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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 02:17:06 2023
Arch:   x86_64
Pid:    71760
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: 173.79 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     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd             Au                   
                   PPd    Au                   
              Pd    Pd       Pd    Au          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Au                                  
                          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 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     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 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Au     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 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     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 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    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 Pd    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 02:18:55  -139.318413
iter:   2 02:19:38  -130.969015  -1.35  -1.21
iter:   3 02:20:30  -144.517307  -1.38  -1.27
iter:   4 02:21:17  -126.274948  -1.27  -1.22
iter:   5 02:21:58  -117.771979  -0.67  -1.34
iter:   6 02:22:40  -112.556489  -1.72  -1.73
iter:   7 02:23:22  -110.334599  -2.20  -1.82
iter:   8 02:24:04  -110.100700  -2.01  -1.85
iter:   9 02:24:46  -109.252016  -2.61  -1.91
iter:  10 02:25:28  -108.841205  -2.28  -1.96
iter:  11 02:26:12  -108.709939  -2.61  -2.06
iter:  12 02:26:54  -108.379750  -3.13  -2.18
iter:  13 02:27:33  -108.359386  -3.48  -2.28
iter:  14 02:28:15  -108.117085c -2.91  -2.30
iter:  15 02:28:57  -108.067262  -3.43  -2.52
iter:  16 02:29:39  -108.058220c -3.84  -2.68
iter:  17 02:30:21  -108.050471c -4.08  -2.79
iter:  18 02:31:04  -108.038423c -4.07  -2.87
iter:  19 02:31:47  -108.035778c -4.02  -2.98
iter:  20 02:32:29  -108.030823c -4.62  -3.17
iter:  21 02:33:10  -108.031374c -5.36  -3.36
iter:  22 02:33:51  -108.030778c -5.42  -3.39
iter:  23 02:34:31  -108.031153c -5.37  -3.51
iter:  24 02:35:13  -108.031147c -5.76  -3.63
iter:  25 02:35:56  -108.030697c -6.00  -3.75
iter:  26 02:36:39  -108.031080c -6.26  -3.86
iter:  27 02:37:21  -108.030459c -6.23  -3.87
iter:  28 02:38:02  -108.030579c -6.35  -4.00
iter:  29 02:38:43  -108.030540c -6.80  -4.21c
iter:  30 02:39:26  -108.030515c -6.86  -4.29c
iter:  31 02:40:09  -108.030527c -7.27  -4.36c
iter:  32 02:40:54  -108.030433c -7.17  -4.38c
iter:  33 02:41:41  -108.030539c -7.86c -4.41c

Converged after 33 iterations.

Dipole moment: (-0.401065, -0.366764, 0.043859) |e|*Ang

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

Kinetic:       -169.923785
Potential:      +13.226668
External:        +0.000000
XC:             +52.435131
Entropy (-ST):   -2.058469
Local:           -2.739319
--------------------------
Free energy:   -109.059773
Extrapolated:  -108.030539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.46330    1.41867
  0   283     -0.43879    1.31271
  0   284     -0.42529    1.25055
  0   285     -0.39039    1.08134

  1   282     -0.45195    1.37079
  1   283     -0.41658    1.20933
  1   284     -0.39332    1.09587
  1   285     -0.36987    0.97893


Fermi level: -0.37409

No gap

Forces in eV/Ang:
  0 Pd    0.30589    0.04333    0.47111
  1 Pd    0.04564   -0.00824    0.42146
  2 Pd    0.14136    0.22867   -0.07432
  3 Au   -0.10420   -0.03566   -0.50405
  4 Pd   -0.01415    0.05373   -0.39159
  5 Au    0.24270    0.01519   -0.77696
  6 Pd   -0.16055   -0.04361   -0.17065
  7 Pd   -0.05069    0.08287   -0.25348
  8 Pd    0.03269    0.18497    0.28915
  9 Pd   -0.05884   -0.01731    0.08400
 10 Pd   -0.09703    0.12476   -0.11975
 11 Au   -0.20685   -0.02151   -0.00609
 12 Au    0.24383   -0.32022   -0.12514
 13 Pd    0.17888   -0.06913    0.08151
 14 Pd   -0.14632    0.11946    0.08613
 15 Pd   -0.25897    0.18794   -0.11578
 16 Au   -0.03100   -0.09393    0.31021
 17 Au    0.00456    0.17356    0.49806
 18 Pd    0.24227   -0.23038    0.47659
 19 Pd    0.25266    0.03815    0.44060
 20 Pd   -0.01961   -0.05636   -0.06771
 21 Pd   -0.11383   -0.02740   -0.01026
 22 Pd   -0.04091   -0.02000   -0.13613
 23 Pd   -0.09974    0.02426   -0.17690
 24 Pd   -0.10808    0.05650    0.09051
 25 Pd   -0.07020   -0.02946   -0.01342
 26 Pd   -0.13053   -0.29613   -0.08403
 27 Pd   -0.06123   -0.24807   -0.48811
 28 Au    0.02261    0.00351   -0.01160
 29 Pd   -0.12338   -0.10923    0.02633
 30 Au    0.05035    0.07069   -0.25337
 31 Pd    0.06129   -0.08291    0.21840
 32 Pd    0.24541    0.06755    0.15887
 33 Pd   -0.31010    0.08566    0.20356
 34 Pd    0.32938    0.12879    0.48636
 35 Pd    0.06227   -0.04435   -0.07459
 36 Pd   -0.06480    0.08269   -0.02328
 37 Pd   -0.19105   -0.01637   -0.45000

