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

User:   lacmarco@node424.cluster
Date:   Mon Mar 27 03:05:10 2023
Arch:   x86_64
Pid:    39169
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: 174.20 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                         
              Pd             Pd    Au          
              Au      Au     Au                
        Pd             Pd             Au       
                PPd             Pd             
           Pd             Pd                   
                   PPd    Pd                   
              Pd    Pd       Pd    Pd          
              Pd      Pd     Pd                
        Au             Pd             Pd       
                PPd             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 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 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 Au     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 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 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 Au     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 Au     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 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 Au     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 03:07:16  -141.519839
iter:   2 03:08:07  -137.241482  -1.26  -1.20
iter:   3 03:08:58  -136.461808  -1.59  -1.24
iter:   4 03:09:49  -129.473616  -1.43  -1.25
iter:   5 03:10:41  -121.157000  -0.79  -1.31
iter:   6 03:11:32  -116.730978  -1.27  -1.56
iter:   7 03:12:24  -112.670185  -1.91  -1.76
iter:   8 03:13:15  -110.614677  -2.16  -1.81
iter:   9 03:14:07  -109.702955  -2.14  -1.92
iter:  10 03:14:58  -109.849696  -2.26  -2.03
iter:  11 03:15:49  -109.351672  -3.09  -2.11
iter:  12 03:16:41  -109.212567  -3.49  -2.14
iter:  13 03:17:33  -109.048350  -2.95  -2.20
iter:  14 03:18:24  -108.945446c -2.73  -2.36
iter:  15 03:19:16  -108.932928c -3.68  -2.57
iter:  16 03:20:08  -109.000002c -3.81  -2.66
iter:  17 03:20:59  -108.903368c -3.83  -2.53
iter:  18 03:21:51  -108.889432c -3.73  -2.87
iter:  19 03:22:43  -108.890387c -4.56  -3.15
iter:  20 03:23:34  -108.891470c -5.05  -3.24
iter:  21 03:24:26  -108.891682c -4.96  -3.29
iter:  22 03:25:17  -108.891987c -5.45  -3.43
iter:  23 03:26:09  -108.889476c -5.37  -3.53
iter:  24 03:27:00  -108.890760c -6.13  -3.64
iter:  25 03:27:52  -108.889344c -5.91  -3.75
iter:  26 03:28:43  -108.889568c -6.49  -3.89
iter:  27 03:29:34  -108.889469c -6.58  -3.98
iter:  28 03:30:25  -108.889765c -6.74  -4.02c
iter:  29 03:31:17  -108.890052c -6.66  -4.08c
iter:  30 03:32:08  -108.889340c -6.47  -4.12c
iter:  31 03:32:59  -108.890019c -6.76  -3.97
iter:  32 03:33:50  -108.889793c -7.00  -4.34c
iter:  33 03:34:42  -108.889831c -7.24  -4.53c
iter:  34 03:35:33  -108.889744c -7.66c -4.63c

Converged after 34 iterations.

Dipole moment: (-0.218117, 0.375384, -0.132881) |e|*Ang

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

Kinetic:       -181.867126
Potential:      +21.139587
External:        +0.000000
XC:             +55.574348
Entropy (-ST):   -2.088294
Local:           -2.692405
--------------------------
Free energy:   -109.933891
Extrapolated:  -108.889744

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52629    1.47527
  0   283     -0.49210    1.33274
  0   284     -0.48505    1.30104
  0   285     -0.42510    1.01088

  1   282     -0.49721    1.35524
  1   283     -0.46126    1.18937
  1   284     -0.44184    1.09433
  1   285     -0.41122    0.94157


Fermi level: -0.42292

No gap

Forces in eV/Ang:
  0 Pd    0.26253    0.09565    0.64706
  1 Pd    0.08338   -0.00247    0.44720
  2 Pd   -0.01702    0.03434    0.10662
  3 Pd    0.03089    0.16770   -0.00943
  4 Pd   -0.04354   -0.01551   -0.19312
  5 Pd    0.00001    0.01671   -0.20615
  6 Pd   -0.12187    0.18429   -0.08775
  7 Pd   -0.25678    0.04190   -0.17387
  8 Pd    0.15986    0.07494   -0.01917
  9 Au    0.08729    0.07734   -0.20764
 10 Pd    0.03191   -0.01000    0.06992
 11 Pd    0.25224    0.01523   -0.09223
 12 Pd   -0.25305    0.15869   -0.22243
 13 Pd   -0.17321    0.03213   -0.03795
 14 Pd    0.15312    0.30145   -0.06850
 15 Pd    0.01069   -0.49585   -0.30784
 16 Pd    0.24548    0.13826   -0.16434
 17 Pd    0.03454   -0.43297   -0.22381
 18 Pd   -0.18553    0.07167    0.19458
 19 Au    0.05090   -0.20215    0.55895
 20 Pd   -0.13247    0.21839    0.13153
 21 Pd    0.08579   -0.13431    0.01769
 22 Au    0.26736    0.53271    0.44769
 23 Pd   -0.08149   -0.10055   -0.29539
 24 Pd   -0.03182   -0.02359    0.29357
 25 Pd   -0.09899   -0.06387   -0.00377
 26 Pd    0.05338   -0.04057   -0.04032
 27 Pd   -0.11451   -0.08063   -0.23012
 28 Pd   -0.17610   -0.23289   -0.14783
 29 Pd    0.16448   -0.33948   -0.21524
 30 Pd    0.09691   -0.06454   -0.19348
 31 Au   -0.26622    0.07133   -0.12966
 32 Pd   -0.14628   -0.10118   -0.40333
 33 Au    0.24683   -0.00808   -0.44557
 34 Pd    0.31583    0.20937   -0.00305
 35 Au   -0.16419    0.16280    0.59104
 36 Au   -0.35362   -0.13824    0.65638
 37 Au   -0.01619   -0.10762    0.04924

