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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 02:22:18 2023
Arch:   x86_64
Pid:    1186
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 172.22 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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PPd                         
              Pd             Au    Pd          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Au             
           Pd             Pd                   
                   AAu    Pd                   
              Pd    Pd       Au    Pd          
              Pd      Au     Pd                
        Pd             Pd             Au       
                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 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Au     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 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     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 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Au     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 Pd     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 02:23:59  -140.811363
iter:   2 02:24:36  -132.193301  -1.31  -1.21
iter:   3 02:25:12  -140.413939  -1.45  -1.26
iter:   4 02:25:47  -129.450766  -1.27  -1.23
iter:   5 02:26:23  -119.949373  -0.66  -1.32
iter:   6 02:26:59  -114.689719  -1.62  -1.69
iter:   7 02:27:35  -110.749685  -1.98  -1.80
iter:   8 02:28:10  -109.476878  -2.08  -1.85
iter:   9 02:28:45  -109.822226  -2.26  -1.96
iter:  10 02:29:21  -110.015727  -2.64  -2.03
iter:  11 02:29:57  -109.035084  -2.90  -2.04
iter:  12 02:30:33  -109.017700  -3.04  -2.20
iter:  13 02:31:10  -108.910646c -3.05  -2.29
iter:  14 02:31:46  -108.830126c -3.15  -2.34
iter:  15 02:32:23  -108.731950c -3.22  -2.43
iter:  16 02:32:59  -108.714807c -3.52  -2.65
iter:  17 02:33:34  -108.684452c -4.25  -2.73
iter:  18 02:34:12  -108.684265c -4.28  -2.86
iter:  19 02:34:49  -108.676276c -4.25  -2.88
iter:  20 02:35:24  -108.675131c -4.74  -2.95
iter:  21 02:35:59  -108.677342c -4.84  -3.00
iter:  22 02:36:36  -108.676012c -4.78  -3.06
iter:  23 02:37:12  -108.676942c -5.43  -3.35
iter:  24 02:37:48  -108.674705c -5.47  -3.40
iter:  25 02:38:24  -108.674195c -5.43  -3.69
iter:  26 02:38:59  -108.674215c -6.34  -3.98
iter:  27 02:39:36  -108.674106c -5.99  -4.03c
iter:  28 02:40:12  -108.674239c -6.51  -4.12c
iter:  29 02:40:48  -108.674253c -6.95  -4.27c
iter:  30 02:41:24  -108.674307c -7.05  -4.25c
iter:  31 02:42:00  -108.674299c -7.23  -4.43c
iter:  32 02:42:37  -108.674296c -7.36  -4.53c
iter:  33 02:43:13  -108.674277c -7.56c -4.65c

Converged after 33 iterations.

Dipole moment: (2.281711, 2.163502, -0.270450) |e|*Ang

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

Kinetic:       -180.815689
Potential:      +21.694970
External:        +0.000000
XC:             +54.198827
Entropy (-ST):   -2.095734
Local:           -2.704518
--------------------------
Free energy:   -109.722143
Extrapolated:  -108.674277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.48176    1.40904
  0   283     -0.46921    1.35546
  0   284     -0.43517    1.19884
  0   285     -0.41165    1.08369

  1   282     -0.45820    1.30646
  1   283     -0.44063    1.22489
  1   284     -0.41358    1.09330
  1   285     -0.38738    0.96258


Fermi level: -0.39487

No gap

Forces in eV/Ang:
  0 Pd    0.24208    0.13488    0.41232
  1 Pd    0.06242    0.03078    0.38664
  2 Pd   -0.11048   -0.25586   -0.03933
  3 Pd    0.02203    0.32310    0.04638
  4 Pd    0.06968   -0.28938   -0.39387
  5 Pd   -0.06046    0.18021   -0.40379
  6 Pd   -0.04289   -0.14990   -0.13499
  7 Pd   -0.00433    0.18091   -0.06278
  8 Pd   -0.15265   -0.17828   -0.10182
  9 Pd   -0.08927    0.33672    0.30501
 10 Au    0.09475   -0.18238    0.12975
 11 Pd   -0.04182    0.17558    0.29416
 12 Pd    0.02332   -0.19777   -0.03653
 13 Pd    0.10665    0.13526    0.03159
 14 Pd   -0.02709   -0.11405    0.03497
 15 Pd   -0.01438    0.02000    0.25258
 16 Pd    0.03035    0.16445    0.00656
 17 Pd    0.01928   -0.13625    0.25799
 18 Pd    0.20445    0.16351    0.21418
 19 Pd    0.05231   -0.24594    0.40451
 20 Pd   -0.17099   -0.01976   -0.14316
 21 Pd   -0.04262    0.03716   -0.11924
 22 Au   -0.06040    0.16875    0.36573
 23 Pd   -0.00836    0.14531   -0.41747
 24 Pd   -0.02131   -0.16609    0.18530
 25 Au   -0.04545   -0.03839   -0.49432
 26 Au    0.12418    0.00064   -0.67265
 27 Au   -0.04973   -0.19532   -0.44333
 28 Pd   -0.07747   -0.04933    0.05012
 29 Au   -0.11250    0.06072    0.17520
 30 Pd    0.01526   -0.01919   -0.02322
 31 Pd    0.00058    0.23489    0.07839
 32 Au    0.13232   -0.10684   -0.11149
 33 Pd   -0.17755    0.04406   -0.10930
 34 Au    0.19163    0.11714    0.46342
 35 Pd    0.27258    0.03088    0.14416
 36 Pd   -0.08949   -0.12878   -0.10941
 37 Pd   -0.26205   -0.21322   -0.42222