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310238    0.004333   10.116125    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079045    2.197388   10.111160    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601536    4.052923   10.880807    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.782148    1.828277   10.837834    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278234    3.669060   11.668305    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.509086    1.466994   11.629769    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955843    3.292957   12.509625    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171997    1.107393   12.501342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693253    2.949446   13.374830    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889267    0.731006   13.354315    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372530    2.577056   14.153165    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.566715    0.364218   14.164531    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.098865    2.166190   14.971851    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297537   -0.006913   14.992516    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777935    1.843790   15.812204    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561503    4.048849   15.792013    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.481716    1.456081   16.653836    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280105    3.681042   16.672622    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201292    1.076068   17.489700    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997164    3.301133   17.486101    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893190    0.727102   18.254495    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678600    2.928210   18.260240    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583309    0.364369   19.066879    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372259    2.567007   19.062802    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858506    4.402074   10.078065    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657126    6.591690   10.067672    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369180    6.198654   10.879836    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.068358    5.837092   11.658654    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.768991    5.495881   12.525530    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.472478    5.118239   13.348547    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.182101    4.769861   14.139803    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.670276    6.586345   15.006205    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.893855    4.403179   15.000253    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.351223    6.236834   15.823946    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.107419    5.874778   16.671452    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772957    5.491095   17.434582    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478337    5.137431   18.258938    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157960    4.761156   19.035491    ( 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 02:43:04  -115.318167  -1.32
iter:   2 02:43:57  -129.202661  -1.40  -1.79
iter:   3 02:44:44  -111.512057  -1.74  -1.58
iter:   4 02:45:31  -108.705156  -2.45  -2.00
iter:   5 02:46:18  -108.595334  -2.88  -2.39
iter:   6 02:47:04  -108.486025c -3.14  -2.37
iter:   7 02:47:49  -108.352776c -3.49  -2.51
iter:   8 02:48:34  -108.319639c -3.59  -2.69
iter:   9 02:49:19  -108.320325c -4.10  -2.91
iter:  10 02:50:03  -108.315509c -4.59  -2.95
iter:  11 02:50:46  -108.312568c -4.84  -3.01
iter:  12 02:51:30  -108.312098c -4.41  -3.11
iter:  13 02:52:17  -108.310739c -4.79  -3.14
iter:  14 02:53:01  -108.309666c -5.03  -3.35
iter:  15 02:53:46  -108.308866c -5.13  -3.44
iter:  16 02:54:34  -108.308800c -5.20  -3.63
iter:  17 02:55:15  -108.308375c -5.55  -3.73
iter:  18 02:55:59  -108.308270c -5.90  -3.91
iter:  19 02:56:43  -108.307927c -6.07  -4.07c
iter:  20 02:57:28  -108.308341c -6.55  -4.10c
iter:  21 02:58:12  -108.308032c -6.76  -4.06c
iter:  22 02:58:59  -108.308055c -6.84  -4.26c
iter:  23 02:59:47  -108.308158c -6.77  -4.33c
iter:  24 03:00:32  -108.308225c -7.09  -4.49c
iter:  25 03:01:20  -108.308282c -7.27  -4.58c
iter:  26 03:02:06  -108.308107c -7.09  -4.62c
iter:  27 03:02:52  -108.308222c -7.45c -4.21c

Converged after 27 iterations.