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305900    0.009565   10.133720    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082817    2.197964   10.113734    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585697    4.033488   10.898901    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795656    1.848613   10.887296    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275294    3.662135   11.688152    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484817    1.467145   11.686849    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959708    3.315746   12.517914    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151386    1.103295   12.509302    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705970    2.938443   13.343997    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903880    0.740472   13.325150    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385423    2.563581   14.172131    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612623    0.367891   14.155916    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049175    2.214081   14.962121    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262326    0.003213   14.980569    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807879    1.861988   15.796739    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588468    3.980470   15.772805    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509363    1.479300   16.606380    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283102    3.620389   16.600433    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.158511    1.106273   17.461497    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976986    3.277102   17.497935    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881904    0.754577   18.274417    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698562    2.917517   18.263034    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.614135    0.419640   19.125258    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374082    2.554525   19.050950    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866130    4.394064   10.098371    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.654245    6.588247   10.068637    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.387569    6.224209   10.884207    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.063028    5.853835   11.684452    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749117    5.472240   12.511906    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.501263    5.095212   13.324390    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186754    4.756337   14.145792    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.637522    6.601767   14.971398    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.854684    4.386305   14.944032    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.406915    6.227458   15.759032    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.106062    5.882834   16.622509    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.750309    5.511808   17.501143    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.449453    5.115336   18.326902    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.175444    4.752029   19.085413    ( 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 03:36:58  -134.925072  -1.17
iter:   2 03:37:56  -222.080603  -0.46  -1.48
iter:   3 03:38:55  -120.473057  -1.27  -1.18
iter:   4 03:39:54  -110.882025  -1.82  -1.79
iter:   5 03:40:53  -109.620457  -2.35  -2.14
iter:   6 03:41:52  -109.459890  -2.96  -2.30
iter:   7 03:42:50  -109.463431c -3.08  -2.38
iter:   8 03:43:47  -109.261679c -3.80  -2.40
iter:   9 03:44:47  -109.211251c -3.28  -2.62
iter:  10 03:45:45  -109.206585c -3.97  -2.86
iter:  11 03:46:44  -109.200969c -4.57  -2.94
iter:  12 03:47:41  -109.201885c -4.32  -3.02
iter:  13 03:48:40  -109.209153c -4.59  -3.14
iter:  14 03:49:38  -109.199991c -4.85  -3.16
iter:  15 03:50:36  -109.197747c -5.09  -3.23
iter:  16 03:51:33  -109.196670c -5.11  -3.51
iter:  17 03:52:32  -109.196718c -5.41  -3.69
iter:  18 03:53:30  -109.197655c -5.74  -3.81
iter:  19 03:54:27  -109.196986c -6.16  -3.85
iter:  20 03:55:25  -109.197265c -6.19  -3.97
iter:  21 03:56:22  -109.197611c -6.53  -4.04c
iter:  22 03:57:20  -109.197150c -6.61  -4.01c
iter:  23 03:58:19  -109.197227c -6.80  -4.14c
iter:  24 03:59:18  -109.197028c -6.73  -4.26c
iter:  25 04:00:17  -109.197028c -7.05  -4.42c
iter:  26 04:01:14  -109.197071c -7.09  -4.53c
iter:  27 04:02:13  -109.197018c -7.57c -4.63c

Converged after 27 iterations.