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303856    0.013488   10.110246    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080721    2.201289   10.107678    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576351    4.004468   10.884306    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794770    1.864153   10.892877    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286616    3.634748   11.668077    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478769    1.483495   11.667085    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967606    3.282327   12.513190    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176631    1.117196   12.520411    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674718    2.913120   13.335732    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886223    0.766409   13.376415    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.391706    2.546342   14.178114    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583217    0.383926   14.194555    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076811    2.178434   14.980712    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290312    0.013526   14.987523    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789858    1.820438   15.807086    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585961    4.032055   15.828848    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487850    1.481919   16.623470    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281576    3.650061   16.648613    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197509    1.115456   17.463457    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977127    3.272723   17.482491    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878052    0.730762   18.246949    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685721    2.934665   18.249340    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.581359    0.383244   19.117062    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381396    2.579111   19.038742    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867181    4.379814   10.087544    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.659599    6.590795   10.019582    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.394650    6.228330   10.820974    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.069506    5.842365   11.663131    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758980    5.490596   12.531701    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.473566    5.135232   13.363434    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178589    4.760873   14.162817    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664202    6.618124   14.992203    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.882544    4.385739   14.973215    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.364476    6.232672   15.792659    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.093643    5.873611   16.669156    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793986    5.498617   17.456455    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475866    5.116282   18.250324    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150858    4.741470   19.038267    ( 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 02:44:22  -114.047872  -1.46
iter:   2 02:44:59  -138.143956  -1.33  -1.86
iter:   3 02:45:37  -111.817667  -1.87  -1.50
iter:   4 02:46:15  -109.441314  -2.32  -2.04
iter:   5 02:46:56  -109.149224  -2.83  -2.33
iter:   6 02:47:34  -109.199132  -3.09  -2.45
iter:   7 02:48:13  -108.970028c -3.63  -2.44
iter:   8 02:48:52  -108.949933c -3.81  -2.76
iter:   9 02:49:29  -108.943807c -3.84  -2.90
iter:  10 02:50:08  -108.941905c -4.59  -3.06
iter:  11 02:50:48  -108.939346c -4.64  -3.14
iter:  12 02:51:25  -108.945462c -4.74  -3.28
iter:  13 02:52:05  -108.944012c -4.94  -3.22
iter:  14 02:52:44  -108.939813c -5.30  -3.22
iter:  15 02:53:23  -108.939260c -5.32  -3.53
iter:  16 02:54:01  -108.939022c -5.25  -3.68
iter:  17 02:54:38  -108.938895c -5.68  -3.77
iter:  18 02:55:16  -108.938722c -6.14  -3.84
iter:  19 02:55:55  -108.939123c -6.33  -3.92
iter:  20 02:56:33  -108.938552c -6.17  -3.81
iter:  21 02:57:12  -108.938494c -6.65  -4.04c
iter:  22 02:57:50  -108.938518c -6.85  -4.15c
iter:  23 02:58:30  -108.938556c -6.60  -4.18c
iter:  24 02:59:09  -108.938611c -6.92  -4.33c
iter:  25 02:59:45  -108.938590c -7.15  -4.47c
iter:  26 03:00:24  -108.938690c -6.98  -4.47c
iter:  27 03:01:04  -108.938610c -7.46c -4.38c

Converged after 27 iterations.