Dipole moment: (-0.955893, -0.772779, 0.099005) |e|*Ang

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

Kinetic:       -177.330923
Potential:      +19.653923
External:        +0.000000
XC:             +53.147574
Entropy (-ST):   -2.054325
Local:           -2.751633
--------------------------
Free energy:   -109.335385
Extrapolated:  -108.308222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.47720    1.43922
  0   283     -0.44505    1.30089
  0   284     -0.43627    1.26049
  0   285     -0.39883    1.07923

  1   282     -0.45897    1.36280
  1   283     -0.42496    1.20704
  1   284     -0.39870    1.07858
  1   285     -0.37274    0.94903


Fermi level: -0.38295

No gap

Forces in eV/Ang:
  0 Pd    0.25605   -0.03299    0.08907
  1 Pd    0.00637    0.02222    0.11887
  2 Pd   -0.01593    0.02204   -0.04753
  3 Au    0.14248   -0.02748   -0.14261
  4 Pd   -0.06217    0.04293   -0.25713
  5 Au   -0.18302    0.03616   -0.32887
  6 Pd    0.04895   -0.01004    0.03168
  7 Pd   -0.08878    0.01607    0.09983
  8 Pd   -0.00778   -0.10068   -0.12191
  9 Pd    0.06560    0.00085   -0.11400
 10 Pd    0.02178   -0.01724    0.04075
 11 Au    0.05852    0.07319   -0.12660
 12 Au   -0.13458    0.10518    0.13529
 13 Pd   -0.04039    0.01838    0.02838
 14 Pd    0.01125    0.04135    0.07848
 15 Pd    0.06744   -0.05352    0.05903
 16 Au    0.07771   -0.00925   -0.12810
 17 Au    0.13592   -0.08830   -0.28342
 18 Pd    0.12630    0.02976    0.25282
 19 Pd    0.05543   -0.01776    0.21394
 20 Pd   -0.01736    0.01231    0.07752
 21 Pd   -0.04649    0.01151    0.03049
 22 Pd   -0.06600   -0.00352    0.02741
 23 Pd   -0.10740   -0.01667    0.03607
 24 Pd   -0.01363   -0.01824    0.00263
 25 Pd    0.05336   -0.03829   -0.00314
 26 Pd   -0.04534    0.00297   -0.06221
 27 Pd   -0.14539   -0.04357   -0.19574
 28 Au   -0.08010    0.02095    0.01188
 29 Pd    0.00636   -0.01013    0.01783
 30 Au    0.04546   -0.02451    0.12965
 31 Pd    0.01115   -0.00079    0.04954
 32 Pd   -0.13207   -0.00782    0.05234
 33 Pd    0.01085   -0.03281   -0.00994
 34 Pd    0.16480    0.03012    0.13855
 35 Pd    0.07664   -0.04477    0.10853
 36 Pd   -0.17389    0.05945    0.05635
 37 Pd   -0.08064    0.05436   -0.05123

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.347306    0.001666   10.138314    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080937    2.199719   10.135490    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603317    4.061270   10.873479    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.795781    1.824227   10.808684    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270766    3.675337   11.628928    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.494347    1.471515   11.572370    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957347    3.290698   12.508897    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160555    1.111342   12.506295    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693197    2.942650   13.368261    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895267    0.730662   13.343423    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372547    2.578264   14.154772    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.568134    0.372037   14.149903    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.089693    2.170054   14.984129    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297478   -0.006573   14.997838    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775493    1.851561   15.823371    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562613    4.047521   15.795811    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.489810    1.452630   16.647098    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.295761    3.675371   16.652913    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.221905    1.073598   17.530749    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009940    3.300075   17.521788    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890705    0.727073   18.261632    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670384    2.928828   18.263464    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574722    0.363457   19.066544    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357438    2.565719   19.062417    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854194    4.401428   10.080673    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661437    6.586561   10.066970    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360669    6.191446   10.870582    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.050175    5.825789   11.623836    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.760411    5.498366   12.526593    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.470062    5.114297   13.351256    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.188582    4.768861   14.148168    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673112    6.584142   15.017435    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885010    4.404006   15.010285    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.344561    6.235266   15.827997    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.134655    5.881504   16.699686    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783306    5.484846   17.445088    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456805    5.146335   18.264787    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143872    4.766953   19.018165    ( 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 03:03:59  -110.506556  -1.84
iter:   2 03:04:39  -109.303552  -2.01  -2.02
iter:   3 03:05:27  -108.489400  -2.93  -2.30
iter:   4 03:06:11  -108.462214  -3.61  -2.65
iter:   5 03:06:56  -108.525867c -3.79  -2.72
iter:   6 03:07:41  -108.414410c -3.92  -2.60
iter:   7 03:08:25  -108.410000c -4.23  -3.04
iter:   8 03:09:09  -108.407524c -4.43  -3.14
iter:   9 03:09:56  -108.407477c -5.01  -3.26
iter:  10 03:10:40  -108.405967c -4.89  -3.31
iter:  11 03:11:26  -108.415072c -4.96  -3.52
iter:  12 03:12:13  -108.406433c -5.31  -3.23
iter:  13 03:12:59  -108.406226c -5.75  -3.66
iter:  14 03:13:45  -108.406048c -5.62  -3.80
iter:  15 03:14:32  -108.405702c -6.04  -3.94
iter:  16 03:15:18  -108.405714c -6.07  -4.02c
iter:  17 03:16:02  -108.405586c -6.58  -4.12c
iter:  18 03:16:45  -108.405916c -6.82  -4.15c
iter:  19 03:17:31  -108.405655c -6.58  -4.03c
iter:  20 03:18:17  -108.405642c -6.91  -4.32c
iter:  21 03:19:02  -108.405739c -7.03  -4.38c
iter:  22 03:19:49  -108.405697c -7.14  -4.49c
iter:  23 03:20:34  -108.405756c -7.46c -4.61c