Dipole moment: (1.237932, 0.186642, -0.120189) |e|*Ang

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

Kinetic:       -189.798094
Potential:      +27.813446
External:        +0.000000
XC:             +56.541780
Entropy (-ST):   -2.087418
Local:           -2.710441
--------------------------
Free energy:   -110.240727
Extrapolated:  -109.197018

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53250    1.45656
  0   283     -0.50437    1.33845
  0   284     -0.49341    1.28906
  0   285     -0.43700    1.01548

  1   282     -0.50114    1.32408
  1   283     -0.46856    1.17158
  1   284     -0.45356    1.09795
  1   285     -0.42851    0.97304


Fermi level: -0.43391

No gap

Forces in eV/Ang:
  0 Pd    0.14839    0.03715    0.29856
  1 Pd    0.08489    0.01992    0.22302
  2 Pd    0.01353    0.02455   -0.03391
  3 Pd    0.06540    0.07441   -0.01528
  4 Pd   -0.05885   -0.02425   -0.18960
  5 Pd   -0.08115    0.04583   -0.14169
  6 Pd   -0.08123   -0.01323   -0.00319
  7 Pd   -0.07651    0.01336    0.12818
  8 Pd    0.04355   -0.04742   -0.10143
  9 Au   -0.00541   -0.01236   -0.00684
 10 Pd    0.04604   -0.04213   -0.15585
 11 Pd    0.06601    0.02854   -0.17488
 12 Pd    0.00747   -0.00732   -0.08455
 13 Pd   -0.02251   -0.01132   -0.09787
 14 Pd   -0.09168    0.00021   -0.04601
 15 Pd   -0.02201    0.14339    0.03101
 16 Pd    0.00796   -0.10235   -0.03698
 17 Pd    0.05610    0.12593   -0.02000
 18 Pd    0.03776   -0.02023    0.12034
 19 Au    0.02598    0.01697    0.19742
 20 Pd    0.08792   -0.13730    0.00155
 21 Pd    0.00559   -0.02357   -0.02711
 22 Au   -0.00289   -0.05553    0.11347
 23 Pd    0.04092    0.01869   -0.12811
 24 Pd   -0.01620   -0.04685    0.07128
 25 Pd    0.04218   -0.06027    0.01604
 26 Pd    0.00683    0.00708   -0.08218
 27 Pd   -0.15715   -0.05537   -0.11707
 28 Pd   -0.02480    0.05108   -0.02663
 29 Pd    0.03011   -0.01582   -0.10095
 30 Pd    0.04449   -0.00062   -0.11838
 31 Au   -0.00866   -0.02449    0.02816
 32 Pd   -0.05389   -0.02316    0.04765
 33 Au   -0.03825   -0.04826    0.18576
 34 Pd    0.04819   -0.03366    0.07667
 35 Au    0.00066    0.01208    0.20163
 36 Au   -0.01278    0.16151    0.09466
 37 Au   -0.15314    0.02336   -0.14086

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327342    0.015454   10.178931    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093921    2.200186   10.146876    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586939    4.036877   10.896902    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803629    1.859994   10.885394    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267845    3.659107   11.663233    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475590    1.472647   11.667150    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948350    3.317450   12.516024    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138217    1.105543   12.520849    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713705    2.934355   13.332130    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.904784    0.740412   13.320758    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391213    2.558616   14.155628    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.624519    0.371401   14.134427    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045620    2.216011   14.948635    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.256751    0.002486   14.968781    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800121    1.867259   15.790315    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586153    3.988141   15.770972    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514542    1.470070   16.599315    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290081    3.627170   16.594263    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.159574    1.105221   17.478567    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.980825    3.275513   17.530112    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889595    0.742768   18.276883    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700692    2.912499   18.260260    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.618461    0.422599   19.145954    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377316    2.554900   19.031242    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863733    4.388326   10.111586    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657318    6.580283   10.070396    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.389275    6.224308   10.874162    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.043167    5.846136   11.667135    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.743232    5.473993   12.506304    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.507550    5.087503   13.309164    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.193500    4.755143   14.128963    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.631903    6.600224   14.972343    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.846010    4.381910   14.942428    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.406862    6.221831   15.772397    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.117040    5.882651   16.631174    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.747525    5.516016   17.534358    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.441844    5.131294   18.349092    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.157750    4.752812   19.070255    ( 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 04:03:41  -114.868345  -1.89
iter:   2 04:04:39  -142.759413  -1.22  -1.83
iter:   3 04:05:39  -112.587049  -1.88  -1.49
iter:   4 04:06:37  -109.584595  -2.42  -2.06
iter:   5 04:07:37  -109.352675  -3.10  -2.52
iter:   6 04:08:35  -109.305874c -3.54  -2.69
iter:   7 04:09:35  -109.309815c -4.12  -2.89
iter:   8 04:10:32  -109.283319c -4.21  -2.86
iter:   9 04:11:30  -109.283997c -4.45  -3.06
iter:  10 04:12:27  -109.279368c -4.88  -3.12
iter:  11 04:13:26  -109.277324c -5.14  -3.24
iter:  12 04:14:21  -109.275691c -5.02  -3.37
iter:  13 04:15:19  -109.281105c -5.41  -3.54
iter:  14 04:16:15  -109.275629c -5.26  -3.42
iter:  15 04:17:13  -109.275667c -5.70  -3.39
iter:  16 04:18:09  -109.275111c -5.91  -3.67
iter:  17 04:19:06  -109.275197c -5.91  -3.71
iter:  18 04:20:02  -109.275368c -6.27  -3.97
iter:  19 04:21:01  -109.275524c -6.36  -4.15c
iter:  20 04:21:57  -109.275257c -6.92  -4.24c
iter:  21 04:22:53  -109.275440c -6.99  -4.28c
iter:  22 04:23:50  -109.275408c -7.02  -4.38c
iter:  23 04:24:48  -109.275261c -7.26  -4.51c
iter:  24 04:25:44  -109.275416c -7.53c -4.46c

