171268    4.753322   14.175042    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663485    6.606612   14.961058    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.862264    4.398463   14.973426    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.375695    6.217279   15.795468    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093310    5.861888   16.635833    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.740026    5.524881   17.473709    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.479814    5.156305   18.304791    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.183822    4.755271   19.069950    ( 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 21:17:45  -115.596953  -1.51
iter:   2 21:18:37  -144.318098  -1.21  -1.82
iter:   3 21:19:22  -112.675084  -1.88  -1.47
iter:   4 21:20:13  -109.594683  -2.31  -2.00
iter:   5 21:21:00  -109.450564  -2.96  -2.45
iter:   6 21:21:44  -109.389347c -3.38  -2.56
iter:   7 21:22:25  -109.362589c -3.61  -2.72
iter:   8 21:23:19  -109.353822c -3.74  -2.85
iter:   9 21:24:06  -109.387174c -4.25  -2.97
iter:  10 21:24:53  -109.348268c -4.54  -2.82
iter:  11 21:25:31  -109.346724c -4.98  -3.09
iter:  12 21:26:01  -109.344078c -4.59  -3.15
iter:  13 21:26:39  -109.344254c -4.89  -3.31
iter:  14 21:27:11  -109.344081c -5.46  -3.46
iter:  15 21:27:49  -109.345206c -4.99  -3.52
iter:  16 21:28:38  -109.343678c -5.60  -3.60
iter:  17 21:29:15  -109.343436c -5.55  -3.54
iter:  18 21:29:55  -109.343479c -6.13  -3.93
iter:  19 21:30:31  -109.343396c -6.39  -4.01c
iter:  20 21:31:12  -109.343281c -6.49  -4.10c
iter:  21 21:31:53  -109.343311c -6.69  -4.24c
iter:  22 21:32:31  -109.343134c -6.80  -4.32c
iter:  23 21:33:09  -109.343337c -7.20  -4.31c
iter:  24 21:33:50  -109.343278c -7.25  -4.39c
iter:  25 21:34:39  -109.343262c -7.26  -4.57c
iter:  26 21:35:24  -109.343304c -7.62c -4.74c

Converged after 26 iterations.

Dipole moment: (0.068478, -0.435246, 0.017762) |e|*Ang

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

Kinetic:       -191.971159
Potential:      +29.550287
External:        +0.000000
XC:             +56.824015
Entropy (-ST):   -2.102930
Local:           -2.694983
--------------------------
Free energy:   -110.394769
Extrapolated:  -109.343304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55668    1.44032
  0   283     -0.52346    1.29725
  0   284     -0.50466    1.20936
  0   285     -0.46842    1.03131

  1   282     -0.53145    1.33323
  1   283     -0.51496    1.25804
  1   284     -0.49233    1.14974
  1   285     -0.46049    0.99167


Fermi level: -0.46216

No gap

Forces in eV/Ang:
  0 Pd    0.12863    0.04502    0.26543
  1 Au    0.07597   -0.01066    0.04273
  2 Pd   -0.02848    0.02005    0.00513
  3 Pd    0.03658    0.01236    0.05261
  4 Pd   -0.04196    0.00448   -0.17263
  5 Pd   -0.04372    0.04939   -0.15877
  6 Au   -0.09333   -0.05686   -0.09953
  7 Pd   -0.04869    0.08806    0.05086
  8 Pd    0.02038   -0.06448   -0.04870
  9 Pd   -0.03377    0.03323   -0.07309
 10 Pd    0.04390   -0.06787   -0.06307
 11 Au    0.10048    0.02940   -0.02169
 12 Pd   -0.02248   -0.04692   -0.05658
 13 Pd   -0.01937   -0.04983   -0.02581
 14 Pd    0.04088    0.07095   -0.00414
 15 Pd   -0.07901   -0.01343    0.13432
 16 Au   -0.07436    0.03465   -0.12574
 17 Pd    0.02316    0.03889   -0.02962
 18 Pd    0.13326    0.02495    0.12273
 19 Pd    0.02656   -0.01391    0.10944
 20 Pd   -0.02517   -0.04503   -0.06957
 21 Au   -0.05295    0.09842    0.11464
 22 Pd    0.03697   -0.03171   -0.05616
 23 Pd    0.02451    0.03484   -0.14190
 24 Pd    0.04517   -0.03273    0.10723
 25 Pd    0.07105   -0.02195    0.07795
 26 Pd   -0.07980   -0.01025   -0.08258
 27 Pd   -0.16293   -0.09858   -0.11550
 28 Pd   -0.00215    0.01754    0.01455
 29 Pd    0.03820    0.01470   -0.06752
 30 Pd    0.01721    0.06605   -0.05049
 31 Pd   -0.02268   -0.02556    0.02980
 32 Pd    0.00032    0.04460    0.09850
 33 Pd   -0.00440   -0.01203    0.00358
 34 Pd    0.08353   -0.01211    0.04975
 35 Au    0.04482   -0.04032    0.16733
 36 Au   -0.15082   -0.01269    0.10028
 37 Au    0.00198   -0.06264   -0.08475