Converged after 23 iterations.

Dipole moment: (-1.398043, -0.839312, 0.110735) |e|*Ang

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

Kinetic:       -181.689295
Potential:      +23.209041
External:        +0.000000
XC:             +53.843834
Entropy (-ST):   -2.041964
Local:           -2.748354
--------------------------
Free energy:   -109.426738
Extrapolated:  -108.405756

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.48806    1.44153
  0   283     -0.45215    1.28634
  0   284     -0.44269    1.24234
  0   285     -0.40708    1.06911

  1   282     -0.47056    1.36842
  1   283     -0.43295    1.19601
  1   284     -0.40756    1.07150
  1   285     -0.37630    0.91552


Fermi level: -0.39324

No gap

Forces in eV/Ang:
  0 Pd    0.15665   -0.02288   -0.06326
  1 Pd    0.04522    0.00546    0.01051
  2 Pd   -0.07733   -0.00278   -0.03191
  3 Au    0.03037   -0.00399   -0.08628
  4 Pd   -0.05166   -0.00646   -0.05647
  5 Au   -0.04855   -0.00042   -0.12927
  6 Pd    0.03809   -0.01323    0.08899
  7 Pd   -0.10053    0.03294    0.17792
  8 Pd   -0.02051   -0.03265   -0.11176
  9 Pd   -0.02582    0.03835   -0.03249
 10 Pd   -0.00929   -0.02680   -0.11816
 11 Au    0.08787   -0.01961   -0.09358
 12 Au    0.01061   -0.01995    0.08652
 13 Pd   -0.03591    0.00279    0.01892
 14 Pd    0.01531   -0.02226   -0.00959
 15 Pd    0.06064   -0.08086    0.02955
 16 Au    0.05339   -0.02859   -0.05398
 17 Au    0.02182   -0.03140   -0.04704
 18 Pd    0.01305    0.08590    0.13719
 19 Pd   -0.03407   -0.00110    0.11875
 20 Pd    0.02575    0.01973    0.10415
 21 Pd    0.04902   -0.02405    0.04607
 22 Pd   -0.04271    0.01317   -0.00065
 23 Pd   -0.07062    0.02930   -0.03643
 24 Pd    0.03081   -0.06517   -0.01783
 25 Pd    0.09197    0.00620    0.01865
 26 Pd   -0.01631    0.06243   -0.05597
 27 Pd   -0.13196    0.01013   -0.01033
 28 Au   -0.06245    0.02077    0.04747
 29 Pd    0.03774    0.01615   -0.00538
 30 Au   -0.00965    0.07526   -0.04339
 31 Pd   -0.03406    0.03754   -0.03937
 32 Pd   -0.04860   -0.03071    0.02522
 33 Pd    0.10645   -0.01386   -0.04076
 34 Pd    0.04855    0.04518    0.04306
 35 Pd    0.03814   -0.03023    0.10782
 36 Pd   -0.01795   -0.04358    0.01150
 37 Pd   -0.11691    0.01919    0.00746