Dipole moment: (2.031236, 1.572639, -0.195942) |e|*Ang

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

Kinetic:       -186.702543
Potential:      +26.575272
External:        +0.000000
XC:             +54.956517
Entropy (-ST):   -2.093239
Local:           -2.721236
--------------------------
Free energy:   -109.985230
Extrapolated:  -108.938610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49731    1.41658
  0   283     -0.48074    1.34582
  0   284     -0.44723    1.19077
  0   285     -0.42562    1.08486

  1   282     -0.46426    1.27134
  1   283     -0.45730    1.23880
  1   284     -0.42955    1.10434
  1   285     -0.39619    0.93800


Fermi level: -0.40860

No gap

Forces in eV/Ang:
  0 Pd    0.13857    0.11854    0.16248
  1 Pd    0.06462    0.02140    0.10408
  2 Pd    0.02465    0.04684   -0.00443
  3 Pd   -0.01239    0.01267    0.00355
  4 Pd   -0.13648   -0.00473   -0.17157
  5 Pd   -0.03972    0.02710   -0.16189
  6 Pd   -0.07565    0.03771    0.07164
  7 Pd   -0.01770   -0.07440    0.06411
  8 Pd    0.07620   -0.03243    0.02101
  9 Pd    0.00272   -0.08374   -0.08680
 10 Au   -0.02622    0.10077   -0.07201
 11 Pd    0.02023   -0.06229   -0.09573
 12 Pd    0.00145    0.07021    0.07237
 13 Pd   -0.00727   -0.11275    0.04411
 14 Pd    0.00048    0.05291    0.07945
 15 Pd   -0.00245   -0.01959   -0.00947
 16 Pd   -0.00041   -0.07875    0.09742
 17 Pd    0.12741    0.02624   -0.13261
 18 Pd    0.07672    0.02463    0.16118
 19 Pd    0.08708   -0.03507    0.16356
 20 Pd    0.01087   -0.03485    0.03136
 21 Pd   -0.08403   -0.03633   -0.01584
 22 Au   -0.11921    0.09308    0.14054
 23 Pd   -0.06119    0.01981   -0.15804
 24 Pd    0.04443   -0.06606    0.03260
 25 Au    0.15974   -0.08391   -0.12139
 26 Au   -0.08192   -0.00188   -0.23226
 27 Au   -0.19221   -0.02082   -0.06305
 28 Pd    0.00740    0.08710   -0.06276
 29 Au    0.01844   -0.03167   -0.18562
 30 Pd    0.04130    0.01994    0.01207
 31 Pd   -0.09145    0.00381    0.04975
 32 Au   -0.05548   -0.00761    0.11997
 33 Pd    0.10138    0.00987    0.12300
 34 Au    0.15492    0.08233    0.12402
 35 Pd    0.07445    0.00131    0.06651
 36 Pd   -0.03402    0.05197   -0.03901
 37 Pd   -0.19033   -0.12576   -0.15216

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.326142    0.030860   10.139390    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089931    2.204577   10.129220    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576715    4.004084   10.882852    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793801    1.873247   10.894390    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271889    3.627396   11.638275    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472591    1.490969   11.638211    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957532    3.283333   12.518613    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174407    1.112519   12.526624    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680273    2.905052   13.335863    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884457    0.764265   13.373161    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.390784    2.554146   14.172524    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584662    0.380576   14.189976    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077531    2.182214   14.988531    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291941    0.003181   14.993551    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789280    1.824106   15.817430    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585330    4.030175   15.833635    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488512    1.476335   16.635302    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297301    3.650013   16.638765    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211499    1.122243   17.487801    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988792    3.262752   17.511582    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875347    0.726121   18.247352    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674649    2.931181   18.244645    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.565653    0.398358   19.142485    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373864    2.584892   19.010009    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872007    4.368001   10.095797    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.677682    6.579837    9.993441    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.387740    6.228120   10.777361    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.045299    5.835289   11.645178    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758052    5.499880   12.525353    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.473138    5.132858   13.345291    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.183898    4.762813   14.163719    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653252    6.624087   15.000005    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.878995    4.382321   14.984982    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372466    6.234888   15.804841    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.116707    5.886227   16.694888    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.809301    5.499498   17.467808    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469690    5.119492   18.243082    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.121897    4.721395   19.010127    ( 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 03:02:02  -110.850814  -1.93
iter:   2 03:02:40  -117.045725  -1.83  -2.07
iter:   3 03:03:20  -110.318975  -2.21  -1.81
iter:   4 03:03:58  -109.127972  -2.99  -2.21
iter:   5 03:04:35  -109.071965  -3.40  -2.72
iter:   6 03:05:13  -109.041208c -4.05  -2.76
iter:   7 03:05:53  -109.034415c -4.30  -3.03
iter:   8 03:06:32  -109.031051c -4.33  -3.15
iter:   9 03:07:09  -109.030683c -4.95  -3.30
iter:  10 03:07:48  -109.035170c -4.99  -3.39
iter:  11 03:08:27  -109.029788c -5.12  -3.23
iter:  12 03:09:05  -109.029810c -5.39  -3.62
iter:  13 03:09:44  -109.029753c -5.68  -3.67
iter:  14 03:10:22  -109.029556c -6.02  -3.82
iter:  15 03:11:01  -109.029373c -5.88  -3.89
iter:  16 03:11:41  -109.029495c -6.07  -4.03c
iter:  17 03:12:18  -109.029208c -6.60  -3.98
iter:  18 03:12:57  -109.029154c -6.57  -4.09c
iter:  19 03:13:36  -109.029121c -6.92  -4.37c
iter:  20 03:14:14  -109.029127c -7.24  -4.50c
iter:  21 03:14:54  -109.029157c -7.20  -4.61c
iter:  22 03:15:32  -109.029199c -7.49c -4.74c

Converged after 22 iterations.