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315900    0.013701   10.167793    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074569    2.184755   10.045938    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585470    4.040077   10.901583    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.828375    1.830332   10.896245    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.237002    3.672831   11.662894    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477664    1.478849   11.654210    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.965445    3.308580   12.533605    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140172    1.087007   12.541794    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708581    2.937255   13.338763    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883826    0.717375   13.345626    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.408006    2.582674   14.149573    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.590867    0.356446   14.137708    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068989    2.182969   14.982559    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.309892   -0.014199   14.978074    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.751566    1.841366   15.784979    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582763    4.040470   15.751527    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.513711    1.454939   16.623658    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317139    3.654367   16.588649    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210514    1.107930   17.475569    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962940    3.279459   17.473372    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885313    0.737337   18.240657    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.645785    2.920914   18.343270    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598653    0.366344   19.064510    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392933    2.558527   19.043301    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885149    4.410077   10.094933    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676729    6.566951   10.096620    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.357095    6.224137   10.871098    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.048409    5.854271   11.650011    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.779831    5.514404   12.532767    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478533    5.111901   13.340825    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172112    4.758999   14.171211    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660789    6.606002   14.959986    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860956    4.403906   14.982500    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373948    6.213819   15.794323    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.106370    5.860514   16.643956    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.740008    5.525915   17.498715    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.461769    5.160048   18.324464    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.185336    4.746738   19.058335    ( 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 21:36:24  -111.365741  -2.15
iter:   2 21:36:59  -126.555532  -1.62  -2.05
iter:   3 21:37:41  -110.787144  -2.18  -1.64
iter:   4 21:38:17  -109.496921  -2.76  -2.22
iter:   5 21:38:54  -109.426047  -3.40  -2.74
iter:   6 21:39:25  -109.414300c -4.00  -2.90
iter:   7 21:40:02  -109.412303c -4.54  -3.08
iter:   8 21:40:41  -109.404891c -4.42  -3.08
iter:   9 21:41:22  -109.404389c -5.01  -3.31
iter:  10 21:41:59  -109.402789c -5.31  -3.40
iter:  11 21:42:40  -109.402653c -5.14  -3.54
iter:  12 21:43:16  -109.403253c -5.62  -3.70
iter:  13 21:43:59  -109.402440c -5.75  -3.78
iter:  14 21:44:35  -109.402190c -5.99  -3.62
iter:  15 21:45:16  -109.402022c -6.02  -3.96
iter:  16 21:45:53  -109.402084c -6.38  -4.13c
iter:  17 21:46:33  -109.402134c -6.75  -4.27c
iter:  18 21:47:10  -109.402059c -6.99  -4.31c
iter:  19 21:47:51  -109.402227c -7.03  -4.40c
iter:  20 21:48:27  -109.402078c -7.09  -4.36c
iter:  21 21:49:08  -109.402107c -7.58c -4.63c

Converged after 21 iterations.

