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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 03:24:08 2023
Arch:   x86_64
Pid:    83011
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: -8766591.846592

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: 174.26 MiB
  Calculator: 464.56 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: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 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 Au     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 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Au     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Au     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 Au     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:26:01  -144.398035
iter:   2 03:26:38  -133.750531  -1.31  -1.20
iter:   3 03:27:14  -136.866314  -1.36  -1.28
iter:   4 03:27:52  -143.368165  -1.05  -1.28
iter:   5 03:28:31  -124.944900  -0.83  -1.31
iter:   6 03:29:08  -114.927282  -1.66  -1.68
iter:   7 03:29:45  -112.963372  -2.08  -1.77
iter:   8 03:30:24  -112.219337  -2.15  -1.86
iter:   9 03:30:56  -112.466216  -2.58  -2.00
iter:  10 03:31:30  -112.169118  -2.84  -2.02
iter:  11 03:32:09  -111.825167  -2.70  -2.10
iter:  12 03:32:46  -111.498470  -2.74  -2.18
iter:  13 03:33:23  -111.425871  -3.18  -2.36
iter:  14 03:34:00  -111.403998c -3.60  -2.44
iter:  15 03:34:39  -111.374427c -3.21  -2.50
iter:  16 03:35:16  -111.342191c -3.90  -2.65
iter:  17 03:35:53  -111.318384c -4.18  -2.69
iter:  18 03:36:31  -111.315405c -4.10  -2.90
iter:  19 03:37:09  -111.310804c -4.34  -2.99
iter:  20 03:37:47  -111.312116c -4.82  -3.22
iter:  21 03:38:24  -111.308701c -5.16  -3.25
iter:  22 03:39:01  -111.311860c -5.52  -3.52
iter:  23 03:39:39  -111.308162c -5.50  -3.40
iter:  24 03:40:17  -111.308350c -5.87  -3.71
iter:  25 03:40:54  -111.308444c -6.45  -3.89
iter:  26 03:41:32  -111.308652c -6.46  -3.95
iter:  27 03:42:10  -111.308919c -6.40  -4.06c
iter:  28 03:42:48  -111.308609c -6.86  -4.16c
iter:  29 03:43:25  -111.308823c -7.21  -4.07c
iter:  30 03:44:02  -111.308682c -7.11  -4.30c
iter:  31 03:44:39  -111.308641c -7.26  -4.40c
iter:  32 03:45:17  -111.308620c -7.37  -4.45c
iter:  33 03:45:53  -111.308628c -7.49c -4.53c

Converged after 33 iterations.

Dipole moment: (-1.650367, -0.723766, -0.041930) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -183.572005
Potential:      +22.427852
External:        +0.000000
XC:             +53.447308
Entropy (-ST):   -2.092204
Local:           -2.565681
--------------------------
Free energy:   -112.354730
Extrapolated:  -111.308628

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43352    1.50223
  0   288     -0.37877    1.27156
  0   289     -0.36060    1.18551
  0   290     -0.33628    1.06599

  1   287     -0.41147    1.41532
  1   288     -0.37878    1.27159
  1   289     -0.35192    1.14330
  1   290     -0.33778    1.07344


Fermi level: -0.32306

No gap

Forces in eV/Ang:
  0 Pd    0.27732    0.09079    0.62145
  1 Pd    0.10117   -0.01709    0.44755
  2 Pd   -0.00183    0.03175   -0.19199
  3 Pd   -0.01312    0.07719   -0.17280
  4 Pd    0.03597   -0.16311   -0.43907
  5 Pd    0.09819   -0.10604   -0.34309
  6 Pd   -0.19695    0.10386   -0.26566
  7 Pd   -0.25961    0.00143   -0.13370
  8 Au    0.01374   -0.00909   -0.00534
  9 Au   -0.20173    0.03263   -0.06224
 10 Pd    0.14544   -0.33094    0.13317
 11 Pd    0.28689    0.08427    0.05800
 12 Pd   -0.09313   -0.12222    0.11932
 13 Pd    0.15637    0.20254   -0.17446
 14 Pd   -0.05218    0.07687    0.28255
 15 Pd   -0.06082    0.05297    0.28744
 16 Pd   -0.08974    0.18553   -0.45101
 17 Pd   -0.10846   -0.30151   -0.09164
 18 Pd    0.46452    0.14363   -0.00683
 19 Pd    0.24754   -0.31115    0.16687
 20 Pd   -0.07238   -0.03334   -0.11038
 21 Pd   -0.19590    0.09852   -0.19147
 22 Au   -0.66891    0.36632    0.45529
 23 Au    0.10495    0.30589    0.30662
 24 Pd   -0.03621    0.01564    0.26973
 25 Pd   -0.11436   -0.06343   -0.03894
 26 Pd    0.11934    0.01213   -0.22565
 27 Pd   -0.05529   -0.00851   -0.40946
 28 Pd   -0.32384    0.04407   -0.08021
 29 Au    0.01343   -0.02314   -0.03068
 30 Au    0.15765   -0.09651   -0.14234
 31 Pd   -0.16168    0.05143    0.22840
 32 Pd    0.13318   -0.00637   -0.01833
 33 Pd   -0.31384    0.12587    0.00024
 34 Au    0.34430   -0.12425   -0.32879
 35 Pd    0.35529   -0.07017    0.21106
 36 Pd   -0.28872   -0.00148   -0.13847
 37 Au   -0.07023   -0.31064    0.35290
 38 Au    0.32264   -0.00093    0.16416