Converged after 24 iterations.

Dipole moment: (1.180545, -0.265688, -0.070133) |e|*Ang

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

Kinetic:       -191.257263
Potential:      +28.981590
External:        +0.000000
XC:             +56.729006
Entropy (-ST):   -2.077929
Local:           -2.689784
--------------------------
Free energy:   -110.314380
Extrapolated:  -109.275416

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53753    1.44647
  0   283     -0.51066    1.33276
  0   284     -0.50051    1.28692
  0   285     -0.44629    1.02409

  1   282     -0.50302    1.29840
  1   283     -0.47458    1.16406
  1   284     -0.46286    1.10654
  1   285     -0.43653    0.97528


Fermi level: -0.44147

No gap

Forces in eV/Ang:
  0 Pd    0.08503    0.01193    0.09914
  1 Pd    0.06305   -0.01909    0.09270
  2 Pd    0.00157    0.03232   -0.07757
  3 Pd    0.02912    0.00692   -0.00415
  4 Pd   -0.05220   -0.02417   -0.14028
  5 Pd   -0.03886    0.02920   -0.11874
  6 Pd    0.01168   -0.01465    0.05889
  7 Pd    0.00078   -0.00806    0.14650
  8 Pd   -0.01803    0.01033   -0.01654
  9 Au   -0.00354   -0.02446    0.00089
 10 Pd   -0.02054    0.04761   -0.05705
 11 Pd   -0.05238   -0.01384   -0.02558
 12 Pd    0.02105   -0.03468    0.06510
 13 Pd    0.02201   -0.03566   -0.00729
 14 Pd   -0.03609   -0.04762   -0.01857
 15 Pd   -0.00301    0.07378    0.03145
 16 Pd   -0.03684   -0.05096   -0.05399
 17 Pd    0.02519    0.05005   -0.07283
 18 Pd    0.07912   -0.00938    0.01752
 19 Au    0.01668   -0.02258    0.07649
 20 Pd    0.06062   -0.06146   -0.01343
 21 Pd    0.04334   -0.01193   -0.04244
 22 Au    0.00761   -0.02468    0.03958
 23 Pd   -0.00194    0.02507   -0.08235
 24 Pd    0.00113   -0.02070    0.01327
 25 Pd    0.07898   -0.01945    0.03793
 26 Pd   -0.03177    0.02676   -0.09671
 27 Pd   -0.09337   -0.06006   -0.05128
 28 Pd   -0.01772    0.04069    0.03281
 29 Pd    0.02579    0.06751    0.01066
 30 Pd   -0.05894    0.05610   -0.03191
 31 Au   -0.01061   -0.03244    0.03417
 32 Pd    0.00703    0.00679    0.08684
 33 Au    0.00971    0.00739    0.01272
 34 Pd    0.01437   -0.03017    0.01003
 35 Au    0.00050   -0.01097    0.10228
 36 Au   -0.02831    0.05912    0.05661
 37 Au   -0.10107    0.03352   -0.05505