Dipole moment: (1.473068, 1.298786, -0.162869) |e|*Ang

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

Kinetic:       -188.912628
Potential:      +28.299345
External:        +0.000000
XC:             +55.322736
Entropy (-ST):   -2.082276
Local:           -2.697515
--------------------------
Free energy:   -110.070337
Extrapolated:  -109.029199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50852    1.41971
  0   283     -0.48994    1.34033
  0   284     -0.45525    1.17903
  0   285     -0.43626    1.08583

  1   282     -0.47157    1.25673
  1   283     -0.46414    1.22172
  1   284     -0.43997    1.10421
  1   285     -0.40645    0.93707


Fermi level: -0.41905

No gap

Forces in eV/Ang:
  0 Pd    0.10073    0.06396    0.04886
  1 Pd    0.05979   -0.00733    0.02405
  2 Pd   -0.00179    0.05658   -0.04279
  3 Pd   -0.01416   -0.03662    0.01079
  4 Pd   -0.09137    0.01919   -0.07992
  5 Pd   -0.02510   -0.03476   -0.05395
  6 Pd   -0.02424    0.07457    0.12293
  7 Pd   -0.01775   -0.06338    0.11470
  8 Pd   -0.00073    0.03032    0.04317
  9 Pd    0.01989   -0.06940   -0.06211
 10 Au   -0.01096    0.00093   -0.04633
 11 Pd    0.00869   -0.04921   -0.09186
 12 Pd   -0.01220    0.01760    0.05786
 13 Pd   -0.05105   -0.01390    0.01933
 14 Pd    0.00866   -0.02224   -0.01438
 15 Pd    0.04754    0.00214   -0.08610
 16 Pd    0.02245   -0.07920   -0.02429
 17 Pd    0.07134    0.02471   -0.20992
 18 Pd    0.01443    0.01505    0.08693
 19 Pd    0.02845    0.05103    0.08589
 20 Pd    0.04990   -0.03254    0.07964
 21 Pd   -0.02955   -0.01266    0.04045
 22 Au   -0.06832    0.01322    0.07344
 23 Pd   -0.08957   -0.01702   -0.04144
 24 Pd    0.03423    0.03620    0.02269
 25 Au    0.07615   -0.04554   -0.05302
 26 Au   -0.02356    0.00881   -0.12213
 27 Au   -0.11332   -0.01027    0.01703
 28 Pd   -0.04158    0.01911   -0.02596
 29 Au    0.04027    0.04966   -0.05059
 30 Pd   -0.01028    0.04005    0.00167
 31 Pd    0.01834   -0.06181   -0.01367
 32 Au   -0.00282   -0.00028    0.07106
 33 Pd    0.08442   -0.01932    0.01618
 34 Au    0.06342    0.06570    0.08759
 35 Pd    0.00707   -0.01477    0.05606
 36 Pd   -0.01045    0.03994   -0.01779
 37 Pd   -0.11421   -0.03637   -0.01906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356492    0.051052   10.166582    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104914    2.205157   10.148722    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574564    4.009040   10.874235    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791389    1.876330   10.897667    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251708    3.622609   11.605828    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464781    1.491167   11.610404    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948664    3.293825   12.539397    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170415    1.103069   12.547604    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679575    2.903895   13.341490    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885574    0.757575   13.366719    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.390247    2.554076   14.164722    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585965    0.373982   14.177715    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076140    2.183154   15.000858    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285736   -0.000815   14.999793    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790054    1.819673   15.819635    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592982    4.030168   15.825276    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493170    1.463520   16.635878    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316034    3.651783   16.603537    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223122    1.130419   17.516085    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999175    3.263188   17.544968    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879776    0.718367   18.258600    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664484    2.928315   18.247606    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.546704    0.409569   19.171601    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355401    2.586845   18.984159    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879384    4.366607   10.106248    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.697000    6.567048    9.965233    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.383231    6.229560   10.727258    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.015497    5.827248   11.633108    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749160    5.505902   12.519319    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.477857    5.141543   13.332670    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.184485    4.770097   14.163940    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652130    6.620037   15.002119    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.879505    4.379016   14.999769    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386882    6.233231   15.810413    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.140051    5.904538   16.728311    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.821403    5.497864   17.484457    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463872    5.125284   18.235230    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.086268    4.703471   18.988262    ( 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 03:16:30  -109.734511  -1.94
iter:   2 03:17:08  -109.726076  -2.37  -2.27
iter:   3 03:17:46  -109.812416c -2.88  -2.37
iter:   4 03:18:24  -109.156129  -3.31  -2.25
iter:   5 03:18:56  -109.098481  -3.98  -2.71
iter:   6 03:19:32  -109.090044c -4.07  -2.97
iter:   7 03:20:11  -109.087878c -4.26  -3.09
iter:   8 03:20:48  -109.085980c -4.63  -3.19
iter:   9 03:21:25  -109.084483c -4.84  -3.30
iter:  10 03:22:03  -109.085047c -4.87  -3.51
iter:  11 03:22:41  -109.085060c -5.35  -3.61
iter:  12 03:23:17  -109.084016c -5.65  -3.48
iter:  13 03:23:56  -109.083838c -5.65  -3.79
iter:  14 03:24:34  -109.083838c -5.96  -3.98
iter:  15 03:25:12  -109.083781c -6.17  -4.11c
iter:  16 03:25:49  -109.083752c -6.56  -4.19c
iter:  17 03:26:26  -109.083702c -6.67  -4.26c
iter:  18 03:27:04  -109.083781c -6.85  -4.24c
iter:  19 03:27:43  -109.083722c -7.02  -4.30c
iter:  20 03:28:18  -109.083754c -7.13  -4.51c
iter:  21 03:28:56  -109.083771c -7.36  -4.67c
iter:  22 03:29:34  -109.083788c -7.54c -4.78c