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307380    0.009079   10.131159    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084597    2.196503   10.113769    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587216    4.033230   10.869040    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791255    1.839562   10.870959    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283244    3.647375   11.663557    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494634    1.454870   11.673155    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952200    3.307703   12.500123    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151103    1.099249   12.513319    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.691357    2.930040   13.345380    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.874978    0.736000   13.339690    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396775    2.531487   14.178456    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616088    0.374796   14.170940    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065166    2.185989   14.996296    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295284    0.020254   14.966918    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787349    1.839530   15.831845    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581317    4.035351   15.832333    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.475841    1.484027   16.577713    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.268802    3.633535   16.613651    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223515    1.113468   17.441356    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996650    3.266202   17.458726    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887913    0.729403   18.250227    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670393    2.940800   18.242117    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.520508    0.403000   19.126018    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.392726    2.595169   19.111152    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865691    4.397986   10.095987    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.652708    6.588291   10.065120    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.394165    6.229479   10.865674    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.068950    5.861046   11.666518    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734344    5.499935   12.518668    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.486158    5.126846   13.342846    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.192829    4.753140   14.150905    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.647976    6.599778   15.007204    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882630    4.395786   14.982531    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.350847    6.240853   15.803613    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.108909    5.849472   16.589936    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.802257    5.488511   17.463145    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.455943    5.129012   18.247417    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.170040    4.731728   19.115780    ( 0.0000,  0.0000,  0.0000)
  38 Au     9.004159    6.960910   19.096905    ( 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 03:46:56  -127.243621  -1.30
iter:   2 03:47:40  -203.393401  -0.65  -1.60
iter:   3 03:48:21  -120.962305  -1.41  -1.24
iter:   4 03:48:57  -113.183921  -1.84  -1.84
iter:   5 03:49:34  -112.442490  -2.70  -2.21
iter:   6 03:50:13  -112.174143  -2.72  -2.29
iter:   7 03:50:50  -111.745042  -3.11  -2.27
iter:   8 03:51:25  -111.647383  -3.31  -2.49
iter:   9 03:52:03  -111.627214c -3.96  -2.68
iter:  10 03:52:42  -111.612880c -3.70  -2.76
iter:  11 03:53:18  -111.604374c -4.25  -2.91
iter:  12 03:53:54  -111.602018c -4.71  -3.00
iter:  13 03:54:33  -111.601254c -4.67  -3.05
iter:  14 03:55:12  -111.600600c -4.73  -3.20
iter:  15 03:55:48  -111.601111c -4.99  -3.25
iter:  16 03:56:26  -111.598936c -5.45  -3.40
iter:  17 03:57:04  -111.598876c -5.26  -3.54
iter:  18 03:57:42  -111.598324c -5.35  -3.64
iter:  19 03:58:19  -111.598532c -5.94  -3.79
iter:  20 03:58:56  -111.598191c -6.23  -3.81
iter:  21 03:59:35  -111.598457c -6.42  -3.93
iter:  22 04:00:13  -111.598018c -6.32  -3.97
iter:  23 04:00:50  -111.598216c -6.58  -4.02c
iter:  24 04:01:28  -111.598133c -6.80  -4.16c
iter:  25 04:02:05  -111.598236c -6.85  -4.22c
iter:  26 04:02:44  -111.598151c -6.98  -4.32c
iter:  27 04:03:21  -111.598255c -7.15  -4.44c
iter:  28 04:03:59  -111.598120c -7.53c -4.44c

Converged after 28 iterations.