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.351938    0.020611   10.218794    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109172    2.197878   10.179055    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587467    4.043753   10.884732    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811640    1.867152   10.883914    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256141    3.653895   11.629139    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465873    1.479604   11.638340    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944723    3.317714   12.523933    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.130676    1.105522   12.547005    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715379    2.935344   13.324855    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905498    0.737264   13.317012    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390363    2.564408   14.141035    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.623160    0.370615   14.121332    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.044961    2.212826   14.951799    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.256375   -0.003223   14.962831    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793071    1.864766   15.784179    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584925    3.997535   15.772038    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513154    1.459899   16.586141    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297126    3.633068   16.577710    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170788    1.104092   17.489839    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.985509    3.269049   17.560522    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900831    0.730815   18.277050    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709456    2.907241   18.252535    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.624218    0.425507   19.164915    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377303    2.558010   19.007363    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862684    4.382589   10.121829    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670198    6.573486   10.077165    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.385328    6.228247   10.854305    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019418    5.832658   11.649899    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736255    5.478704   12.507950    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515857    5.091912   13.302924    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.187476    4.763110   14.115454    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.625197    6.595166   14.976824    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.842351    4.380286   14.951532    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.411119    6.220867   15.774524    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.126879    5.879973   16.635968    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.744784    5.517567   17.569693    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.430571    5.145274   18.373654    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.134627    4.757368   19.056258    ( 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 04:27:06  -111.432424  -2.02
iter:   2 04:28:03  -126.584303  -1.60  -2.04
iter:   3 04:29:00  -110.638054  -2.17  -1.64
iter:   4 04:29:57  -109.395700  -2.77  -2.23
iter:   5 04:30:54  -109.347191  -3.43  -2.77
iter:   6 04:31:51  -109.334688c -4.14  -2.91
iter:   7 04:32:47  -109.332648c -4.50  -3.03
iter:   8 04:33:44  -109.323467c -4.31  -3.08
iter:   9 04:34:40  -109.325340c -5.01  -3.32
iter:  10 04:35:38  -109.321363c -5.03  -3.35
iter:  11 04:36:34  -109.321836c -5.42  -3.44
iter:  12 04:37:31  -109.321534c -5.37  -3.61
iter:  13 04:38:28  -109.321572c -5.74  -3.68
iter:  14 04:39:26  -109.321748c -5.87  -3.81
iter:  15 04:40:22  -109.321332c -6.06  -4.00
iter:  16 04:41:18  -109.321890c -6.36  -4.04c
iter:  17 04:42:15  -109.321309c -6.59  -4.03c
iter:  18 04:43:13  -109.321411c -6.82  -4.14c
iter:  19 04:44:08  -109.321392c -7.00  -4.23c
iter:  20 04:45:06  -109.321335c -6.92  -4.28c
iter:  21 04:46:02  -109.321431c -7.15  -4.41c
iter:  22 04:47:00  -109.321483c -7.43c -4.69c

Converged after 22 iterations.

Dipole moment: (1.146977, -0.447579, -0.048823) |e|*Ang

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

Kinetic:       -192.374305
Potential:      +29.878986
External:        +0.000000
XC:             +56.884464
Entropy (-ST):   -2.063697
Local:           -2.678780
--------------------------
Free energy:   -110.353331
Extrapolated:  -109.321483

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54518    1.43599
  0   283     -0.51826    1.32096
  0   284     -0.51067    1.28650
  0   285     -0.45737    1.02825

  1   282     -0.50984    1.28269
  1   283     -0.48452    1.16254
  1   284     -0.47400    1.11094
  1   285     -0.44647    0.97377


Fermi level: -0.45172

No gap

Forces in eV/Ang:
  0 Pd    0.03810   -0.00354   -0.04535
  1 Pd    0.02823   -0.05470   -0.00620
  2 Pd   -0.01108    0.02171   -0.04899
  3 Pd    0.00809   -0.02309   -0.00964
  4 Pd   -0.02515   -0.02098   -0.05214
  5 Pd    0.01617   -0.00469   -0.03269
  6 Pd    0.02243    0.00799    0.11056
  7 Pd    0.01697    0.00313    0.08358
  8 Pd   -0.01972    0.04798    0.02182
  9 Au   -0.00993   -0.00011    0.02951
 10 Pd   -0.05136    0.03754   -0.01597
 11 Pd   -0.03638    0.02784   -0.02974
 12 Pd    0.02020   -0.00487    0.09015
 13 Pd   -0.02107   -0.01717    0.03816
 14 Pd   -0.00217   -0.02955    0.00135
 15 Pd    0.00385    0.01339    0.03022
 16 Pd    0.00283    0.00440   -0.03614
 17 Pd   -0.01008   -0.00678   -0.03499
 18 Pd    0.03089   -0.01087   -0.02920
 19 Au    0.00266   -0.00006    0.00363
 20 Pd    0.04304   -0.00974   -0.01194
 21 Pd    0.03022   -0.01001   -0.04087
 22 Au    0.00915   -0.00278   -0.03547
 23 Pd   -0.00981    0.00853   -0.05713
 24 Pd    0.01547    0.00657   -0.01717
 25 Pd    0.05219    0.00884    0.01775
 26 Pd   -0.01699    0.02133   -0.07858
 27 Pd   -0.03333   -0.02820    0.00882
 28 Pd   -0.00362   -0.00189    0.04164
 29 Pd   -0.03408    0.05362   -0.00808
 30 Pd   -0.01774   -0.00293   -0.00039
 31 Au    0.02093   -0.03488    0.03912
 32 Pd    0.00390   -0.00488    0.08750
 33 Au   -0.00337    0.02443    0.01686
 34 Pd   -0.00333   -0.01193   -0.00943
 35 Au   -0.01594   -0.01580    0.02448
 36 Au   -0.01276   -0.00039    0.00258
 37 Au   -0.02389    0.01778   -0.00914

