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

User:   lacmarco@node028.cluster
Date:   Sat Mar 25 01:42:50 2023
Arch:   x86_64
Pid:    67081
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: 172.21 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             Pd    Pd          
              Pd      Pd     Au                
        Au             Pd             Au       
                PPd             Pd             
           Pd             Au                   
                   PPd    Pd                   
              Pd    Pd       Au    Pd          
              Pd      Au     Au                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 01:45:23  -140.326654
iter:   2 01:46:15  -131.673367  -1.31  -1.21
iter:   3 01:47:09  -135.594195  -1.50  -1.27
iter:   4 01:47:57  -138.512123  -1.10  -1.26
iter:   5 01:48:48  -124.606026  -0.66  -1.29
iter:   6 01:49:38  -115.640272  -1.59  -1.67
iter:   7 01:50:33  -110.729876  -1.76  -1.79
iter:   8 01:51:11  -110.121677  -2.49  -1.83
iter:   9 01:52:02  -111.240209  -2.25  -1.90
iter:  10 01:52:40  -109.113354  -2.30  -1.92
iter:  11 01:53:24  -108.854047  -2.70  -2.12
iter:  12 01:54:06  -108.864290c -3.04  -2.17
iter:  13 01:54:46  -108.679288c -3.28  -2.20
iter:  14 01:55:30  -108.543578  -2.94  -2.26
iter:  15 01:56:08  -108.664089c -3.11  -2.37
iter:  16 01:56:52  -108.566433c -3.65  -2.38
iter:  17 01:57:30  -108.508267c -3.76  -2.44
iter:  18 01:58:14  -108.511294c -3.62  -2.59
iter:  19 01:58:51  -108.500840c -4.09  -2.66
iter:  20 01:59:36  -108.493377c -4.22  -2.71
iter:  21 02:00:12  -108.493055c -4.19  -2.82
iter:  22 02:00:54  -108.506540c -4.39  -2.96
iter:  23 02:01:30  -108.490952c -4.66  -2.95
iter:  24 02:02:12  -108.486938c -4.90  -3.10
iter:  25 02:02:52  -108.485815c -4.84  -3.33
iter:  26 02:03:32  -108.484851c -5.23  -3.48
iter:  27 02:04:15  -108.485064c -6.04  -3.70
iter:  28 02:04:52  -108.484786c -5.78  -3.74
iter:  29 02:05:35  -108.485204c -5.87  -3.85
iter:  30 02:06:13  -108.484974c -6.56  -3.95
iter:  31 02:06:55  -108.485116c -6.67  -3.94
iter:  32 02:07:33  -108.485164c -6.90  -4.15c
iter:  33 02:08:16  -108.485191c -6.78  -4.25c
iter:  34 02:08:53  -108.485187c -7.01  -4.44c
iter:  35 02:09:36  -108.485120c -7.53c -4.57c

Converged after 35 iterations.

Dipole moment: (0.244610, 1.075617, -0.132681) |e|*Ang

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

Kinetic:       -178.770706
Potential:      +20.165535
External:        +0.000000
XC:             +53.871356
Entropy (-ST):   -2.093434
Local:           -2.704589
--------------------------
Free energy:   -109.531837
Extrapolated:  -108.485120

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.45728    1.42234
  0   283     -0.43411    1.32275
  0   284     -0.40559    1.18976
  0   285     -0.39215    1.12424

  1   282     -0.43999    1.34881
  1   283     -0.43213    1.31384
  1   284     -0.38848    1.10616
  1   285     -0.36719    1.00009


Fermi level: -0.36717

No gap

Forces in eV/Ang:
  0 Pd    0.33620    0.11120    0.45300
  1 Pd    0.14710   -0.20602    0.18551
  2 Pd   -0.21740   -0.02741    0.04184
  3 Pd    0.03777    0.13272   -0.01380
  4 Au   -0.43725   -0.43281   -0.83719
  5 Pd   -0.12512    0.13750   -0.26420
  6 Au    0.37064   -0.34391   -0.09901
  7 Pd   -0.05000   -0.13984   -0.07526
  8 Pd    0.16895   -0.03518    0.07347
  9 Pd    0.01046    0.00693    0.08011
 10 Pd   -0.21053   -0.17851    0.32063
 11 Pd   -0.04398    0.35331    0.28539
 12 Pd   -0.16055   -0.15731   -0.08045
 13 Pd    0.00030    0.27408    0.15184
 14 Pd    0.27520    0.14103   -0.28808
 15 Pd    0.04936   -0.19111   -0.00758
 16 Pd    0.10977    0.00256    0.05729
 17 Pd   -0.10018   -0.05792    0.16589
 18 Pd   -0.32567    0.00666    0.30128
 19 Au   -0.01864    0.21548    0.60821
 20 Au    0.01172   -0.04515    0.64966
 21 Pd    0.26791   -0.00153   -0.05470
 22 Pd    0.14743   -0.01481   -0.24858
 23 Pd   -0.15962   -0.00674   -0.46404
 24 Pd    0.16043    0.00358    0.02275
 25 Pd   -0.12022   -0.00677    0.04583
 26 Au   -0.22121    0.14640   -0.59346
 27 Au    0.14122    0.31798   -0.71711
 28 Pd    0.19614    0.04141   -0.11240
 29 Pd   -0.23122   -0.09372    0.17033
 30 Au   -0.13456    0.13259    0.57317
 31 Au   -0.13604   -0.13523   -0.24979
 32 Pd    0.17284   -0.01451    0.02418
 33 Pd    0.21570   -0.03693    0.00119
 34 Pd    0.10723    0.29235    0.34207
 35 Pd    0.02497   -0.07438    0.10943
 36 Pd    0.10067   -0.12163   -0.05736
 37 Pd   -0.36072    0.00324   -0.52320