Dipole moment: (-1.487487, -1.863599, 0.094656) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -191.054469
Potential:      +28.543801
External:        +0.000000
XC:             +54.588038
Entropy (-ST):   -2.088395
Local:           -2.631292
--------------------------
Free energy:   -112.642317
Extrapolated:  -111.598120

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43861    1.48383
  0   288     -0.38753    1.26600
  0   289     -0.37633    1.21325
  0   290     -0.34360    1.05288

  1   287     -0.41964    1.40792
  1   288     -0.39025    1.27862
  1   289     -0.36204    1.14412
  1   290     -0.33726    1.02121


Fermi level: -0.33301

No gap

Forces in eV/Ang:
  0 Pd    0.18330    0.04537    0.21551
  1 Pd    0.09178   -0.03501    0.15408
  2 Pd    0.01982    0.03479   -0.07677
  3 Pd    0.05380    0.00870   -0.06260
  4 Pd   -0.12592   -0.01048   -0.22966
  5 Pd   -0.09844    0.04814   -0.20900
  6 Pd   -0.04940   -0.00935    0.03241
  7 Pd   -0.06695    0.06294    0.09303
  8 Au    0.02597   -0.04090   -0.03226
  9 Au   -0.01954    0.00633    0.00517
 10 Pd    0.03174    0.06220   -0.14334
 11 Pd   -0.01367   -0.05489   -0.10142
 12 Pd    0.07326    0.02558   -0.03676
 13 Pd    0.07618   -0.02233   -0.07941
 14 Pd   -0.05272   -0.00715   -0.08321
 15 Pd    0.00168    0.03273   -0.06585
 16 Pd   -0.00278   -0.09022    0.14446
 17 Pd    0.05192    0.04034    0.03296
 18 Pd    0.00680    0.02531    0.18030
 19 Pd    0.01310    0.04334    0.14065
 20 Pd   -0.06782   -0.01729    0.07435
 21 Pd    0.00817    0.01684    0.02543
 22 Au    0.02983    0.06823    0.15710
 23 Au   -0.09508   -0.11880    0.10018
 24 Pd    0.01606   -0.03607    0.05462
 25 Pd    0.05877   -0.06366   -0.01015
 26 Pd    0.00717    0.04056   -0.08364
 27 Pd   -0.20442   -0.06485   -0.14983
 28 Pd   -0.07082    0.01390    0.03402
 29 Au    0.03200   -0.02506   -0.05892
 30 Au   -0.02714   -0.02762   -0.13434
 31 Pd   -0.04983   -0.06168   -0.04294
 32 Pd    0.09083   -0.08150   -0.05518
 33 Pd    0.08240    0.00439    0.02038
 34 Au   -0.04177    0.09168    0.21103
 35 Pd    0.02244    0.01045    0.19927
 36 Pd    0.01244   -0.00077    0.00693
 37 Au    0.05286    0.12220   -0.06626
 38 Au   -0.04609   -0.04189   -0.15951

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331526    0.015427   10.164505    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096055    2.192493   10.137665    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589294    4.037462   10.857653    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796756    1.841783   10.861402    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270458    3.643523   11.631766    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485815    1.458209   11.645173    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943642    3.308452   12.499112    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139626    1.105966   12.520968    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.694349    2.925538   13.341860    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.869514    0.737220   13.339195    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402592    2.532546   14.165449    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619450    0.370374   14.161128    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071393    2.186658   14.994391    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306009    0.021278   14.955546    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780868    1.840059   15.827738    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580475    4.039720   15.830155    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.474039    1.477546   16.585506    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272503    3.632764   16.615617    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232034    1.118570   17.460415    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002197    3.265589   17.476483    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879487    0.727004   18.256281    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667974    2.944244   18.241608    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.512454    0.416404   19.150365    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.384377    2.587670   19.126950    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866791    4.394414   10.106322    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657038    6.580458   10.063387    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.396930    6.233996   10.852993    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.046284    5.854007   11.643714    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.721379    5.502153   12.520939    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.489786    5.123793   13.336066    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.192589    4.748584   14.134231    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.639964    6.594082   15.006472    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.894524    4.387012   14.976356    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.354342    6.243432   15.805785    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.110246    5.857136   16.606858    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.810606    5.488444   17.487878    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.452420    5.128905   18.245830    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.174482    4.739509   19.114657    ( 0.0000,  0.0000,  0.0000)
  38 Au     9.004673    6.956440   19.082699    ( 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 04:04:57  -114.825147  -2.02
iter:   2 04:05:35  -137.115045  -1.44  -1.95
iter:   3 04:06:13  -113.764873  -2.03  -1.56
iter:   4 04:06:50  -111.833833  -2.58  -2.17
iter:   5 04:07:27  -111.737003  -3.47  -2.64
iter:   6 04:08:07  -111.728883c -3.53  -2.76
iter:   7 04:08:44  -111.682261c -4.25  -2.80
iter:   8 04:09:22  -111.682446c -4.59  -3.03
iter:   9 04:10:01  -111.673139c -4.63  -3.04
iter:  10 04:10:39  -111.670834c -4.91  -3.26
iter:  11 04:11:15  -111.670370c -5.38  -3.40
iter:  12 04:11:53  -111.669780c -5.24  -3.47
iter:  13 04:12:32  -111.669787c -5.43  -3.41
iter:  14 04:13:11  -111.668941c -5.87  -3.72
iter:  15 04:13:48  -111.668963c -5.66  -3.71
iter:  16 04:14:26  -111.668873c -6.12  -3.97
iter:  17 04:15:05  -111.668760c -6.27  -4.07c
iter:  18 04:15:41  -111.668888c -6.24  -4.20c
iter:  19 04:16:17  -111.668557c -6.89  -4.17c
iter:  20 04:16:56  -111.668659c -7.32  -4.34c
iter:  21 04:17:35  -111.668656c -6.91  -4.44c
iter:  22 04:18:11  -111.668694c -7.43c -4.67c

Converged after 22 iterations.