Converged after 22 iterations.

Dipole moment: (0.470241, 0.606619, -0.080251) |e|*Ang

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

Kinetic:       -191.578612
Potential:      +30.430001
External:        +0.000000
XC:             +55.786761
Entropy (-ST):   -2.064933
Local:           -2.689471
--------------------------
Free energy:   -110.116255
Extrapolated:  -109.083788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52196    1.42038
  0   283     -0.49952    1.32386
  0   284     -0.46602    1.16688
  0   285     -0.44824    1.07937

  1   282     -0.48313    1.24867
  1   283     -0.46893    1.18099
  1   284     -0.45295    1.10276
  1   285     -0.41916    0.93426


Fermi level: -0.43233

No gap

Forces in eV/Ang:
  0 Pd    0.02334   -0.00271   -0.02466
  1 Pd    0.04167   -0.00359    0.02463
  2 Pd   -0.00836    0.02328   -0.01139
  3 Pd   -0.01413   -0.01943    0.02764
  4 Pd   -0.02319   -0.00126    0.01860
  5 Pd   -0.00856   -0.02973    0.04285
  6 Pd   -0.01355    0.01954    0.06229
  7 Pd    0.02088    0.00067    0.04755
  8 Pd   -0.00085    0.06473   -0.00413
  9 Pd   -0.00345   -0.01730   -0.04845
 10 Au   -0.03500   -0.00206   -0.09761
 11 Pd   -0.01073    0.01454   -0.08053
 12 Pd    0.03486   -0.04269    0.03521
 13 Pd   -0.01764   -0.01671    0.03582
 14 Pd    0.00958   -0.04239   -0.01776
 15 Pd    0.03928   -0.02231   -0.04106
 16 Pd   -0.01444   -0.01731   -0.05853
 17 Pd   -0.00129    0.00970   -0.05977
 18 Pd    0.01133    0.01468   -0.00227
 19 Pd   -0.02779    0.06087   -0.01102
 20 Pd    0.03382    0.00544    0.03447
 21 Pd    0.03569   -0.00200    0.00569
 22 Au   -0.00355   -0.03550   -0.00514
 23 Pd   -0.07487   -0.02128   -0.00347
 24 Pd   -0.01198    0.07581    0.01904
 25 Au   -0.00859    0.01170    0.00920
 26 Au    0.02938   -0.02231   -0.02630
 27 Au    0.00109    0.00174    0.02450
 28 Pd   -0.02335   -0.01850    0.02208
 29 Au    0.01863    0.00195   -0.04212
 30 Pd   -0.00328    0.02493   -0.00838
 31 Pd    0.03051   -0.04970   -0.00873
 32 Au   -0.01225    0.03888    0.07756
 33 Pd    0.06000    0.00204   -0.01170
 34 Au   -0.01409    0.01313    0.03566
 35 Pd   -0.03097   -0.01869    0.00529
 36 Pd    0.01157   -0.02029   -0.02662
 37 Pd   -0.03616    0.01920    0.05109