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313269    0.011120   10.114314    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089192    2.177610   10.087565    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565660    4.027314   10.892424    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796345    1.845115   10.886859    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.235924    3.620406   11.623745    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472305    1.479225   11.681045    ( 0.0000,  0.0000,  0.0000)
   6 Au     9.008962    3.262927   12.516788    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172065    1.085122   12.519164    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706879    2.927431   13.353262    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896197    0.733430   13.353926    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361180    2.546729   14.197203    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583002    0.401699   14.193679    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058427    2.182481   14.976321    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279678    0.027408   14.999549    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.820088    1.845946   15.774782    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592336    4.010945   15.802832    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495793    1.465731   16.628545    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.269631    3.657895   16.639405    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.144498    1.099772   17.472169    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.970034    3.318866   17.502862    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.896323    0.728223   18.326232    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.716775    2.930797   18.255796    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602143    0.364888   19.055633    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366271    2.563907   19.034088    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885357    4.396782   10.071289    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.652125    6.593959   10.073597    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.360112    6.242908   10.828893    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.088603    5.893697   11.635753    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.786345    5.499671   12.515450    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.461695    5.119789   13.362948    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.163609    4.776051   14.222457    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.650543    6.581113   14.959387    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886598    4.394973   14.986784    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.403803    6.224574   15.803710    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.085205    5.891133   16.657023    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.769228    5.488092   17.452984    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.494883    5.116999   18.255530    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.140994    4.763117   19.028171    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 02:10:58  -117.510665  -1.27
iter:   2 02:11:37  -155.101704  -1.03  -1.74
iter:   3 02:12:21  -114.452518  -1.60  -1.37
iter:   4 02:13:06  -110.100501  -2.08  -1.90
iter:   5 02:13:46  -109.267216  -2.65  -2.18
iter:   6 02:14:30  -109.347923  -2.95  -2.36
iter:   7 02:15:10  -108.957882  -2.90  -2.27
iter:   8 02:15:54  -108.872428  -3.81  -2.54
iter:   9 02:16:34  -108.846675c -3.65  -2.68
iter:  10 02:17:18  -108.831694c -3.79  -2.75
iter:  11 02:18:00  -108.826468c -4.40  -2.91
iter:  12 02:18:42  -108.829350c -4.44  -2.99
iter:  13 02:19:27  -108.827516c -4.76  -2.95
iter:  14 02:20:07  -108.819637c -4.47  -3.03
iter:  15 02:20:51  -108.819684c -4.83  -3.28
iter:  16 02:21:31  -108.819225c -5.20  -3.35
iter:  17 02:22:17  -108.818940c -5.06  -3.51
iter:  18 02:22:57  -108.818425c -5.46  -3.67
iter:  19 02:23:43  -108.818886c -5.63  -3.79
iter:  20 02:24:29  -108.817950c -5.96  -3.75
iter:  21 02:25:10  -108.818071c -6.29  -4.02c
iter:  22 02:25:56  -108.817935c -6.46  -4.09c
iter:  23 02:26:37  -108.817881c -6.82  -4.22c
iter:  24 02:27:22  -108.817930c -6.93  -4.31c
iter:  25 02:28:03  -108.817977c -6.92  -4.35c
iter:  26 02:28:48  -108.818000c -7.11  -4.54c
iter:  27 02:29:33  -108.818112c -7.24  -4.65c
iter:  28 02:30:14  -108.818022c -7.78c -4.61c

Converged after 28 iterations.