Dipole moment: (-1.450118, -1.790352, 0.090275) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -194.336129
Potential:      +31.289950
External:        +0.000000
XC:             +55.006614
Entropy (-ST):   -2.076278
Local:           -2.590990
--------------------------
Free energy:   -112.706833
Extrapolated:  -111.668694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44278    1.47542
  0   288     -0.39265    1.26025
  0   289     -0.38713    1.23433
  0   290     -0.34926    1.04937

  1   287     -0.42290    1.39494
  1   288     -0.40045    1.29623
  1   289     -0.37101    1.15690
  1   290     -0.34230    1.01465


Fermi level: -0.33937

No gap

Forces in eV/Ang:
  0 Pd    0.12340    0.02227    0.06178
  1 Pd    0.07564   -0.04142    0.05576
  2 Pd   -0.01109    0.03620   -0.04274
  3 Pd    0.03514   -0.00314   -0.01736
  4 Pd   -0.09631   -0.00058   -0.17338
  5 Pd   -0.07626    0.04367   -0.13918
  6 Pd    0.00539   -0.01004    0.05270
  7 Pd   -0.02032    0.03192    0.10763
  8 Au    0.03227   -0.02704   -0.07622
  9 Au    0.00710   -0.03138   -0.04320
 10 Pd   -0.02888    0.03857   -0.05571
 11 Pd    0.00347   -0.00583   -0.06606
 12 Pd    0.01933    0.04167    0.04231
 13 Pd   -0.04776   -0.04599    0.05012
 14 Pd   -0.00267   -0.04363   -0.02353
 15 Pd    0.03788   -0.01311   -0.04978
 16 Pd    0.02394   -0.03599    0.05490
 17 Pd    0.03612    0.01673    0.02245
 18 Pd   -0.02064    0.03269    0.05759
 19 Pd   -0.00161    0.06837    0.06476
 20 Pd    0.01341   -0.01047    0.04705
 21 Pd    0.02335   -0.01626    0.02175
 22 Au   -0.02795    0.01551    0.10178
 23 Au   -0.04146    0.00802    0.03880
 24 Pd    0.02229   -0.02814    0.02239
 25 Pd    0.08600   -0.03496    0.03865
 26 Pd   -0.04936    0.03761   -0.07341
 27 Pd   -0.13174   -0.05826   -0.07061
 28 Pd   -0.01193   -0.00447   -0.01639
 29 Au   -0.01496    0.00982   -0.06534
 30 Au    0.02794    0.04061    0.01523
 31 Pd   -0.00159   -0.03879    0.00837
 32 Pd   -0.05059    0.00327    0.05971
 33 Pd    0.06733    0.00694    0.01752
 34 Au   -0.00417   -0.01166   -0.05585
 35 Pd   -0.01882   -0.00998    0.08554
 36 Pd    0.08147   -0.01180    0.02717
 37 Au   -0.04071    0.03917   -0.04107
 38 Au   -0.02467   -0.00934   -0.02129