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.366153    0.022296   10.229166    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118153    2.190243   10.190947    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586227    4.048782   10.875268    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815732    1.867548   10.881978    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248967    3.649418   11.610527    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464576    1.481336   11.624288    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945097    3.319428   12.540305    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128945    1.106347   12.565549    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714475    2.941624   13.324445    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.904586    0.736680   13.319202    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384089    2.570048   14.133337    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.620092    0.374777   14.111074    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.046607    2.212020   14.962405    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252302   -0.006870   14.964917    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790345    1.861488   15.781947    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584856    4.001702   15.775589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514420    1.457138   16.576994    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298392    3.633696   16.568006    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177302    1.102332   17.491193    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.987555    3.267035   17.573414    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910071    0.725494   18.276050    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715962    2.903750   18.244889    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.627830    0.427122   19.168079    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376301    2.559739   18.990911    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864152    4.381335   10.124197    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680425    6.571911   10.081326    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382488    6.231965   10.837680    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006528    5.824577   11.644359    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.733056    5.479340   12.512904    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.514253    5.098465   13.297836    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.184894    4.764177   14.109614    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.625284    6.589197   14.983054    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.840547    4.378442   14.964525    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.412015    6.223140   15.778490    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.130753    5.878092   16.637010    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.741317    5.516656   17.586717    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.424621    5.150412   18.383812    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.123647    4.760723   19.049784    ( 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 04:48:21  -109.424701  -2.54
iter:   2 04:49:17  -109.889830  -3.04  -2.69
iter:   3 04:50:13  -109.386099  -3.36  -2.36
iter:   4 04:51:09  -109.340385  -4.12  -2.81
iter:   5 04:52:06  -109.339417c -4.62  -3.27
iter:   6 04:53:01  -109.337734c -4.79  -3.33
iter:   7 04:53:58  -109.337476c -4.95  -3.45
iter:   8 04:54:54  -109.336849c -5.21  -3.62
iter:   9 04:55:51  -109.339410c -5.38  -3.74
iter:  10 04:56:46  -109.336942c -5.79  -3.69
iter:  11 04:57:43  -109.337298c -5.91  -3.89
iter:  12 04:58:37  -109.337397c -6.14  -4.04c
iter:  13 04:59:34  -109.337107c -6.23  -4.13c
iter:  14 05:00:28  -109.337057c -6.60  -4.29c
iter:  15 05:01:25  -109.336880c -6.78  -4.35c
iter:  16 05:02:20  -109.337278c -7.08  -4.38c
iter:  17 05:03:17  -109.336989c -7.00  -4.36c
iter:  18 05:04:10  -109.336998c -7.46c -4.56c

Converged after 18 iterations.

Dipole moment: (0.973966, -0.398521, -0.052588) |e|*Ang

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

Kinetic:       -192.737815
Potential:      +30.146633
External:        +0.000000
XC:             +56.952845
Entropy (-ST):   -2.056452
Local:           -2.670436
--------------------------
Free energy:   -110.365224
Extrapolated:  -109.336998

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54923    1.43040
  0   283     -0.52188    1.31280
  0   284     -0.51629    1.28737
  0   285     -0.46262    1.02729

  1   282     -0.51516    1.28216
  1   283     -0.49001    1.16281
  1   284     -0.48015    1.11445
  1   285     -0.45099    0.96919


Fermi level: -0.45716

No gap

Forces in eV/Ang:
  0 Pd    0.01401   -0.00804   -0.04361
  1 Pd    0.01762   -0.03024   -0.00003
  2 Pd   -0.01495   -0.00384   -0.01221
  3 Pd   -0.00581   -0.00443    0.01278
  4 Pd    0.00481   -0.01116   -0.00097
  5 Pd    0.03429   -0.01389    0.00039
  6 Pd    0.01528   -0.00240    0.02175
  7 Pd    0.00796   -0.00410    0.00280
  8 Pd   -0.01668    0.03369    0.00541
  9 Au   -0.00663    0.01393    0.01577
 10 Pd   -0.02332    0.02730   -0.00338
 11 Pd   -0.02274    0.00816   -0.01217
 12 Pd   -0.00555   -0.01456    0.06996
 13 Pd   -0.01466   -0.00773    0.02804
 14 Pd    0.02001   -0.01152    0.01047
 15 Pd    0.01103   -0.00928    0.01456
 16 Pd    0.00506    0.00720   -0.02512
 17 Pd   -0.01402   -0.00563   -0.00562
 18 Pd    0.00734   -0.00797   -0.02348
 19 Au   -0.01181   -0.00536   -0.00189
 20 Pd    0.00273    0.02755    0.00171
 21 Pd    0.00344   -0.00920   -0.02059
 22 Au    0.01536    0.00798   -0.04718
 23 Pd    0.00613   -0.00421   -0.01666
 24 Pd   -0.00002    0.00568    0.00833
 25 Pd    0.00522    0.01790    0.01095
 26 Pd    0.00504    0.00690   -0.03298
 27 Pd    0.02095   -0.00001    0.00431
 28 Pd   -0.01372   -0.00589    0.02170
 29 Pd   -0.00878    0.03165   -0.01396
 30 Pd   -0.03917   -0.00249    0.01857
 31 Au    0.00349   -0.01944    0.02058
 32 Pd    0.00899    0.00603    0.06591
 33 Au    0.02322    0.00418   -0.02365
 34 Pd   -0.02804    0.00049   -0.00752
 35 Au   -0.01192    0.00218   -0.00074
 36 Au   -0.00351   -0.01861   -0.01013
 37 Au    0.01346   -0.00122    0.00615