Dipole moment: (1.584122, 0.047465, -0.012464) |e|*Ang

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

Kinetic:       -184.295330
Potential:      +24.737761
External:        +0.000000
XC:             +54.482569
Entropy (-ST):   -2.091832
Local:           -2.697106
--------------------------
Free energy:   -109.863938
Extrapolated:  -108.818022

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.47068    1.43560
  0   283     -0.43768    1.29294
  0   284     -0.41256    1.17439
  0   285     -0.39936    1.10974

  1   282     -0.44907    1.34410
  1   283     -0.43324    1.27253
  1   284     -0.39563    1.09130
  1   285     -0.37355    0.98112


Fermi level: -0.37732

No gap

Forces in eV/Ang:
  0 Pd    0.26273    0.14854   -0.00116
  1 Pd    0.16625   -0.11259    0.04138
  2 Pd   -0.13166    0.03574   -0.02686
  3 Pd    0.08294    0.02055   -0.09852
  4 Au    0.02036    0.09454   -0.22405
  5 Pd   -0.18780    0.00964   -0.13584
  6 Au   -0.22577    0.23003    0.09718
  7 Pd   -0.01588    0.12571    0.14258
  8 Pd    0.09857    0.01024   -0.03459
  9 Pd    0.09903   -0.07561    0.00896
 10 Pd    0.05199    0.04742   -0.03828
 11 Pd    0.03832   -0.12417   -0.11024
 12 Pd   -0.00847    0.05531    0.09085
 13 Pd   -0.07949   -0.07087   -0.02751
 14 Pd   -0.12996   -0.00011    0.14828
 15 Pd    0.03373    0.02465    0.05725
 16 Pd    0.00630   -0.04531    0.02015
 17 Pd    0.05772   -0.06647   -0.02254
 18 Pd    0.09239   -0.00901    0.21769
 19 Au    0.09197   -0.10409    0.23551
 20 Au   -0.05514    0.01422    0.14027
 21 Pd    0.02702   -0.04172   -0.05810
 22 Pd    0.06038    0.03184   -0.10281
 23 Pd   -0.09899   -0.02885   -0.15210
 24 Pd    0.09954   -0.06161   -0.04000
 25 Pd    0.01412   -0.00662   -0.00485
 26 Au   -0.03650   -0.01980   -0.16751
 27 Au   -0.35328   -0.29221    0.11493
 28 Pd   -0.07747   -0.02113   -0.04944
 29 Pd    0.18017   -0.05745   -0.08649
 30 Au    0.11328   -0.06194   -0.32929
 31 Au    0.05238    0.11870    0.25183
 32 Pd   -0.08649   -0.04801    0.04213
 33 Pd   -0.14089    0.10490    0.09199
 34 Pd    0.20357    0.10978    0.19841
 35 Pd    0.09276    0.00390    0.03635
 36 Pd   -0.04451    0.01470   -0.04979
 37 Pd   -0.27523    0.04281   -0.20401

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.348515    0.029097   10.125395    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109872    2.160974   10.096394    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.546788    4.030300   10.890704    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805781    1.850504   10.876418    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.227201    3.619397   11.580079    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449959    1.483612   11.660587    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.994979    3.278007   12.524303    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169201    1.094551   12.531920    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721160    2.927611   13.351532    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906608    0.725850   13.356825    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361305    2.547177   14.201206    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585843    0.397704   14.189433    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053589    2.184263   14.983646    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271537    0.026918   15.000483    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813568    1.849421   15.782861    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597014    4.008747   15.808514    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499153    1.461149   16.632028    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.273072    3.649648   16.641196    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.145919    1.099013   17.501935    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.979001    3.313522   17.542043    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.890960    0.728564   18.356674    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.726169    2.926482   18.248488    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.611978    0.367787   19.038948    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.352176    2.560783   19.007023    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.899528    4.390554   10.067750    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650600    6.593114   10.074233    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.350900    6.244498   10.797048    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.055877    5.871601   11.629807    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.783252    5.498529   12.507602    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.474449    5.111583   13.358292    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.171895    4.772979   14.202869    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.652550    6.589939   14.979029    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882004    4.389693   14.991701    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394692    6.234415   15.813169    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.108726    5.909615   16.685821    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779355    5.486654   17.459416    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.492810    5.115499   18.249008    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.103859    4.767585   18.994322    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 02:31:20  -112.481204  -1.88
iter:   2 02:32:05  -137.022158  -1.36  -1.92
iter:   3 02:33:29  -112.120777  -1.91  -1.52
iter:   4 02:34:30  -109.398780  -2.43  -2.06
iter:   5 02:35:21  -109.034268  -3.10  -2.50
iter:   6 02:36:05  -109.036874  -3.85  -2.71
iter:   7 02:36:42  -108.952599c -3.62  -2.72
iter:   8 02:37:22  -108.948493c -4.58  -2.96
iter:   9 02:37:57  -108.940910c -4.23  -3.02
iter:  10 02:38:37  -108.939537c -4.66  -3.24
iter:  11 02:39:16  -108.940043c -5.13  -3.34
iter:  12 02:39:48  -108.946754c -5.02  -3.36
iter:  13 02:40:21  -108.937851c -5.23  -3.11
iter:  14 02:40:56  -108.937442c -5.29  -3.56
iter:  15 02:41:35  -108.937368c -5.63  -3.66
iter:  16 02:42:16  -108.937279c -6.01  -3.79
iter:  17 02:42:58  -108.937248c -5.97  -3.92
iter:  18 02:43:44  -108.937250c -6.11  -4.08c
iter:  19 02:44:32  -108.937027c -6.47  -4.17c
iter:  20 02:45:20  -108.937264c -6.75  -4.16c
iter:  21 02:46:07  -108.937070c -7.12  -4.27c
iter:  22 02:46:42  -108.937080c -7.13  -4.47c
iter:  23 02:47:14  -108.937096c -7.45c -4.58c