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.366784    0.023205   10.197754    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115287    2.183488   10.163409    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588484    4.045870   10.842942    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805160    1.843171   10.851983    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248568    3.639820   11.582783    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469854    1.465980   11.604718    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938223    3.308242   12.504552    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.127866    1.114597   12.541148    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.701303    2.918739   13.327485    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.865875    0.732995   13.331186    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402238    2.536020   14.151143    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.624660    0.368072   14.145938    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076729    2.192598   15.001642    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305109    0.016299   14.956325    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776651    1.833926   15.824723    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585670    4.040289   15.823827    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.476158    1.470291   16.593796    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279186    3.632027   16.619355    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.237680    1.127988   17.479357    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007256    3.273341   17.497748    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876740    0.723738   18.265921    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668593    2.944301   18.242963    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.496926    0.429434   19.183998    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.374455    2.588400   19.144400    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870640    4.388153   10.117957    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672195    6.570128   10.068490    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.391408    6.242575   10.832232    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012678    5.840801   11.616462    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.709595    5.502978   12.518546    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.489272    5.123647   13.321593    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.198699    4.752005   14.126943    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.634032    6.585374   15.009839    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.893503    4.383102   14.982922    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.363947    6.247162   15.809758    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.113778    5.857762   16.602718    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.815339    5.486043   17.516508    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.461109    5.126892   18.248087    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.169269    4.746649   19.110968    ( 0.0000,  0.0000,  0.0000)
  38 Au     9.004191    6.952657   19.073786    ( 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 04:19:10  -115.034988  -1.87
iter:   2 04:19:51  -135.610736  -1.47  -1.94
iter:   3 04:20:30  -113.382378  -1.98  -1.58
iter:   4 04:21:10  -111.810949  -2.59  -2.21
iter:   5 04:21:50  -111.768532  -3.39  -2.71
iter:   6 04:22:30  -111.775093c -3.79  -2.74
iter:   7 04:23:10  -111.728081c -4.37  -2.79
iter:   8 04:23:48  -111.724877c -4.22  -3.01
iter:   9 04:24:28  -111.720051c -4.67  -3.09
iter:  10 04:25:07  -111.715388c -4.80  -3.22
iter:  11 04:25:47  -111.715205c -5.18  -3.40
iter:  12 04:26:27  -111.714527c -5.39  -3.52
iter:  13 04:27:08  -111.715312c -5.35  -3.57
iter:  14 04:27:48  -111.713925c -5.86  -3.77
iter:  15 04:28:28  -111.714256c -5.74  -3.80
iter:  16 04:29:08  -111.714193c -6.22  -3.96
iter:  17 04:29:48  -111.713899c -6.45  -4.04c
iter:  18 04:30:28  -111.713957c -6.43  -4.16c
iter:  19 04:31:07  -111.713870c -6.79  -4.29c
iter:  20 04:31:49  -111.714023c -7.25  -4.37c
iter:  21 04:32:28  -111.713987c -7.06  -4.42c
iter:  22 04:33:08  -111.713995c -7.17  -4.51c
iter:  23 04:33:47  -111.714064c -7.54c -4.55c

Converged after 23 iterations.

Dipole moment: (-1.878807, -1.613542, 0.074723) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -197.031365
Potential:      +33.466510
External:        +0.000000
XC:             +55.470909
Entropy (-ST):   -2.058915
Local:           -2.590660
--------------------------
Free energy:   -112.743522
Extrapolated:  -111.714064

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45237    1.47085
  0   288     -0.40763    1.27976
  0   289     -0.39958    1.24229
  0   290     -0.35877    1.04313

  1   287     -0.42887    1.37449
  1   288     -0.41560    1.31608
  1   289     -0.38439    1.16957
  1   290     -0.35318    1.01517


Fermi level: -0.35014

No gap

Forces in eV/Ang:
  0 Pd    0.04023   -0.00835   -0.06699
  1 Pd    0.03960   -0.03772   -0.03517
  2 Pd   -0.03229    0.00461   -0.04091
  3 Pd   -0.00064   -0.00424   -0.01323
  4 Pd   -0.00001   -0.00012   -0.02407
  5 Pd    0.02754   -0.01295   -0.04385
  6 Pd    0.02013    0.00459    0.07845
  7 Pd   -0.00558   -0.00166    0.08382
  8 Au   -0.04063    0.02740   -0.00083
  9 Au    0.00804    0.00998    0.02302
 10 Pd   -0.02943    0.04531    0.02436
 11 Pd   -0.01193    0.02900   -0.02333
 12 Pd   -0.02585   -0.01676    0.06200
 13 Pd   -0.05419    0.02064    0.05382
 14 Pd    0.03701   -0.02744   -0.00978
 15 Pd    0.02154   -0.03510   -0.02363
 16 Pd    0.02251    0.02536    0.00426
 17 Pd   -0.00858   -0.00672   -0.00982
 18 Pd   -0.02871    0.00474   -0.02448
 19 Pd    0.00003    0.02731    0.00927
 20 Pd    0.03569   -0.00254   -0.00017
 21 Pd    0.03774   -0.02634   -0.00659
 22 Au    0.02003   -0.02885    0.02613
 23 Au   -0.00848    0.02019   -0.00991
 24 Pd    0.00444   -0.00698   -0.02791
 25 Pd    0.04998    0.00947    0.01778
 26 Pd   -0.04593    0.00786   -0.05663
 27 Pd   -0.00359   -0.02463    0.01625
 28 Pd   -0.00835   -0.01121    0.01773
 29 Au    0.01636    0.02981   -0.00870
 30 Au   -0.07774   -0.00163   -0.01021
 31 Pd    0.02800   -0.00185    0.02372
 32 Pd    0.01867   -0.01826    0.04534
 33 Pd    0.01812   -0.00969   -0.01162
 34 Au   -0.00464    0.00168   -0.01505
 35 Pd   -0.00215   -0.01046   -0.02748
 36 Pd    0.04394   -0.00877    0.00016
 37 Au   -0.04259    0.02336   -0.01671
 38 Au   -0.05570    0.01374    0.04367