Dipole moment: (-0.387879, -0.483888, 0.023923) |e|*Ang

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

Kinetic:       -192.947470
Potential:      +30.292751
External:        +0.000000
XC:             +56.988686
Entropy (-ST):   -2.092442
Local:           -2.689852
--------------------------
Free energy:   -110.448328
Extrapolated:  -109.402107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56191    1.43564
  0   283     -0.52817    1.28960
  0   284     -0.51195    1.21372
  0   285     -0.47407    1.02766

  1   282     -0.53868    1.33701
  1   283     -0.52176    1.26000
  1   284     -0.49713    1.14200
  1   285     -0.46419    0.97825


Fermi level: -0.46854

No gap

Forces in eV/Ang:
  0 Pd    0.10001    0.01043    0.07409
  1 Au    0.09019   -0.00712    0.03307
  2 Pd   -0.02836   -0.00320   -0.03303
  3 Pd   -0.02105    0.00614    0.00328
  4 Pd    0.00060   -0.01937   -0.11547
  5 Pd   -0.02456    0.00618   -0.07191
  6 Au   -0.03815    0.00308    0.01534
  7 Pd   -0.00996    0.05318    0.05390
  8 Pd   -0.02885   -0.01055    0.00894
  9 Pd    0.02827    0.04443    0.00035
 10 Pd   -0.02164    0.00112   -0.03913
 11 Au    0.01524    0.02386   -0.05191
 12 Pd    0.01072    0.00825   -0.00650
 13 Pd   -0.04908   -0.02554    0.01743
 14 Pd    0.05912    0.01918    0.00559
 15 Pd   -0.01795   -0.01179    0.11842
 16 Au   -0.03865    0.02794   -0.05703
 17 Pd   -0.04057    0.03198   -0.02822
 18 Pd   -0.00038    0.00319    0.03098
 19 Pd    0.04096   -0.00232    0.03311
 20 Pd    0.06038   -0.03756   -0.02266
 21 Au    0.01700    0.00602    0.05387
 22 Pd    0.00052   -0.02285   -0.07051
 23 Pd   -0.01852    0.02169   -0.11657
 24 Pd    0.03556   -0.04114    0.04957
 25 Pd    0.03283    0.03159    0.01552
 26 Pd   -0.01314    0.01874   -0.04814
 27 Pd   -0.12128   -0.07701   -0.01060
 28 Pd   -0.06846   -0.03681    0.04290
 29 Pd    0.04006    0.03005   -0.00467
 30 Pd    0.02393    0.02620   -0.06043
 31 Pd    0.00591   -0.03788    0.04720
 32 Pd   -0.00778   -0.01617    0.03420
 33 Pd    0.00605   -0.00359    0.01281
 34 Pd    0.03828    0.05103   -0.00992
 35 Au    0.01938   -0.03625    0.10845
 36 Au   -0.02504   -0.01281    0.04214
 37 Au   -0.05291   -0.02233   -0.04196

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.339674    0.018276   10.199513    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.090290    2.181373   10.048442    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580152    4.041469   10.898473    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.831177    1.831301   10.898952    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.229810    3.671235   11.634591    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471872    1.482779   11.631747    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.956695    3.309750   12.535276    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132060    1.095211   12.553591    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707217    2.935364   13.338198    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885964    0.722688   13.344300    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.409314    2.584376   14.139828    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595655    0.359255   14.124876    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069440    2.181089   14.980217    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306369   -0.021336   14.979406    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.755430    1.847164   15.782945    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577759    4.039945   15.764824    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.510632    1.458399   16.612434    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316853    3.658732   16.578403    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218007    1.110242   17.487859    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968559    3.276106   17.485422    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892935    0.731253   18.232636    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.640759    2.922136   18.366458    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.601132    0.362133   19.049846    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392077    2.561683   19.016513    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894042    4.405035   10.108727    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685164    6.567331   10.104730    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.349706    6.226293   10.859324    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022188    5.839076   11.637431    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.770926    5.511767   12.540773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484631    5.114302   13.338070    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175468    4.763787   14.161622    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660799    6.601258   14.964298    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.858449    4.403299   14.989446    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373561    6.210821   15.795006    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.118852    5.868182   16.646523    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.739821    5.524067   17.527658    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.451510    5.162504   18.342651    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.178238    4.739593   19.046736    ( 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 21:50:05  -109.980870  -2.26
iter:   2 21:50:43  -114.668470  -2.20  -2.32
iter:   3 21:51:24  -109.659314  -2.60  -1.90
iter:   4 21:52:02  -109.447421  -3.36  -2.56
iter:   5 21:52:43  -109.450454c -3.91  -3.06
iter:   6 21:53:20  -109.439029c -4.41  -3.00
iter:   7 21:54:02  -109.437736c -4.57  -3.22
iter:   8 21:54:38  -109.435501c -4.88  -3.33
iter:   9 21:55:20  -109.435035c -5.18  -3.51
iter:  10 21:55:56  -109.434750c -5.33  -3.65
iter:  11 21:56:38  -109.435903c -5.57  -3.63
iter:  12 21:57:15  -109.434814c -5.83  -3.74
iter:  13 21:57:55  -109.434820c -6.05  -3.85
iter:  14 21:58:25  -109.434822c -6.08  -4.01c
iter:  15 21:58:58  -109.434642c -6.43  -4.14c
iter:  16 21:59:30  -109.434735c -6.67  -4.20c
iter:  17 21:59:59  -109.434525c -6.85  -4.20c
iter:  18 22:00:40  -109.434690c -7.20  -4.27c
iter:  19 22:01:14  -109.434584c -7.15  -4.32c
iter:  20 22:02:05  -109.434637c -7.24  -4.41c
iter:  21 22:02:55  -109.434637c -7.27  -4.55c
iter:  22 22:03:35  -109.434684c -7.51c -4.65c