Converged after 23 iterations.

Dipole moment: (1.702601, -0.648956, 0.069734) |e|*Ang

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

Kinetic:       -186.259098
Potential:      +26.238340
External:        +0.000000
XC:             +54.818813
Entropy (-ST):   -2.078883
Local:           -2.695710
--------------------------
Free energy:   -109.976537
Extrapolated:  -108.937096

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.48226    1.44848
  0   283     -0.44105    1.26987
  0   284     -0.41821    1.16111
  0   285     -0.40417    1.09209

  1   282     -0.45659    1.34032
  1   283     -0.43823    1.25675
  1   284     -0.40215    1.08208
  1   285     -0.38101    0.97655


Fermi level: -0.38570

No gap

Forces in eV/Ang:
  0 Pd    0.11529    0.07378    0.06000
  1 Pd    0.16769   -0.02799    0.02559
  2 Pd   -0.01121    0.05330   -0.04045
  3 Pd   -0.02606    0.01871   -0.01472
  4 Au   -0.03258    0.00794   -0.15454
  5 Pd   -0.01038   -0.05873   -0.05991
  6 Au   -0.05277    0.04593    0.03404
  7 Pd   -0.09468    0.04062    0.13225
  8 Pd   -0.04316    0.01347    0.00513
  9 Pd    0.04348   -0.00039    0.00095
 10 Pd    0.07192    0.05139   -0.10570
 11 Pd   -0.00174   -0.10134   -0.09414
 12 Pd    0.02682    0.02752    0.13539
 13 Pd    0.00827   -0.08772   -0.00614
 14 Pd   -0.09867   -0.01644    0.11217
 15 Pd    0.00915    0.04709   -0.02122
 16 Pd   -0.01254   -0.06564   -0.12734
 17 Pd    0.12503    0.01843   -0.20100
 18 Pd    0.14657    0.01092    0.12544
 19 Au    0.04262   -0.04599    0.11384
 20 Au   -0.01766    0.03113    0.11141
 21 Pd   -0.06057   -0.03488   -0.02189
 22 Pd   -0.01733    0.04283   -0.00431
 23 Pd   -0.04524   -0.01089    0.01932
 24 Pd   -0.01340   -0.01938   -0.02270
 25 Pd    0.06018    0.00578    0.01853
 26 Au   -0.04172   -0.04489   -0.10079
 27 Au   -0.12865   -0.05699   -0.02605
 28 Pd   -0.08963    0.04426    0.08143
 29 Pd    0.10920    0.01188   -0.06243
 30 Au   -0.00859    0.00330   -0.04791
 31 Au    0.00512    0.03184    0.10110
 32 Pd   -0.03442    0.00035    0.08672
 33 Pd   -0.00799   -0.00257   -0.02143
 34 Pd    0.12302   -0.05992   -0.00690
 35 Pd    0.06101   -0.02998    0.03669
 36 Pd   -0.10639    0.05215   -0.03119
 37 Pd   -0.15788    0.02896   -0.03659