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.377157    0.023691   10.196940    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.122734    2.178014   10.164445    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585030    4.047664   10.835851    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806484    1.843052   10.848670    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245065    3.639063   11.572012    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470368    1.465696   11.593046    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939095    3.308790   12.513662    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.124967    1.115940   12.553216    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.697867    2.920612   13.325511    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.865881    0.733731   13.332786    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399473    2.541452   14.151133    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.624224    0.370627   14.140868    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075009    2.191465   15.009085    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299988    0.018112   14.961337    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779691    1.830289   15.822978    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588531    4.036876   15.820363    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478703    1.471729   16.595826    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279293    3.631131   16.618854    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.235898    1.129986   17.480386    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008301    3.277127   17.502632    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879631    0.722892   18.267478    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672588    2.941715   18.242338    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.496699    0.428864   19.192669    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.371723    2.590067   19.146597    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871644    4.386392   10.117069    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679714    6.569357   10.070852    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.386001    6.244769   10.822639    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006644    5.836043   11.613278    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.706260    5.502031   12.520420    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.491322    5.126641   13.318464    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.190827    4.751809   14.123589    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.635759    6.583728   15.012759    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.896462    4.379917   14.988090    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.367279    6.246735   15.809106    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.113785    5.858665   16.602045    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.816353    5.484622   17.518769    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466574    5.125699   18.248212    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.164399    4.750652   19.108646    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.998082    6.953366   19.076388    ( 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 04:34:44  -111.869705  -2.93
iter:   2 04:35:24  -113.509248  -2.83  -2.61
iter:   3 04:36:04  -111.758182  -3.19  -2.09
iter:   4 04:36:43  -111.727940  -4.07  -2.94
iter:   5 04:37:21  -111.726153c -4.75  -3.35
iter:   6 04:38:00  -111.725160c -5.14  -3.45
iter:   7 04:38:40  -111.724597c -5.38  -3.57
iter:   8 04:39:16  -111.726094c -5.48  -3.67
iter:   9 04:39:55  -111.724070c -5.79  -3.67
iter:  10 04:40:33  -111.724416c -6.23  -3.89
iter:  11 04:41:11  -111.724311c -6.44  -4.01c
iter:  12 04:41:47  -111.724349c -6.24  -4.09c
iter:  13 04:42:27  -111.724259c -6.60  -4.28c
iter:  14 04:43:06  -111.724052c -6.91  -4.39c
iter:  15 04:43:43  -111.724220c -7.39  -4.41c
iter:  16 04:44:22  -111.724050c -7.32  -4.45c
iter:  17 04:45:02  -111.724050c -7.38  -4.55c
iter:  18 04:45:41  -111.724069c -7.59c -4.66c

Converged after 18 iterations.

Dipole moment: (-2.112723, -1.715246, 0.089053) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -198.091955
Potential:      +34.354588
External:        +0.000000
XC:             +55.624528
Entropy (-ST):   -2.054832
Local:           -2.583814
--------------------------
Free energy:   -112.751485
Extrapolated:  -111.724069

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45587    1.47308
  0   288     -0.41182    1.28561
  0   289     -0.40230    1.24133
  0   290     -0.36161    1.04273

  1   287     -0.43095    1.37089
  1   288     -0.41935    1.31980
  1   289     -0.38774    1.17166
  1   290     -0.35691    1.01922