Converged after 22 iterations.

Dipole moment: (-0.307115, -0.348400, 0.009432) |e|*Ang

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

Kinetic:       -193.470605
Potential:      +30.703666
External:        +0.000000
XC:             +57.050396
Entropy (-ST):   -2.080577
Local:           -2.677852
--------------------------
Free energy:   -110.474973
Extrapolated:  -109.434684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56887    1.43554
  0   283     -0.53406    1.28462
  0   284     -0.51904    1.21421
  0   285     -0.48175    1.03112

  1   282     -0.54546    1.33609
  1   283     -0.52896    1.26101
  1   284     -0.50281    1.13557
  1   285     -0.46842    0.96450


Fermi level: -0.47552

No gap

Forces in eV/Ang:
  0 Pd    0.05226   -0.02236   -0.03546
  1 Au    0.06619    0.00355    0.01600
  2 Pd   -0.00487    0.00069   -0.01434
  3 Pd   -0.03475    0.00400   -0.01796
  4 Pd   -0.00138   -0.04357   -0.06058
  5 Pd    0.00791   -0.01301   -0.00713
  6 Au   -0.00798   -0.00895    0.03222
  7 Pd    0.01316   -0.01017    0.04360
  8 Pd   -0.00959    0.04846    0.02406
  9 Pd   -0.00198   -0.00214    0.03782
 10 Pd   -0.04489    0.03793   -0.02102
 11 Au   -0.01485    0.02341   -0.02047
 12 Pd    0.00042    0.00149    0.05136
 13 Pd   -0.02817    0.02194    0.01942
 14 Pd    0.03766   -0.02454    0.02489
 15 Pd   -0.00110    0.01315    0.05602
 16 Au   -0.02247    0.00206   -0.06022
 17 Pd   -0.00303    0.02533   -0.04383
 18 Pd   -0.01029   -0.01655   -0.02840
 19 Pd    0.01192    0.00831   -0.01786
 20 Pd    0.03053   -0.01924    0.00564
 21 Au    0.03064   -0.02149    0.00922
 22 Pd    0.00156   -0.01383   -0.03248
 23 Pd   -0.02770   -0.00385   -0.03151
 24 Pd    0.01032   -0.00757    0.00492
 25 Pd   -0.00249    0.02883    0.01768
 26 Pd    0.01057    0.00963   -0.03195
 27 Pd   -0.02032   -0.01079    0.00431
 28 Pd   -0.02966    0.00628    0.02491
 29 Pd   -0.00630    0.01103    0.00468
 30 Pd   -0.01562    0.00212   -0.01240
 31 Pd   -0.00863   -0.02437    0.03534
 32 Pd    0.00903   -0.01599    0.05187
 33 Pd    0.02786   -0.00242   -0.02872
 34 Pd    0.00708    0.01388   -0.02189
 35 Au   -0.00519   -0.00693    0.03728
 36 Au    0.01989   -0.00262    0.00569
 37 Au   -0.03328    0.00754   -0.01925