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.387853    0.050657   10.146576    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.148067    2.145902   10.107201    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.533181    4.039712   10.884117    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806539    1.857873   10.869091    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.211674    3.613894   11.523368    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.436231    1.478328   11.637857    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.985592    3.287203   12.531704    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152164    1.103280   12.557628    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.723344    2.929315   13.352618    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918427    0.722407   13.359472    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369689    2.552924   14.190970    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586233    0.384961   14.176727    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053279    2.187151   15.007280    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269110    0.016789   15.002148    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798953    1.850466   15.800144    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601331    4.012415   15.807653    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500307    1.448687   16.614295    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292994    3.647937   16.612602    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165043    1.100491   17.539855    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.989598    3.306920   17.586917    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.885871    0.732995   18.397751    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724790    2.918954   18.240869    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.615896    0.375686   19.026984    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.336215    2.557525   18.990900    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906250    4.384675   10.062861    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657681    6.593543   10.078127    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.336844    6.240249   10.757825    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.022527    5.857054   11.612517    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.770491    5.505617   12.515256    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494236    5.108331   13.348746    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.172383    4.774021   14.194623    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.652303    6.597068   15.000426    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.876958    4.387112   15.008043    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392380    6.237992   15.814138    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.140572    5.912870   16.702934    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794032    5.480163   17.469772    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476474    5.121299   18.240238    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.056552    4.774271   18.965368    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 02:48:08  -110.486611  -1.81
iter:   2 02:48:52  -118.048443  -1.87  -2.12
iter:   3 02:49:34  -109.997982  -2.28  -1.79
iter:   4 02:50:09  -109.093959  -2.91  -2.25
iter:   5 02:50:41  -109.078269  -3.37  -2.71
iter:   6 02:51:20  -109.054959c -3.86  -2.71
iter:   7 02:52:00  -109.028631c -4.30  -2.82
iter:   8 02:52:43  -109.017923c -4.06  -2.97
iter:   9 02:53:17  -109.016593c -4.74  -3.20
iter:  10 02:53:59  -109.014960c -4.73  -3.31
iter:  11 02:54:47  -109.014760c -5.12  -3.47
iter:  12 02:55:38  -109.013991c -5.33  -3.46
iter:  13 02:56:23  -109.013420c -5.71  -3.68
iter:  14 02:57:18  -109.013452c -5.79  -3.67
iter:  15 02:58:16  -109.013336c -5.86  -3.90
iter:  16 02:58:58  -109.013446c -6.16  -4.03c
iter:  17 02:59:48  -109.013502c -6.58  -4.12c
iter:  18 03:00:24  -109.013427c -6.83  -4.17c
iter:  19 03:01:05  -109.013580c -6.81  -4.19c
iter:  20 03:01:59  -109.013501c -6.94  -4.26c
iter:  21 03:02:34  -109.013604c -7.28  -4.39c
iter:  22 03:03:15  -109.013521c -7.29  -4.42c
iter:  23 03:04:05  -109.013523c -7.19  -4.56c
iter:  24 03:04:39  -109.013522c -7.63c -4.74c

Converged after 24 iterations.

Dipole moment: (1.399776, -1.200214, 0.135328) |e|*Ang

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

Kinetic:       -189.022242
Potential:      +28.450131
External:        +0.000000
XC:             +55.271482
Entropy (-ST):   -2.057270
Local:           -2.684257
--------------------------
Free energy:   -110.042157
Extrapolated:  -109.013522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49765    1.45372
  0   283     -0.45216    1.25610
  0   284     -0.43176    1.15858
  0   285     -0.41554    1.07869

  1   282     -0.47092    1.34147
  1   283     -0.44992    1.24562
  1   284     -0.41499    1.07595
  1   285     -0.39286    0.96547


Fermi level: -0.39977

No gap

Forces in eV/Ang:
  0 Pd   -0.02496    0.00449    0.02475
  1 Pd    0.06575    0.04873    0.00444
  2 Pd    0.01848    0.01696   -0.00018
  3 Pd    0.00730   -0.00448    0.05097
  4 Au    0.02055   -0.06749   -0.06688
  5 Pd    0.03601   -0.04014    0.01492
  6 Au   -0.01330   -0.03381    0.04371
  7 Pd   -0.01696    0.01617    0.05422
  8 Pd   -0.05943    0.01775    0.02976
  9 Pd   -0.04114    0.03050    0.02674
 10 Pd   -0.00792    0.00007   -0.11178
 11 Pd   -0.02209    0.01960   -0.07713
 12 Pd    0.06145   -0.02086    0.04164
 13 Pd    0.04097   -0.02739    0.01868
 14 Pd    0.00752   -0.04214    0.01413
 15 Pd    0.01663   -0.01733   -0.07693
 16 Pd    0.04444    0.00541   -0.10615
 17 Pd    0.00583    0.00224   -0.03946
 18 Pd    0.03535    0.03561    0.02808
 19 Au   -0.05371    0.05464    0.04320
 20 Au    0.02917    0.00771    0.07135
 21 Pd   -0.03422   -0.02446    0.00697
 22 Pd   -0.04026    0.01051    0.01339
 23 Pd    0.01404    0.03258   -0.00377
 24 Pd   -0.07294    0.05051    0.01062
 25 Pd    0.01892    0.00222    0.05962
 26 Au    0.01968   -0.02081   -0.03664
 27 Au    0.03466    0.01498   -0.05398
 28 Pd   -0.03684    0.03506    0.08503
 29 Pd   -0.04913    0.04374   -0.05412
 30 Au    0.02177    0.01202   -0.02238
 31 Au    0.02148   -0.03424   -0.02157
 32 Pd    0.00511   -0.01080    0.05756
 33 Pd    0.03188   -0.01641   -0.03225
 34 Pd    0.00446   -0.07358   -0.07058
 35 Pd   -0.00430   -0.02372    0.05286
 36 Pd   -0.06156   -0.00148   -0.03259
 37 Pd   -0.02645   -0.00234    0.05304