Fermi level: -0.35306

No gap

Forces in eV/Ang:
  0 Pd    0.02772   -0.00724   -0.02290
  1 Pd    0.01951   -0.01789    0.00601
  2 Pd   -0.01372   -0.01063   -0.00838
  3 Pd    0.00581    0.00393    0.00298
  4 Pd    0.01266   -0.01123   -0.00963
  5 Pd    0.02498   -0.00870   -0.01187
  6 Pd   -0.01021   -0.00314    0.02548
  7 Pd   -0.00373   -0.00817    0.00763
  8 Au    0.00304    0.02466   -0.02683
  9 Au   -0.00544    0.00434    0.01587
 10 Pd   -0.03641    0.01721    0.00043
 11 Pd    0.00229    0.02906   -0.03023
 12 Pd   -0.01131   -0.00117    0.04276
 13 Pd   -0.03747   -0.01209    0.03409
 14 Pd    0.02020   -0.01233    0.01222
 15 Pd    0.01156   -0.00803   -0.00496
 16 Pd    0.00464    0.00636    0.00168
 17 Pd    0.00322    0.00667   -0.00336
 18 Pd   -0.00394   -0.01425    0.00647
 19 Pd    0.00849    0.00202    0.00472
 20 Pd    0.02008    0.00222   -0.00599
 21 Pd    0.01430   -0.01403   -0.00964
 22 Au    0.00922   -0.01221    0.00298
 23 Au    0.00658    0.01092   -0.00492
 24 Pd   -0.00747   -0.00217   -0.00584
 25 Pd    0.00824    0.01544    0.02208
 26 Pd   -0.01143   -0.00371   -0.02936
 27 Pd    0.01644   -0.00088    0.00338
 28 Pd   -0.00228    0.00748    0.01491
 29 Au   -0.02182    0.01598   -0.03615
 30 Au   -0.00810   -0.00084    0.01189
 31 Pd    0.01086   -0.00157    0.01755
 32 Pd   -0.02470    0.00681    0.03575
 33 Pd    0.01118   -0.00216   -0.00356
 34 Au    0.00029   -0.01155   -0.01913
 35 Pd    0.00217    0.00329   -0.02002
 36 Pd   -0.00523    0.00084   -0.01414
 37 Au   -0.02135    0.00199   -0.00112
 38 Au   -0.02655    0.01260    0.03088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.387586    0.023392   10.196235    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129609    2.172859   10.167954    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581894    4.047180   10.830951    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808483    1.843770   10.847074    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244205    3.636807   11.563397    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473209    1.464787   11.584187    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937149    3.308488   12.520966    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.122353    1.115919   12.559776    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.697496    2.924511   13.320169    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.864663    0.734658   13.335625    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393354    2.546397   14.149687    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.624587    0.375451   14.133295    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073400    2.191146   15.018085    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293292    0.016757   14.967434    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783228    1.827007   15.823587    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591364    4.034807   15.817858    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480255    1.472357   16.597983    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280350    3.631980   16.618478    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.235166    1.129032   17.483764    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010351    3.279094   17.506895    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882968    0.722687   18.267909    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676122    2.938898   18.240778    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.497546    0.427941   19.198585    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.370762    2.591430   19.148097    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871057    4.385002   10.116781    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684363    6.570605   10.075012    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382409    6.245522   10.813469    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.004452    5.833378   11.610479    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.703627    5.503012   12.523569    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.489027    5.129873   13.311026    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.186784    4.751345   14.122719    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.637331    6.582208   15.016278    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.894680    4.378987   14.994938    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.370878    6.246453   15.808597    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.113748    5.858012   16.600573    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.817589    5.484626   17.519058    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467774    5.125361   18.246112    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.159787    4.753421   19.107218    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.991676    6.955070   19.080461    ( 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 04:46:37  -111.807690  -3.04
iter:   2 04:47:16  -112.054843  -3.28  -2.75
iter:   3 04:47:54  -111.823141c -3.58  -2.47
iter:   4 04:48:30  -111.732751  -4.30  -2.67
iter:   5 04:49:09  -111.731096c -4.92  -3.44
iter:   6 04:49:49  -111.729976c -5.33  -3.55
iter:   7 04:50:26  -111.729521c -5.44  -3.66
iter:   8 04:51:03  -111.729552c -5.69  -3.76
iter:   9 04:51:43  -111.729207c -6.05  -3.99
iter:  10 04:52:21  -111.729848c -6.25  -3.93
iter:  11 04:53:00  -111.729448c -6.53  -4.06c
iter:  12 04:53:39  -111.729506c -6.41  -4.22c
iter:  13 04:54:20  -111.729463c -6.85  -4.41c
iter:  14 04:55:01  -111.729347c -7.07  -4.51c
iter:  15 04:55:40  -111.729368c -7.39  -4.63c
iter:  16 04:56:18  -111.729301c -7.41c -4.71c

Converged after 16 iterations.

Dipole moment: (-2.286768, -1.725598, 0.092254) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -198.551608
Potential:      +34.728012
External:        +0.000000
XC:             +55.705954
Entropy (-ST):   -2.051746
Local:           -2.585787
--------------------------
Free energy:   -112.755174
Extrapolated:  -111.729301

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45888    1.47511
  0   288     -0.41524    1.28986
  0   289     -0.40459    1.24040
  0   290     -0.36414    1.04290

  1   287     -0.43264    1.36741
  1   288     -0.42252    1.32288
  1   289     -0.39064    1.17367
  1   290     -0.35960    1.02022