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.354475    0.017223   10.207858    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.103420    2.180542   10.050819    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577963    4.042414   10.896370    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.828725    1.832131   10.897970    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.226174    3.665403   11.616934    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470955    1.482873   11.622388    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.952495    3.308580   12.539128    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.130289    1.096186   12.563067    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706471    2.940961   13.340538    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885432    0.723411   13.348285    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404918    2.589710   14.133681    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595905    0.362989   14.118168    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069173    2.179867   14.985917    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302627   -0.020971   14.981815    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.760389    1.846226   15.785166    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575516    4.041795   15.774939    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.507120    1.459452   16.600593    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317882    3.663186   16.568827    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.220810    1.109094   17.489183    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971374    3.275738   17.487889    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898102    0.727014   18.230200    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.641717    2.920240   18.376746    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602654    0.359018   19.041142    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388799    2.562030   19.003656    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.898387    4.403021   10.114423    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687861    6.570118   10.110631    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.347809    6.227809   10.851007    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011100    5.832988   11.632097    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.765412    5.512845   12.546226    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.485325    5.115888   13.337202    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174132    4.765699   14.157520    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659292    6.597060   14.969481    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.858832    4.401749   14.998904    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.376883    6.209227   15.791039    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.124496    5.871551   16.645392    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.738670    5.523318   17.542683    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.449545    5.163590   18.350586    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.172518    4.737829   19.039968    ( 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 22:04:28  -109.485890  -2.81
iter:   2 22:05:00  -109.910018  -3.27  -2.87
iter:   3 22:05:31  -109.455030  -3.67  -2.38
iter:   4 22:06:02  -109.448400  -4.40  -3.16
iter:   5 22:06:32  -109.447411c -4.84  -3.36
iter:   6 22:07:04  -109.446524c -5.00  -3.45
iter:   7 22:07:39  -109.446116c -5.18  -3.57
iter:   8 22:08:14  -109.447299c -5.49  -3.71
iter:   9 22:08:50  -109.445760c -5.73  -3.70
iter:  10 22:09:28  -109.445859c -5.75  -3.76
iter:  11 22:10:04  -109.445882c -6.08  -4.06c
iter:  12 22:10:40  -109.445838c -6.43  -4.14c
iter:  13 22:11:17  -109.445766c -6.58  -4.22c
iter:  14 22:11:51  -109.445699c -6.75  -4.37c
iter:  15 22:12:29  -109.445799c -7.04  -4.50c
iter:  16 22:13:11  -109.445599c -7.24  -4.48c
iter:  17 22:13:40  -109.445707c -7.41c -4.47c

Converged after 17 iterations.

Dipole moment: (-0.060808, -0.377556, 0.013730) |e|*Ang

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

Kinetic:       -193.155506
Potential:      +30.396811
External:        +0.000000
XC:             +57.019925
Entropy (-ST):   -2.075007
Local:           -2.669435
--------------------------
Free energy:   -110.483211
Extrapolated:  -109.445707

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.57230    1.43922
  0   283     -0.53621    1.28287
  0   284     -0.52160    1.21436
  0   285     -0.48566    1.03802

  1   282     -0.54808    1.33652
  1   283     -0.53140    1.26060
  1   284     -0.50408    1.12944
  1   285     -0.46891    0.95435


Fermi level: -0.47805

No gap

Forces in eV/Ang:
  0 Pd    0.01712   -0.01585   -0.04273
  1 Au    0.02974    0.00056    0.00912
  2 Pd    0.00076    0.00237    0.00638
  3 Pd   -0.00306    0.00213    0.01131
  4 Pd    0.00759   -0.02607   -0.01864
  5 Pd    0.00419   -0.02029    0.01325
  6 Au    0.00629    0.00143    0.04387
  7 Pd    0.00574   -0.01486    0.00900
  8 Pd   -0.01676    0.03017    0.00734
  9 Pd    0.00625   -0.00336    0.03153
 10 Pd   -0.02423    0.03239   -0.01992
 11 Au   -0.02542    0.00740   -0.04008
 12 Pd    0.00337    0.00427    0.03405
 13 Pd   -0.01628    0.01258    0.00274
 14 Pd    0.00395   -0.02580    0.01676
 15 Pd    0.00948    0.01889    0.02900
 16 Au    0.01018    0.00977   -0.00946
 17 Pd   -0.00352   -0.00131   -0.00722
 18 Pd   -0.02121   -0.00246   -0.02542
 19 Pd   -0.00089    0.00029   -0.01013
 20 Pd    0.00754   -0.00552    0.01302
 21 Au    0.01300   -0.01774   -0.01252
 22 Pd    0.00692   -0.00639   -0.02309
 23 Pd   -0.00899   -0.01971   -0.01811
 24 Pd    0.00069    0.00718    0.00230
 25 Pd    0.00146    0.01145    0.02338
 26 Pd    0.01151    0.00507   -0.00248
 27 Pd    0.01994    0.00594    0.00547
 28 Pd   -0.01776    0.00016    0.01358
 29 Pd   -0.01069    0.01211   -0.01568
 30 Pd   -0.00236   -0.00321   -0.02272
 31 Pd   -0.00521   -0.00831    0.02144
 32 Pd   -0.00481   -0.01337    0.01615
 33 Pd    0.01283   -0.00036   -0.02046
 34 Pd   -0.01491    0.00171   -0.01390
 35 Au   -0.00372    0.00290    0.02199
 36 Au    0.01874    0.00408   -0.01494
 37 Au   -0.00810    0.00394   -0.01782