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.396001    0.057137   10.153868    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.164549    2.147000   10.110549    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.530461    4.043555   10.882872    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809149    1.859138   10.872391    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.210968    3.605328   11.500911    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.434888    1.473450   11.633264    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.979895    3.287394   12.539363    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147406    1.108194   12.569887    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718868    2.931738   13.355951    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916901    0.724256   13.363463    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370089    2.553957   14.176588    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584183    0.384551   14.164746    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059912    2.185509   15.016797    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272257    0.011793   15.004622    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796476    1.846025   15.805861    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604679    4.010630   15.799328    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506275    1.446864   16.599766    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297054    3.646575   16.604216    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172408    1.104816   17.553238    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.986175    3.311429   17.604396    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.887729    0.734616   18.416511    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.721897    2.914256   18.239451    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.613183    0.378525   19.024292    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.333439    2.560451   18.983975    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900746    4.388843   10.062834    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660743    6.593723   10.085861    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.335925    6.237321   10.743169    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.016302    5.852677   11.603415    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.763629    5.510520   12.525194    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493472    5.111784   13.339988    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.176664    4.774921   14.186790    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.655340    6.595612   15.004421    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875910    4.384551   15.017967    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394063    6.238282   15.812075    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.149404    5.907460   16.701505    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.797239    5.476276   17.478519    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466450    5.121750   18.234064    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.040870    4.775669   18.962406    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 03:06:19  -109.121263  -2.62
iter:   2 03:07:10  -110.389298  -2.95  -2.70
iter:   3 03:07:51  -109.057068  -3.28  -2.16
iter:   4 03:08:28  -109.039348  -4.10  -2.98
iter:   5 03:09:00  -109.036604c -4.69  -3.19
iter:   6 03:09:31  -109.035195c -4.74  -3.31
iter:   7 03:10:02  -109.035013c -4.96  -3.46
iter:   8 03:10:36  -109.034521c -5.41  -3.63
iter:   9 03:11:07  -109.036607c -5.41  -3.73
iter:  10 03:11:43  -109.034209c -5.75  -3.56
iter:  11 03:12:19  -109.034181c -5.97  -3.93
iter:  12 03:12:56  -109.034194c -6.31  -4.04c
iter:  13 03:13:32  -109.034036c -6.35  -4.10c
iter:  14 03:14:07  -109.034037c -6.57  -4.28c
iter:  15 03:14:45  -109.033938c -6.75  -4.35c
iter:  16 03:15:21  -109.034211c -7.01  -4.30c
iter:  17 03:15:57  -109.034054c -7.04  -4.31c
iter:  18 03:16:36  -109.034030c -7.48c -4.58c

Converged after 18 iterations.

Dipole moment: (0.945248, -1.262276, 0.141936) |e|*Ang

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

Kinetic:       -189.669095
Potential:      +28.932430
External:        +0.000000
XC:             +55.402761
Entropy (-ST):   -2.050100
Local:           -2.675076
--------------------------
Free energy:   -110.059080
Extrapolated:  -109.034030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50181    1.45376
  0   283     -0.45693    1.25897
  0   284     -0.43703    1.16402
  0   285     -0.41920    1.07620

  1   282     -0.47591    1.34515
  1   283     -0.45327    1.24184
  1   284     -0.41819    1.07119
  1   285     -0.39650    0.96290


Fermi level: -0.40393

No gap

Forces in eV/Ang:
  0 Pd   -0.02701    0.01906    0.00927
  1 Pd    0.02588    0.02857    0.00110
  2 Pd    0.00141   -0.00493    0.01722
  3 Pd    0.00829    0.01690    0.06406
  4 Au    0.01018   -0.03937   -0.04128
  5 Pd    0.02746   -0.00473    0.00957
  6 Au    0.02697   -0.02876    0.00318
  7 Pd    0.01187   -0.01602   -0.00923
  8 Pd   -0.05000    0.01653    0.00222
  9 Pd   -0.03145    0.01998    0.00183
 10 Pd    0.00513    0.01749   -0.06272
 11 Pd   -0.00447    0.01261   -0.03738
 12 Pd    0.01200   -0.01311    0.03473
 13 Pd    0.02620    0.00791    0.02168
 14 Pd    0.03040   -0.02272    0.02161
 15 Pd    0.01101   -0.02024   -0.03739
 16 Pd    0.03292    0.00324   -0.03753
 17 Pd   -0.01875    0.01408   -0.03084
 18 Pd    0.00628   -0.00671   -0.00531
 19 Au   -0.03172    0.02678    0.02737
 20 Au   -0.00389    0.00721    0.01835
 21 Pd   -0.00850   -0.00855   -0.01551
 22 Pd    0.00256   -0.00702   -0.01965
 23 Pd   -0.00019    0.02063   -0.01752
 24 Pd   -0.03775    0.03429    0.04119
 25 Pd   -0.01417    0.01417    0.05867
 26 Au    0.02730   -0.02280   -0.00914
 27 Au    0.05147    0.01690   -0.02727
 28 Pd   -0.02808   -0.00576    0.03226
 29 Pd   -0.01830    0.02060   -0.04494
 30 Au   -0.03481    0.01256    0.00132
 31 Au    0.00566   -0.04000    0.02993
 32 Pd    0.02245   -0.01271    0.04978
 33 Pd    0.04804   -0.02126   -0.03733
 34 Pd   -0.04488   -0.01806   -0.04905
 35 Pd   -0.01216   -0.00008    0.01832
 36 Pd   -0.02303   -0.02832   -0.03588
 37 Pd   -0.00431    0.01353    0.05056