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.390981   -0.002347   10.144495    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089248    2.201419   10.153127    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594228    4.067503   10.864512    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.804715    1.821424   10.776340    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259558    3.677734   11.598365    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484082    1.473563   11.517832    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961577    3.287132   12.519802    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139726    1.119161   12.532000    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690499    2.937357   13.352445    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893051    0.736121   13.335042    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369805    2.576405   14.135801    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.579274    0.372046   14.129404    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.090799    2.164241   15.000757    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294441   -0.006956   15.004081    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774786    1.853084   15.827795    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568759    4.037227   15.800320    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500926    1.445530   16.640300    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.305739    3.670585   16.644295    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.235901    1.082478   17.575481    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013602    3.299986   17.560959    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893311    0.729292   18.279572    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672828    2.925047   18.271699    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564037    0.364804   19.064432    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339068    2.569974   19.054275    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855586    4.392005   10.080299    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676298    6.584941   10.069331    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.352807    6.193853   10.857004    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021575    5.819163   11.600895    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.747595    5.502625   12.534112    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.473098    5.113598   13.351940    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.190532    4.780876   14.141597    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669959    6.587793   15.019167    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877256    4.400604   15.020533    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.353710    6.233671   15.826290    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.158045    5.892988   16.724819    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794330    5.477001   17.464912    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.444114    5.144582   18.268682    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.117504    4.772092   19.005822    ( 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 03:21:42  -110.129877  -1.86
iter:   2 03:22:29  -109.772101  -2.06  -2.07
iter:   3 03:23:15  -110.154095  -2.61  -2.22
iter:   4 03:24:00  -108.512820  -3.14  -2.10
iter:   5 03:24:43  -108.494510  -3.88  -2.79
iter:   6 03:25:27  -108.478016c -4.03  -2.85
iter:   7 03:26:14  -108.475605c -4.25  -2.98
iter:   8 03:27:01  -108.468097c -4.40  -3.06
iter:   9 03:28:00  -108.466149c -4.73  -3.23
iter:  10 03:28:45  -108.467119c -5.09  -3.31
iter:  11 03:29:32  -108.464944c -4.93  -3.39
iter:  12 03:30:18  -108.465073c -5.42  -3.61
iter:  13 03:31:03  -108.464600c -5.52  -3.74
iter:  14 03:31:50  -108.464359c -5.96  -3.87
iter:  15 03:32:36  -108.464437c -5.82  -3.95
iter:  16 03:33:21  -108.464229c -6.40  -4.13c
iter:  17 03:34:06  -108.464350c -6.66  -4.13c
iter:  18 03:34:51  -108.464358c -6.73  -4.28c
iter:  19 03:35:45  -108.464435c -6.81  -4.38c
iter:  20 03:36:30  -108.464479c -7.26  -4.45c
iter:  21 03:37:13  -108.464455c -7.42c -4.50c

Converged after 21 iterations.

Dipole moment: (-1.584328, -0.433850, 0.065459) |e|*Ang

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

Kinetic:       -185.565990
Potential:      +26.338811
External:        +0.000000
XC:             +54.519468
Entropy (-ST):   -2.025467
Local:           -2.744009
--------------------------
Free energy:   -109.477188
Extrapolated:  -108.464455

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49938    1.44120
  0   283     -0.46352    1.28616
  0   284     -0.44769    1.21199
  0   285     -0.41597    1.05657

  1   282     -0.48294    1.37263
  1   283     -0.44205    1.18490
  1   284     -0.41969    1.07512
  1   285     -0.38033    0.87902