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.365745    0.055200   10.170645    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.112795    2.205153   10.156914    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573079    4.011902   10.871517    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789349    1.875887   10.901620    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245136    3.620582   11.600323    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462062    1.488673   11.608463    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944915    3.297328   12.549772    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172164    1.101863   12.556471    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679530    2.910377   13.341551    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884975    0.755147   13.360459    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.386134    2.554099   14.151865    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584899    0.374911   14.166723    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080208    2.178107   15.007287    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283168   -0.003931   15.005469    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791191    1.814107   15.818771    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598597    4.027397   15.820210    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492198    1.459612   16.630013    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319772    3.652883   16.591405    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227649    1.134184   17.522131    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998365    3.269120   17.551463    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883803    0.717538   18.263942    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666333    2.927475   18.248030    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.542277    0.408492   19.177829    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343361    2.585373   18.976955    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879314    4.374082   10.111007    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.700012    6.565711    9.959278    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.385794    6.227084   10.712282    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.009466    5.825363   11.631942    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.744947    5.505194   12.520701    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.480433    5.142868   13.324795    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.184656    4.774164   14.163001    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.654680    6.614584   15.002192    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.878094    4.382680   15.011743    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396257    6.233532   15.810574    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.143872    5.909877   16.740202    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.821220    5.495562   17.488590    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463754    5.123649   18.230165    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.074172    4.701194   18.988122    ( 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 03:30:31  -109.158421  -2.82
iter:   2 03:31:08  -109.925708  -3.16  -2.80
iter:   3 03:31:46  -109.114490  -3.48  -2.26
iter:   4 03:32:24  -109.099778  -4.30  -3.06
iter:   5 03:33:01  -109.098371c -4.83  -3.36
iter:   6 03:33:38  -109.097280c -4.94  -3.43
iter:   7 03:34:17  -109.097016c -5.13  -3.58
iter:   8 03:34:55  -109.097061c -5.58  -3.71
iter:   9 03:35:33  -109.096810c -5.66  -3.83
iter:  10 03:36:10  -109.096857c -5.95  -3.88
iter:  11 03:36:47  -109.096674c -6.31  -4.03c
iter:  12 03:37:25  -109.096653c -6.51  -4.14c
iter:  13 03:38:04  -109.096604c -6.59  -4.24c
iter:  14 03:38:41  -109.096573c -6.76  -4.39c
iter:  15 03:39:20  -109.096610c -7.12  -4.46c
iter:  16 03:39:58  -109.096579c -7.50c -4.47c

Converged after 16 iterations.

Dipole moment: (0.109300, 0.551365, -0.074293) |e|*Ang

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

Kinetic:       -191.807453
Potential:      +30.584087
External:        +0.000000
XC:             +55.824265
Entropy (-ST):   -2.060062
Local:           -2.667448
--------------------------
Free energy:   -110.126610
Extrapolated:  -109.096579

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52493    1.42027
  0   283     -0.50222    1.32252
  0   284     -0.46921    1.16783
  0   285     -0.44947    1.07060

  1   282     -0.48424    1.23981
  1   283     -0.47017    1.17246
  1   284     -0.45546    1.10034
  1   285     -0.42177    0.93230


Fermi level: -0.43533

No gap

Forces in eV/Ang:
  0 Pd   -0.01992    0.00108   -0.02066
  1 Pd    0.01495    0.01492    0.01559
  2 Pd   -0.01090   -0.00515   -0.00675
  3 Pd    0.00309    0.01381    0.02310
  4 Pd    0.01553   -0.00844    0.01427
  5 Pd   -0.00027   -0.01466    0.02090
  6 Pd    0.00039    0.00578    0.03157
  7 Pd    0.00960   -0.00163    0.00297
  8 Pd   -0.03545    0.04119    0.00013
  9 Pd    0.01002   -0.00571   -0.02540
 10 Au    0.01674   -0.01084   -0.03050
 11 Pd   -0.01923    0.01597   -0.04862
 12 Pd    0.00378   -0.02222    0.01048
 13 Pd   -0.00783    0.01626    0.01888
 14 Pd   -0.00082   -0.00621   -0.01151
 15 Pd    0.01069   -0.00829   -0.02020
 16 Pd    0.00086    0.00846   -0.04999
 17 Pd   -0.01309   -0.01408   -0.00082
 18 Pd    0.00029    0.00503   -0.01438
 19 Pd   -0.01280    0.02396   -0.00881
 20 Pd    0.00555    0.01040   -0.00729
 21 Pd    0.00602   -0.00018   -0.02249
 22 Au    0.00863   -0.02994   -0.01503
 23 Pd   -0.02493   -0.01594   -0.00078
 24 Pd   -0.01591    0.02949    0.01542
 25 Au   -0.00234    0.01019    0.02554
 26 Au    0.01860   -0.02408   -0.01035
 27 Au    0.02975    0.01207    0.01508
 28 Pd   -0.00758   -0.01385    0.03195
 29 Au    0.01261    0.02014   -0.02098
 30 Pd   -0.00438   -0.00247   -0.00125
 31 Pd    0.03894   -0.03308    0.00879
 32 Au   -0.00269   -0.00131    0.04309
 33 Pd    0.01213   -0.00042   -0.02559
 34 Au   -0.03381    0.01344    0.03015
 35 Pd   -0.00089   -0.00217    0.00082
 36 Pd   -0.00613   -0.01785   -0.02837
 37 Pd   -0.01095    0.00427    0.04841