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.400013    0.065903   10.159629    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.179789    2.150209   10.113219    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.527256    4.045243   10.884614    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812763    1.863099   10.883031    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.211850    3.595745   11.478767    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.435972    1.470448   11.630166    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.978824    3.285759   12.544766    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146392    1.109559   12.576547    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709906    2.935753   13.357452    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912659    0.727347   13.365794    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372006    2.558070   14.158968    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582994    0.384576   14.151422    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064702    2.183328   15.028828    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276952    0.009714   15.009117    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798368    1.840345   15.814400    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.608608    4.006836   15.790051    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514586    1.445556   16.586615    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297182    3.647403   16.594026    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178497    1.105582   17.562582    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.980895    3.316445   17.621609    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.887042    0.736869   18.431489    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.719567    2.909928   18.235207    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.613345    0.379316   19.018002    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.330278    2.564713   18.975299    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893543    4.395433   10.069007    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660154    6.596095   10.099192    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.338994    6.231864   10.731316    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.016505    5.849485   11.595307    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.754513    5.511777   12.534649    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492977    5.115892   13.327220    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.174154    4.776738   14.179332    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.658228    6.589990   15.015023    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877980    4.380594   15.031844    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401062    6.236292   15.806111    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.149649    5.903619   16.695927    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.798363    5.474299   17.486363    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456998    5.117595   18.224361    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.027809    4.779330   18.965687    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 03:17:31  -109.278549  -2.57
iter:   2 03:18:12  -113.589691  -2.44  -2.49
iter:   3 03:18:52  -109.183696  -2.87  -1.91
iter:   4 03:19:39  -109.059320  -3.69  -2.69
iter:   5 03:20:20  -109.050424c -4.26  -3.13
iter:   6 03:21:11  -109.050566c -4.80  -3.27
iter:   7 03:21:58  -109.048571c -4.88  -3.37
iter:   8 03:22:47  -109.048269c -5.25  -3.59
iter:   9 03:23:29  -109.048751c -5.54  -3.61
iter:  10 03:24:16  -109.048011c -5.52  -3.72
iter:  11 03:24:55  -109.047750c -5.87  -3.88
iter:  12 03:25:52  -109.047766c -6.14  -4.01c
iter:  13 03:26:31  -109.047536c -6.30  -4.07c
iter:  14 03:27:22  -109.047663c -6.70  -4.36c
iter:  15 03:28:05  -109.047465c -6.78  -4.31c
iter:  16 03:28:54  -109.047540c -7.09  -4.45c
iter:  17 03:29:44  -109.047534c -7.37  -4.58c
iter:  18 03:30:37  -109.047543c -7.42c -4.64c

Converged after 18 iterations.

Dipole moment: (0.552291, -1.568535, 0.176910) |e|*Ang

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

Kinetic:       -189.665959
Potential:      +28.901745
External:        +0.000000
XC:             +55.417158
Entropy (-ST):   -2.044876
Local:           -2.678049
--------------------------
Free energy:   -110.069982
Extrapolated:  -109.047543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50407    1.45185
  0   283     -0.46033    1.26206
  0   284     -0.44092    1.16964
  0   285     -0.42124    1.07278

  1   282     -0.48062    1.35382
  1   283     -0.45506    1.23740
  1   284     -0.41996    1.06639
  1   285     -0.39808    0.95710