Fermi level: -0.40464

No gap

Forces in eV/Ang:
  0 Pd    0.05226   -0.00249   -0.04246
  1 Pd    0.02632   -0.01795    0.00780
  2 Pd   -0.06654   -0.00269    0.00087
  3 Au   -0.02735   -0.00000   -0.02734
  4 Pd   -0.02942   -0.03390    0.03519
  5 Au    0.06298   -0.04498   -0.03986
  6 Pd   -0.01865    0.00947    0.04860
  7 Pd   -0.04461   -0.01352    0.02567
  8 Pd    0.00474    0.00545   -0.05669
  9 Pd   -0.00934    0.00136   -0.00299
 10 Pd   -0.00362    0.02899   -0.06517
 11 Au   -0.00723    0.03460   -0.05689
 12 Au   -0.01098    0.04200    0.07388
 13 Pd   -0.00436    0.00227    0.05702
 14 Pd    0.05968   -0.05550   -0.01684
 15 Pd    0.01210   -0.02788   -0.02793
 16 Au    0.01008   -0.00935   -0.05063
 17 Au   -0.00099    0.00131   -0.06067
 18 Pd   -0.02055    0.05325    0.03302
 19 Pd   -0.03765    0.01626    0.01763
 20 Pd    0.03857   -0.01948    0.03225
 21 Pd    0.03451   -0.03891    0.00217
 22 Pd   -0.01769    0.01452   -0.01447
 23 Pd   -0.02763    0.02321   -0.01414
 24 Pd    0.02457   -0.00679    0.02759
 25 Pd    0.03758    0.03076    0.07063
 26 Pd   -0.01527    0.05929   -0.03500
 27 Pd    0.02085    0.01776   -0.00723
 28 Au   -0.03131    0.01290   -0.01326
 29 Pd   -0.01760    0.04533   -0.03778
 30 Au   -0.01184   -0.05098   -0.02053
 31 Pd   -0.00013   -0.02872    0.04741
 32 Pd    0.01586   -0.02340    0.05969
 33 Pd    0.04831    0.00175   -0.03078
 34 Pd   -0.01166   -0.00247   -0.02220
 35 Pd    0.01370   -0.00068    0.02208
 36 Pd    0.03993   -0.03475   -0.03695
 37 Pd   -0.08232    0.01034    0.07280

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.413370   -0.003853   10.143961    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095086    2.199739   10.162122    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583816    4.070152   10.861417    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.804549    1.820215   10.760366    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252103    3.674714   11.590214    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.488760    1.468747   11.491070    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959990    3.287113   12.528387    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.127356    1.120012   12.541758    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690499    2.936499   13.341129    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891722    0.737617   13.331640    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368393    2.580118   14.122364    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.580810    0.377251   14.115323    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.089363    2.167772   15.015486    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293543   -0.006900   15.013797    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781725    1.847355   15.828070    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571359    4.031322   15.797942    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.505801    1.441925   16.632114    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.309728    3.669404   16.633528    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239473    1.090825   17.596473    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011564    3.302060   17.577912    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898678    0.727193   18.288878    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676822    2.919033   18.274381    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558058    0.366890   19.061642    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.329068    2.574002   19.049877    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858427    4.388791   10.084262    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685219    6.587928   10.078980    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.347645    6.200690   10.847868    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.015000    5.818025   11.589409    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.739465    5.505640   12.534395    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.471046    5.118624   13.347556    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.190267    4.777426   14.137449    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669570    6.584581   15.027413    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877065    4.396954   15.032280    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.360870    6.233549   15.822780    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.166048    5.896598   16.732396    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.800108    5.474174   17.473699    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.443740    5.140722   18.265415    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.098217    4.775280   19.009245    ( 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 03:38:23  -108.886331  -2.44
iter:   2 03:39:10  -108.769863  -2.66  -2.39
iter:   3 03:39:54  -108.496034  -3.45  -2.52
iter:   4 03:40:40  -108.528357c -4.09  -3.08
iter:   5 03:41:25  -108.488436c -4.46  -2.84
iter:   6 03:42:13  -108.485231c -4.61  -3.23
iter:   7 03:42:59  -108.484374c -4.83  -3.38
iter:   8 03:43:45  -108.483459c -5.06  -3.52
iter:   9 03:44:32  -108.483839c -5.54  -3.62
iter:  10 03:45:19  -108.484782c -5.45  -3.71
iter:  11 03:46:06  -108.483101c -5.70  -3.60
iter:  12 03:46:52  -108.483248c -6.00  -3.74
iter:  13 03:47:41  -108.483215c -6.31  -4.05c
iter:  14 03:48:28  -108.483163c -6.30  -4.17c
iter:  15 03:49:16  -108.483084c -6.53  -4.33c
iter:  16 03:50:00  -108.483043c -6.91  -4.43c
iter:  17 03:50:47  -108.483145c -7.25  -4.49c
iter:  18 03:51:36  -108.483024c -7.30  -4.42c
iter:  19 03:52:26  -108.483094c -7.53c -4.63c

Converged after 19 iterations.