Fermi level: -0.35555

No gap

Forces in eV/Ang:
  0 Pd    0.00573   -0.01021   -0.01308
  1 Pd    0.00520    0.00079    0.00709
  2 Pd    0.00347   -0.00927   -0.01143
  3 Pd    0.00828   -0.00052    0.00899
  4 Pd    0.01114   -0.00070    0.00555
  5 Pd    0.01354   -0.00878   -0.00318
  6 Pd   -0.00483   -0.00495   -0.00028
  7 Pd   -0.00531   -0.00515    0.00239
  8 Au   -0.01405    0.01032   -0.00790
  9 Au   -0.00319    0.02204    0.01093
 10 Pd    0.00049   -0.00427    0.00042
 11 Pd   -0.00258    0.00138   -0.01430
 12 Pd   -0.01419   -0.01116    0.01436
 13 Pd   -0.00339    0.00860   -0.00025
 14 Pd    0.00816    0.00962   -0.00105
 15 Pd   -0.00273    0.00706   -0.00463
 16 Pd    0.00143    0.00285   -0.00524
 17 Pd   -0.00342   -0.00487    0.00740
 18 Pd    0.00508   -0.00763    0.01518
 19 Pd    0.00419   -0.01373    0.00655
 20 Pd    0.01412    0.00296   -0.00598
 21 Pd    0.00481   -0.00173   -0.00577
 22 Au   -0.00320   -0.00134   -0.01073
 23 Au    0.01067    0.01061   -0.00411
 24 Pd   -0.00545   -0.00121    0.00770
 25 Pd   -0.00461    0.00165    0.01466
 26 Pd    0.01281   -0.00950   -0.00807
 27 Pd    0.01407    0.00857    0.00053
 28 Pd   -0.01129    0.00743    0.01080
 29 Au    0.00242    0.01647   -0.02100
 30 Au   -0.01183    0.00378   -0.00062
 31 Pd   -0.00162    0.00080    0.00570
 32 Pd   -0.00300   -0.00622    0.00641
 33 Pd   -0.00075   -0.00035   -0.01545
 34 Au   -0.00245   -0.00705    0.01824
 35 Pd   -0.00219    0.00487   -0.00826
 36 Pd   -0.01443    0.00097   -0.01255
 37 Au   -0.00725   -0.00943    0.00902
 38 Au   -0.00891    0.00232    0.01361

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.047    19.047   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     78.489    78.489   1.4% ||
Hamiltonian:                                14.235     0.064   0.0% |
 Atomic:                                     4.044     3.392   0.1% |
  XC Correction:                             0.653     0.653   0.0% |
 Calculate atomic Hamiltonians:              5.903     5.903   0.1% |
 Communicate:                                0.251     0.251   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 3.926     3.926   0.1% |
LCAO initialization:                        56.183     0.199   0.0% |
 LCAO eigensolver:                           4.340     0.001   0.0% |
  Calculate projections:                     0.013     0.013   0.0% |
  DenseAtomicCorrection:                     0.012     0.012   0.0% |
  Distribute overlap matrix:                 2.165     2.165   0.0% |
  Orbital Layouts:                           0.171     0.171   0.0% |
  Potential matrix:                          1.952     1.952   0.0% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                              50.298    50.298   0.9% |
 Set positions (LCAO WFS):                   1.346     0.903   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.300     0.300   0.0% |
  ST tci:                                    0.110     0.110   0.0% |
  mktci:                                     0.033     0.033   0.0% |
PWDescriptor:                                0.503     0.503   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                5347.416   230.413   4.2% |-|
 Davidson:                                4371.264   808.821  14.6% |-----|
  Apply H:                                 485.037   474.247   8.6% |--|
   HMM T:                                   10.791    10.791   0.2% |
  Subspace diag:                           800.608     0.036   0.0% |
   calc_h_matrix:                          608.432   126.230   2.3% ||
    Apply H:                               482.202   470.696   8.5% |--|
     HMM T:                                 11.506    11.506   0.2% |
   diagonalize:                             14.503    14.503   0.3% |
   rotate_psi:                             177.637   177.637   3.2% ||
  calc. matrices:                         1695.228   739.769  13.3% |----|
   Apply H:                                955.460   934.176  16.9% |------|
    HMM T:                                  21.284    21.284   0.4% |
  diagonalize:                             286.101   286.101   5.2% |-|
  rotate_psi:                              295.467   295.467   5.3% |-|
 Density:                                  460.573     0.007   0.0% |
  Atomic density matrices:                   1.094     1.094   0.0% |
  Mix:                                     182.315   182.315   3.3% ||
  Multipole moments:                         0.080     0.080   0.0% |
  Pseudo density:                          277.077   277.070   5.0% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              270.067     1.669   0.0% |
  Atomic:                                   36.580    20.618   0.4% |
   XC Correction:                           15.962    15.962   0.3% |
  Calculate atomic Hamiltonians:           137.401   137.401   2.5% ||
  Communicate:                               3.711     3.711   0.1% |
  Poisson:                                   1.075     1.075   0.0% |
  XC 3D grid:                               89.631    89.631   1.6% ||
 Orthonormalize:                            15.099     0.003   0.0% |
  calc_s_matrix:                             2.481     2.481   0.0% |
  inverse-cholesky:                          0.345     0.345   0.0% |
  projections:                               8.204     8.204   0.1% |
  rotate_psi_s:                              4.067     4.067   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      27.639    27.639   0.5% |
-------------------------------------------------------------------
Total:                                              5543.546 100.0%

Memory usage: 957.71 MiB
Date: Mon Mar 27 04:56:31 2023