Fermi level: -0.40666

No gap

Forces in eV/Ang:
  0 Pd   -0.01934    0.02763   -0.02475
  1 Pd   -0.00226    0.00061   -0.01940
  2 Pd   -0.00050   -0.00144    0.01096
  3 Pd    0.01390   -0.00565    0.03535
  4 Au    0.01026   -0.00230   -0.02007
  5 Pd    0.00502    0.00775    0.00565
  6 Au   -0.00529   -0.00420    0.02678
  7 Pd    0.02323   -0.01510   -0.01644
  8 Pd    0.00331    0.00023    0.01823
  9 Pd   -0.00982   -0.01825    0.03372
 10 Pd   -0.00418    0.00194   -0.01750
 11 Pd    0.00904    0.02837   -0.00917
 12 Pd   -0.00693   -0.00184    0.00433
 13 Pd    0.00699    0.01660   -0.00399
 14 Pd    0.02285   -0.02088   -0.00381
 15 Pd    0.00732   -0.02007   -0.02446
 16 Pd    0.01186    0.01158   -0.00788
 17 Pd   -0.00562    0.00761    0.01363
 18 Pd   -0.02427   -0.01400   -0.01138
 19 Au   -0.02219    0.00830    0.01365
 20 Au   -0.00223   -0.00336   -0.00938
 21 Pd   -0.00394   -0.00324   -0.01558
 22 Pd    0.00692   -0.01102   -0.03136
 23 Pd    0.00355    0.00391   -0.01675
 24 Pd    0.00806    0.01283    0.01650
 25 Pd   -0.00731    0.01082    0.03256
 26 Au    0.01234   -0.00225    0.00223
 27 Au    0.01910    0.01875    0.01665
 28 Pd    0.00844   -0.00887    0.02970
 29 Pd   -0.02256    0.01292   -0.01966
 30 Au    0.00505   -0.00644   -0.01106
 31 Au    0.01708   -0.01986    0.00470
 32 Pd   -0.01196   -0.02029    0.01861
 33 Pd    0.01018    0.00375   -0.02598
 34 Pd   -0.04145   -0.00503   -0.01034
 35 Pd   -0.03398    0.00597    0.01213
 36 Pd    0.01770   -0.01148   -0.02814
 37 Pd    0.00418    0.01467    0.01592

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.231    19.231   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     77.945    77.945   1.2% |
Hamiltonian:                                16.509     0.100   0.0% |
 Atomic:                                     4.131     2.991   0.0% |
  XC Correction:                             1.140     1.140   0.0% |
 Calculate atomic Hamiltonians:              6.459     6.459   0.1% |
 Communicate:                                0.193     0.193   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 5.569     5.569   0.1% |
LCAO initialization:                        71.633     0.462   0.0% |
 LCAO eigensolver:                           5.619     0.002   0.0% |
  Calculate projections:                     0.044     0.044   0.0% |
  DenseAtomicCorrection:                     0.017     0.017   0.0% |
  Distribute overlap matrix:                 0.748     0.748   0.0% |
  Orbital Layouts:                           0.252     0.252   0.0% |
  Potential matrix:                          4.523     4.523   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              64.185    64.185   1.0% |
 Set positions (LCAO WFS):                   1.367     0.319   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.686     0.686   0.0% |
  ST tci:                                    0.275     0.275   0.0% |
  mktci:                                     0.083     0.083   0.0% |
PWDescriptor:                                0.581     0.581   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                                6252.420   185.593   2.9% ||
 Davidson:                                5237.323   945.782  14.6% |-----|
  Apply H:                                 597.604   585.798   9.0% |---|
   HMM T:                                   11.806    11.806   0.2% |
  Subspace diag:                           929.833     0.040   0.0% |
   calc_h_matrix:                          708.179   145.076   2.2% ||
    Apply H:                               563.103   551.533   8.5% |--|
     HMM T:                                 11.570    11.570   0.2% |
   diagonalize:                             21.155    21.155   0.3% |
   rotate_psi:                             200.458   200.458   3.1% ||
  calc. matrices:                         2037.813   887.264  13.7% |----|
   Apply H:                               1150.549  1127.683  17.4% |------|
    HMM T:                                  22.866    22.866   0.4% |
  diagonalize:                             374.006   374.006   5.8% |-|
  rotate_psi:                              352.286   352.286   5.4% |-|
 Density:                                  507.290     0.009   0.0% |
  Atomic density matrices:                   1.700     1.700   0.0% |
  Mix:                                     197.800   197.800   3.1% ||
  Multipole moments:                         0.128     0.128   0.0% |
  Pseudo density:                          307.653   307.647   4.7% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              302.923     2.125   0.0% |
  Atomic:                                   38.176    17.910   0.3% |
   XC Correction:                           20.266    20.266   0.3% |
  Calculate atomic Hamiltonians:           147.883   147.883   2.3% ||
  Communicate:                               1.671     1.671   0.0% |
  Poisson:                                   1.209     1.209   0.0% |
  XC 3D grid:                              111.860   111.860   1.7% ||
 Orthonormalize:                            19.291     0.003   0.0% |
  calc_s_matrix:                             2.949     2.949   0.0% |
  inverse-cholesky:                          0.414     0.414   0.0% |
  projections:                              11.665    11.665   0.2% |
  rotate_psi_s:                              4.258     4.258   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      46.728    46.728   0.7% |
-------------------------------------------------------------------
Total:                                              6485.079 100.0%

Memory usage: 907.88 MiB
Date: Sat Mar 25 03:30:56 2023