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.371595    0.021802   10.227330    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.122688    2.185010   10.194575    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584155    4.049412   10.871610    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816187    1.867492   10.883158    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247827    3.646964   11.605619    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468209    1.480180   11.620741    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946657    3.319313   12.546256    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.129213    1.106047   12.570376    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712385    2.946850   13.324418    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903503    0.738253   13.321651    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380163    2.574403   14.130403    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616909    0.376788   14.106456    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.046320    2.209890   14.972988    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.249548   -0.008659   14.968311    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791770    1.859288   15.782583    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586120    4.002357   15.778421    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515287    1.456833   16.571787    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297189    3.634008   16.565312    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179814    1.100822   17.489155    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.986588    3.266097   17.576797    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912802    0.727078   18.276053    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.717687    2.901774   18.240581    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.630424    0.427978   19.163249    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377173    2.559680   18.984840    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864334    4.381525   10.126116    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683379    6.573537   10.083653    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382609    6.233631   10.829700    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005748    5.822669   11.643139    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.730550    5.479100   12.516526    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512988    5.103803   13.294485    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179582    4.764104   14.110169    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.625747    6.585368   14.987116    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.841057    4.378747   14.975926    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.414888    6.223812   15.777473    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.128125    5.877522   16.636730    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.739163    5.516798   17.591070    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.423014    5.150077   18.384933    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.122266    4.761394   19.048411    ( 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 05:05:34  -109.396513  -3.15
iter:   2 05:06:27  -110.339957  -3.07  -2.76
iter:   3 05:07:19  -109.353864  -3.46  -2.22
iter:   4 05:08:11  -109.342531  -4.32  -3.22
iter:   5 05:09:00  -109.342138c -5.13  -3.47
iter:   6 05:09:51  -109.341988c -5.34  -3.54
iter:   7 05:10:42  -109.341975c -5.45  -3.72
iter:   8 05:11:33  -109.341936c -5.89  -3.91
iter:   9 05:12:25  -109.343685c -5.86  -4.02c
iter:  10 05:13:15  -109.341802c -6.22  -3.76
iter:  11 05:14:06  -109.341961c -6.56  -4.20c
iter:  12 05:14:57  -109.342067c -6.75  -4.29c
iter:  13 05:15:48  -109.341873c -6.81  -4.31c
iter:  14 05:16:38  -109.341800c -7.04  -4.56c
iter:  15 05:17:28  -109.341785c -7.38  -4.66c
iter:  16 05:18:15  -109.341857c -7.53c -4.74c

Converged after 16 iterations.

Dipole moment: (0.963575, -0.239813, -0.069211) |e|*Ang

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

Kinetic:       -192.633174
Potential:      +30.045362
External:        +0.000000
XC:             +56.945183
Entropy (-ST):   -2.054783
Local:           -2.671837
--------------------------
Free energy:   -110.369248
Extrapolated:  -109.341857

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55021    1.42939
  0   283     -0.52258    1.31044
  0   284     -0.51735    1.28664
  0   285     -0.46381    1.02716

  1   282     -0.51695    1.28476
  1   283     -0.49082    1.16082
  1   284     -0.48202    1.11767
  1   285     -0.45165    0.96640