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.860    14.860   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     63.633    63.633   1.2% |
Hamiltonian:                                12.586     0.052   0.0% |
 Atomic:                                     3.762     3.057   0.1% |
  XC Correction:                             0.705     0.705   0.0% |
 Calculate atomic Hamiltonians:              4.261     4.261   0.1% |
 Communicate:                                0.941     0.941   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.038     0.038   0.0% |
 XC 3D grid:                                 3.532     3.532   0.1% |
LCAO initialization:                        71.442     0.343   0.0% |
 LCAO eigensolver:                           3.984     0.002   0.0% |
  Calculate projections:                     0.020     0.020   0.0% |
  DenseAtomicCorrection:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.219     0.219   0.0% |
  Potential matrix:                          3.683     3.683   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              66.105    66.105   1.3% ||
 Set positions (LCAO WFS):                   1.011     0.194   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.546     0.546   0.0% |
  ST tci:                                    0.209     0.209   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.650     0.650   0.0% |
Redistribute:                                0.484     0.484   0.0% |
SCF-cycle:                                4925.503   265.593   5.2% |-|
 Davidson:                                4011.580   746.140  14.6% |-----|
  Apply H:                                 423.684   414.605   8.1% |--|
   HMM T:                                    9.079     9.079   0.2% |
  Subspace diag:                           696.477     0.037   0.0% |
   calc_h_matrix:                          518.482   108.149   2.1% ||
    Apply H:                               410.332   400.573   7.8% |--|
     HMM T:                                  9.759     9.759   0.2% |
   diagonalize:                             20.371    20.371   0.4% |
   rotate_psi:                             157.588   157.588   3.1% ||
  calc. matrices:                         1548.449   712.556  13.9% |-----|
   Apply H:                                835.892   817.909  16.0% |-----|
    HMM T:                                  17.983    17.983   0.4% |
  diagonalize:                             285.261   285.261   5.6% |-|
  rotate_psi:                              311.569   311.569   6.1% |-|
 Density:                                  387.944     0.006   0.0% |
  Atomic density matrices:                   1.139     1.139   0.0% |
  Mix:                                     152.924   152.924   3.0% ||
  Multipole moments:                         0.101     0.101   0.0% |
  Pseudo density:                          233.774   233.767   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              245.001     1.479   0.0% |
  Atomic:                                   39.036    20.378   0.4% |
   XC Correction:                           18.658    18.658   0.4% |
  Calculate atomic Hamiltonians:           112.290   112.290   2.2% ||
  Communicate:                               1.976     1.976   0.0% |
  Poisson:                                   0.868     0.868   0.0% |
  XC 3D grid:                               89.353    89.353   1.7% ||
 Orthonormalize:                            15.385     0.003   0.0% |
  calc_s_matrix:                             2.755     2.755   0.1% |
  inverse-cholesky:                          0.232     0.232   0.0% |
  projections:                               8.281     8.281   0.2% |
  rotate_psi_s:                              4.114     4.114   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      31.390    31.390   0.6% |
-------------------------------------------------------------------
Total:                                              5120.550 100.0%

Memory usage: 894.67 MiB
Date: Fri Mar 24 22:13:50 2023