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.366303    0.057218   10.169681    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.117613    2.207424   10.162071    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571204    4.012282   10.869699    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789135    1.877784   10.906134    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244710    3.618784   11.599869    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461017    1.485931   11.610067    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943482    3.299442   12.557823    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173950    1.100824   12.559883    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674773    2.918083   13.341742    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886296    0.753103   13.354448    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.387239    2.553071   14.143327    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581915    0.377117   14.155910    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081918    2.173830   15.011083    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281205   -0.003072   15.010085    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791409    1.811876   15.817255    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601787    4.025297   15.815684    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492061    1.459230   16.621560    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319672    3.651318   16.586917    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229391    1.136126   17.522685    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996753    3.274174   17.552957    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885873    0.718600   18.264654    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667271    2.927004   18.244843    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.541579    0.404325   19.178211    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.335891    2.582717   18.973935    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877248    4.380201   10.114792    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.701444    6.566329    9.960627    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.388773    6.222875   10.705199    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.010954    5.826469   11.633507    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742645    5.503457   12.525383    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.483141    5.146048   13.318463    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.184276    4.775111   14.162616    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660604    6.608169   15.003736    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.876998    4.383503   15.022131    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401321    6.233590   15.807567    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.140913    5.913843   16.748691    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.821422    5.494580   17.490284    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.462645    5.120904   18.224377    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.068031    4.700480   18.994324    ( 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 03:40:55  -109.129225  -3.10
iter:   2 03:41:32  -109.498026  -3.50  -2.96
iter:   3 03:42:10  -109.110289  -3.81  -2.40
iter:   4 03:42:49  -109.104863  -4.71  -3.21
iter:   5 03:43:28  -109.103928c -5.21  -3.47
iter:   6 03:44:05  -109.103583c -5.26  -3.57
iter:   7 03:44:44  -109.103601c -5.43  -3.76
iter:   8 03:45:23  -109.103908c -5.85  -3.90
iter:   9 03:46:01  -109.103517c -6.04  -3.88
iter:  10 03:46:39  -109.103494c -6.13  -4.08c
iter:  11 03:47:16  -109.103352c -6.47  -4.19c
iter:  12 03:47:55  -109.103317c -6.69  -4.33c
iter:  13 03:48:33  -109.103264c -6.98  -4.42c
iter:  14 03:49:10  -109.103250c -7.01  -4.57c
iter:  15 03:49:47  -109.103315c -7.39  -4.69c
iter:  16 03:50:25  -109.103277c -7.56c -4.58c

Converged after 16 iterations.

Dipole moment: (-0.407989, 0.432382, -0.060236) |e|*Ang

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

Kinetic:       -191.631108
Potential:      +30.442383
External:        +0.000000
XC:             +55.793671
Entropy (-ST):   -2.057932
Local:           -2.679257
--------------------------
Free energy:   -110.132243
Extrapolated:  -109.103277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52508    1.42106
  0   283     -0.50252    1.32407
  0   284     -0.47018    1.17276
  0   285     -0.44821    1.06455

  1   282     -0.48268    1.23266
  1   283     -0.47092    1.17632
  1   284     -0.45419    1.09429
  1   285     -0.42140    0.93069