Fermi level: -0.45837

No gap

Forces in eV/Ang:
  0 Pd    0.00612   -0.00954   -0.02453
  1 Pd    0.00944   -0.00865    0.00190
  2 Pd   -0.00142   -0.00494   -0.00253
  3 Pd    0.00928   -0.00186    0.01230
  4 Pd    0.00967    0.00369    0.00444
  5 Pd    0.01442   -0.00474    0.00103
  6 Pd   -0.00972    0.00303    0.02521
  7 Pd    0.00199   -0.00234    0.00178
  8 Pd   -0.00621    0.01640    0.00546
  9 Au   -0.01000    0.01066    0.01114
 10 Pd   -0.00234    0.00536   -0.00651
 11 Pd   -0.00264    0.00695   -0.01947
 12 Pd   -0.00650   -0.00719    0.01198
 13 Pd   -0.00864   -0.00719    0.00245
 14 Pd    0.01109   -0.00123   -0.00056
 15 Pd    0.00677   -0.00469   -0.00141
 16 Pd    0.00856    0.01171   -0.01917
 17 Pd   -0.01471   -0.00521    0.01063
 18 Pd   -0.00973   -0.01306   -0.00482
 19 Au   -0.00601    0.00277    0.00119
 20 Pd   -0.00524   -0.00072    0.00770
 21 Pd   -0.00042    0.00785   -0.00612
 22 Au    0.00883   -0.00261   -0.03204
 23 Pd    0.00740   -0.00257   -0.01061
 24 Pd    0.00025   -0.00011    0.00980
 25 Pd    0.00127    0.00270    0.01329
 26 Pd    0.00835   -0.00135   -0.01456
 27 Pd    0.01352    0.00417    0.00555
 28 Pd   -0.00928    0.00267    0.01758
 29 Pd   -0.00931    0.01359   -0.02253
 30 Pd    0.00098   -0.01481   -0.00334
 31 Au    0.00646   -0.00902    0.00482
 32 Pd   -0.00961   -0.00479    0.02399
 33 Au   -0.00376    0.00227   -0.02146
 34 Pd   -0.00545    0.00314    0.00413
 35 Au   -0.00367    0.00678    0.00469
 36 Au   -0.00218   -0.00580   -0.01323
 37 Au    0.01012    0.00237    0.00809

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.625    19.625   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.250    93.250   1.2% |
Hamiltonian:                                14.665     0.077   0.0% |
 Atomic:                                     1.939     0.731   0.0% |
  XC Correction:                             1.208     1.208   0.0% |
 Calculate atomic Hamiltonians:              7.143     7.143   0.1% |
 Communicate:                                0.435     0.435   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.058     0.058   0.0% |
 XC 3D grid:                                 5.015     5.015   0.1% |
LCAO initialization:                        60.708     0.448   0.0% |
 LCAO eigensolver:                           5.816     0.001   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.296     0.296   0.0% |
  Potential matrix:                          5.408     5.408   0.1% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              52.876    52.876   0.7% |
 Set positions (LCAO WFS):                   1.569     0.349   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.773     0.773   0.0% |
  ST tci:                                    0.345     0.345   0.0% |
  mktci:                                     0.099     0.099   0.0% |
PWDescriptor:                                0.470     0.470   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                7770.153    67.737   0.8% |
 Davidson:                                6822.305  1406.497  17.6% |------|
  Apply H:                                 603.003   592.918   7.4% |--|
   HMM T:                                   10.085    10.085   0.1% |
  Subspace diag:                          1180.679     0.039   0.0% |
   calc_h_matrix:                          839.003   208.052   2.6% ||
    Apply H:                               630.951   618.686   7.7% |--|
     HMM T:                                 12.265    12.265   0.2% |
   diagonalize:                             21.108    21.108   0.3% |
   rotate_psi:                             320.529   320.529   4.0% |-|
  calc. matrices:                         2534.784  1302.090  16.3% |------|
   Apply H:                               1232.694  1212.257  15.2% |-----|
    HMM T:                                  20.437    20.437   0.3% |
  diagonalize:                             477.658   477.658   6.0% |-|
  rotate_psi:                              619.682   619.682   7.7% |--|
 Density:                                  516.076     0.007   0.0% |
  Atomic density matrices:                   1.613     1.613   0.0% |
  Mix:                                     188.955   188.955   2.4% ||
  Multipole moments:                         0.162     0.162   0.0% |
  Pseudo density:                          325.339   325.334   4.1% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              337.302     1.998   0.0% |
  Atomic:                                   45.571    18.105   0.2% |
   XC Correction:                           27.466    27.466   0.3% |
  Calculate atomic Hamiltonians:           164.344   164.344   2.1% ||
  Communicate:                               9.439     9.439   0.1% |
  Poisson:                                   1.396     1.396   0.0% |
  XC 3D grid:                              114.553   114.553   1.4% ||
 Orthonormalize:                            26.733     0.003   0.0% |
  calc_s_matrix:                             4.583     4.583   0.1% |
  inverse-cholesky:                          0.477     0.477   0.0% |
  projections:                              14.322    14.322   0.2% |
  rotate_psi_s:                              7.349     7.349   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      39.390    39.390   0.5% |
-------------------------------------------------------------------
Total:                                              7998.300 100.0%

Memory usage: 892.23 MiB
Date: Mon Mar 27 05:18:28 2023