Dipole moment: (-1.616053, -0.271816, 0.046130) |e|*Ang

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

Kinetic:       -186.966039
Potential:      +27.483565
External:        +0.000000
XC:             +54.745988
Entropy (-ST):   -2.017984
Local:           -2.737617
--------------------------
Free energy:   -109.492086
Extrapolated:  -108.483094

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50483    1.44134
  0   283     -0.46969    1.28966
  0   284     -0.45009    1.19756
  0   285     -0.41953    1.04733

  1   282     -0.48904    1.37561
  1   283     -0.44547    1.17528
  1   284     -0.42616    1.08038
  1   285     -0.38142    0.85782


Fermi level: -0.41005

No gap

Forces in eV/Ang:
  0 Pd    0.01503   -0.01419   -0.05489
  1 Pd   -0.00053   -0.00555   -0.00006
  2 Pd   -0.01186   -0.01834    0.00787
  3 Au    0.00500    0.00854    0.01163
  4 Pd   -0.01272    0.00252    0.03372
  5 Au    0.02661   -0.02417   -0.01490
  6 Pd   -0.01934   -0.00695    0.02657
  7 Pd    0.01289   -0.00919    0.01242
  8 Pd   -0.00431    0.02196   -0.03499
  9 Pd   -0.03880    0.02545    0.04700
 10 Pd   -0.01886    0.01563   -0.03037
 11 Au    0.01412   -0.00910   -0.02989
 12 Au    0.03596   -0.03453    0.02116
 13 Pd    0.00924   -0.01298    0.02739
 14 Pd    0.00920   -0.03774   -0.01721
 15 Pd    0.00466   -0.00570   -0.03424
 16 Au    0.00742    0.01121   -0.01956
 17 Au   -0.02608    0.02927    0.02494
 18 Pd   -0.01891    0.01805    0.01161
 19 Pd   -0.01284    0.01195    0.00442
 20 Pd    0.00719   -0.00977    0.00064
 21 Pd   -0.00233   -0.01760   -0.02163
 22 Pd    0.01688    0.00489   -0.00817
 23 Pd    0.00274    0.00980   -0.01068
 24 Pd    0.00249    0.01074    0.01058
 25 Pd   -0.00210    0.02390    0.04164
 26 Pd    0.02120    0.00748   -0.01900
 27 Pd    0.02050    0.00067    0.01465
 28 Au   -0.02089    0.00905    0.04051
 29 Pd   -0.01914    0.04670   -0.03259
 30 Au   -0.00791    0.01751   -0.04119
 31 Pd   -0.00195   -0.00385    0.03071
 32 Pd    0.02722   -0.01718    0.02686
 33 Pd    0.02255   -0.00714   -0.03832
 34 Pd   -0.03637   -0.01891   -0.00385
 35 Pd   -0.00414    0.00510    0.01292
 36 Pd    0.03580   -0.02394   -0.04433
 37 Pd   -0.04323    0.00012    0.04254

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.425824   -0.006655   10.137186    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097118    2.198627   10.166499    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578476    4.068817   10.860925    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.806577    1.820698   10.754874    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247154    3.674481   11.589371    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.492259    1.464146   11.476282    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957242    3.286012   12.535301    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.123953    1.119262   12.547857    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689815    2.938295   13.331268    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886497    0.741688   13.335868    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365471    2.583379   14.113842    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.583876    0.378431   14.105088    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.092646    2.165059   15.024754    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294152   -0.008520   15.021192    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785401    1.840638   15.826577    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573507    4.027998   15.792977    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509285    1.442094   16.625459    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.308829    3.672219   16.630719    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239420    1.096434   17.608000    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009711    3.304250   17.586665    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901332    0.725257   18.292963    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677403    2.914646   18.272646    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557660    0.368241   19.059783    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.324895    2.576597   19.047153    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859586    4.388956   10.087100    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688542    6.591857   10.087973    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.348318    6.204009   10.841449    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014002    5.817215   11.585428    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.732985    5.508139   12.540261    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.467767    5.126647   13.341754    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.189540    4.778568   14.131470    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669262    6.582971   15.034963    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879510    4.393263   15.040561    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.366508    6.232218   15.816238    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.165532    5.895606   16.736033    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.802308    5.473431   17.479613    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.446807    5.136677   18.258744    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.084728    4.776921   19.015595    ( 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 03:53:27  -108.530124  -2.88
iter:   2 03:54:13  -108.516116  -3.53  -2.91
iter:   3 03:55:00  -108.513796c -4.08  -3.02
iter:   4 03:55:46  -108.499932c -4.47  -2.97
iter:   5 03:56:30  -108.493402c -4.98  -3.22
iter:   6 03:57:13  -108.492230c -4.97  -3.49
iter:   7 03:58:00  -108.491841c -5.25  -3.68
iter:   8 03:58:49  -108.491588c -5.62  -3.80
iter:   9 03:59:33  -108.491631c -5.73  -3.97
iter:  10 04:00:19  -108.491676c -6.09  -4.16c
iter:  11 04:01:14  -108.491537c -6.40  -4.18c
iter:  12 04:02:01  -108.491747c -6.61  -4.29c
iter:  13 04:02:45  -108.491522c -6.68  -4.35c
iter:  14 04:03:30  -108.491559c -6.94  -4.55c
iter:  15 04:04:15  -108.491549c -7.27  -4.69c
iter:  16 04:04:59  -108.491557c -7.53c -4.75c

Converged after 16 iterations.