Fermi level: -0.43528

No gap

Forces in eV/Ang:
  0 Pd   -0.00608    0.00782   -0.00394
  1 Pd    0.00366    0.00741    0.01490
  2 Pd   -0.00318   -0.00985   -0.00617
  3 Pd    0.00560    0.01287    0.00996
  4 Pd    0.01944   -0.00257   -0.00301
  5 Pd   -0.00449    0.00426   -0.00051
  6 Pd   -0.00207   -0.00012    0.02192
  7 Pd    0.01621   -0.01287   -0.01205
  8 Pd   -0.01084    0.01727    0.01070
  9 Pd   -0.00402    0.00746    0.00621
 10 Au    0.00676    0.00517    0.00255
 11 Pd   -0.00568    0.01791   -0.01573
 12 Pd    0.00633   -0.02228    0.00209
 13 Pd    0.00590   -0.00261    0.01285
 14 Pd   -0.00443   -0.00821   -0.01626
 15 Pd    0.01002   -0.00407   -0.02542
 16 Pd   -0.00386    0.00743   -0.02644
 17 Pd   -0.00169   -0.00678    0.01946
 18 Pd    0.00305   -0.00331   -0.00862
 19 Pd   -0.01268    0.00026    0.00702
 20 Pd    0.00016    0.00713   -0.01608
 21 Pd   -0.00423   -0.01195   -0.02135
 22 Au   -0.00240   -0.00572   -0.01620
 23 Pd   -0.00540   -0.01345   -0.01187
 24 Pd   -0.00516    0.00829    0.01353
 25 Au   -0.01292    0.01028    0.01830
 26 Au    0.01567   -0.01639   -0.01787
 27 Au    0.01833    0.00739    0.01295
 28 Pd   -0.00309    0.00387    0.03401
 29 Au    0.00635   -0.00049   -0.00246
 30 Pd    0.00490    0.00499    0.00938
 31 Pd    0.01601   -0.00469   -0.00250
 32 Au   -0.01822    0.00327    0.01518
 33 Pd    0.00248    0.00147   -0.03023
 34 Au   -0.01368    0.00364    0.01559
 35 Pd    0.00123    0.01324    0.00533
 36 Pd   -0.00299   -0.01028   -0.02212
 37 Pd   -0.01558   -0.01376    0.02148

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.238    17.238   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     77.255    77.255   1.5% ||
Hamiltonian:                                12.762     0.088   0.0% |
 Atomic:                                     1.686     0.801   0.0% |
  XC Correction:                             0.885     0.885   0.0% |
 Calculate atomic Hamiltonians:              6.489     6.489   0.1% |
 Communicate:                                0.224     0.224   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 4.228     4.228   0.1% |
LCAO initialization:                        57.679     0.380   0.0% |
 LCAO eigensolver:                           4.353     0.003   0.0% |
  Calculate projections:                     0.025     0.025   0.0% |
  DenseAtomicCorrection:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                 0.097     0.097   0.0% |
  Orbital Layouts:                           0.248     0.248   0.0% |
  Potential matrix:                          3.924     3.924   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              51.846    51.846   1.0% |
 Set positions (LCAO WFS):                   1.099     0.255   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.561     0.561   0.0% |
  ST tci:                                    0.216     0.216   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.371     0.371   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                5104.927     8.649   0.2% |
 Davidson:                                4405.221   814.501  15.4% |-----|
  Apply H:                                 505.198   494.660   9.3% |---|
   HMM T:                                   10.538    10.538   0.2% |
  Subspace diag:                           797.187     0.039   0.0% |
   calc_h_matrix:                          604.176   113.469   2.1% ||
    Apply H:                               490.707   479.552   9.0% |---|
     HMM T:                                 11.155    11.155   0.2% |
   diagonalize:                             14.393    14.393   0.3% |
   rotate_psi:                             178.578   178.578   3.4% ||
  calc. matrices:                         1652.384   659.484  12.4% |----|
   Apply H:                                992.900   972.114  18.3% |------|
    HMM T:                                  20.786    20.786   0.4% |
  diagonalize:                             340.816   340.816   6.4% |--|
  rotate_psi:                              295.135   295.135   5.6% |-|
 Density:                                  415.612     0.007   0.0% |
  Atomic density matrices:                   1.267     1.267   0.0% |
  Mix:                                     172.695   172.695   3.3% ||
  Multipole moments:                         0.092     0.092   0.0% |
  Pseudo density:                          241.552   241.544   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              259.008     1.711   0.0% |
  Atomic:                                   37.650    18.454   0.3% |
   XC Correction:                           19.196    19.196   0.4% |
  Calculate atomic Hamiltonians:           128.367   128.367   2.4% ||
  Communicate:                               3.970     3.970   0.1% |
  Poisson:                                   1.007     1.007   0.0% |
  XC 3D grid:                               86.303    86.303   1.6% ||
 Orthonormalize:                            16.436     0.003   0.0% |
  calc_s_matrix:                             2.417     2.417   0.0% |
  inverse-cholesky:                          0.452     0.452   0.0% |
  projections:                               9.550     9.550   0.2% |
  rotate_psi_s:                              4.014     4.014   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      29.585    29.585   0.6% |
-------------------------------------------------------------------
Total:                                              5299.853 100.0%

Memory usage: 901.98 MiB
Date: Mon Mar 27 03:50:38 2023