Dipole moment: (-1.473388, -0.042128, 0.018716) |e|*Ang

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

Kinetic:       -187.582351
Potential:      +27.994537
External:        +0.000000
XC:             +54.839544
Entropy (-ST):   -2.014045
Local:           -2.736265
--------------------------
Free energy:   -109.498579
Extrapolated:  -108.491557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50728    1.44210
  0   283     -0.47267    1.29296
  0   284     -0.45071    1.18968
  0   285     -0.42088    1.04283

  1   282     -0.49156    1.37674
  1   283     -0.44684    1.17093
  1   284     -0.42925    1.08448
  1   285     -0.38120    0.84567


Fermi level: -0.41231

No gap

Forces in eV/Ang:
  0 Pd   -0.01092   -0.00896   -0.03093
  1 Pd   -0.00389    0.00741    0.00641
  2 Pd    0.01377    0.00339    0.00254
  3 Au   -0.00328    0.00445    0.02126
  4 Pd    0.00156    0.00646    0.01918
  5 Au    0.02890   -0.01417   -0.01005
  6 Pd   -0.01108   -0.00643   -0.00304
  7 Pd    0.00732   -0.00367   -0.01300
  8 Pd   -0.00331    0.00977   -0.00084
  9 Pd   -0.00373    0.00936    0.03010
 10 Pd    0.00143    0.01345   -0.00563
 11 Au    0.00671    0.00444   -0.01704
 12 Au   -0.00923   -0.00849    0.01150
 13 Pd    0.00946   -0.00429    0.01651
 14 Pd    0.00849   -0.01123   -0.01188
 15 Pd   -0.00857    0.00783   -0.03152
 16 Au    0.00055    0.00781    0.00657
 17 Au    0.00061    0.01125    0.02080
 18 Pd   -0.01711   -0.00689    0.00227
 19 Pd   -0.00772    0.00428    0.00121
 20 Pd   -0.00310   -0.00549   -0.01034
 21 Pd   -0.01168   -0.00328   -0.03107
 22 Pd    0.02309    0.00160   -0.01575
 23 Pd    0.00801   -0.00411   -0.00163
 24 Pd   -0.00269    0.00553    0.01315
 25 Pd   -0.00522    0.00936    0.03101
 26 Pd    0.01088   -0.01327   -0.01088
 27 Pd    0.02698   -0.00131   -0.00022
 28 Au   -0.00451   -0.00731    0.03389
 29 Pd   -0.01452    0.02598   -0.02085
 30 Au    0.00031    0.00018   -0.01122
 31 Pd   -0.00202   -0.00811    0.02815
 32 Pd    0.00871   -0.01387    0.01087
 33 Pd    0.00212    0.00781   -0.02360
 34 Pd   -0.02667   -0.01247    0.00417
 35 Pd   -0.00977    0.00467    0.00718
 36 Pd    0.00404   -0.00190   -0.03511
 37 Pd   -0.00593   -0.00487    0.02477

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.687    20.687   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     92.560    92.560   1.4% ||
Hamiltonian:                                14.230     0.069   0.0% |
 Atomic:                                     2.207     1.349   0.0% |
  XC Correction:                             0.858     0.858   0.0% |
 Calculate atomic Hamiltonians:              7.497     7.497   0.1% |
 Communicate:                                0.018     0.018   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 4.392     4.392   0.1% |
LCAO initialization:                        61.255     0.381   0.0% |
 LCAO eigensolver:                           4.299     0.001   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.112     0.112   0.0% |
  Orbital Layouts:                           0.287     0.287   0.0% |
  Potential matrix:                          3.800     3.800   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              55.535    55.535   0.9% |
 Set positions (LCAO WFS):                   1.041     0.226   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.539     0.539   0.0% |
  ST tci:                                    0.213     0.213   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.424     0.424   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                6268.547   482.935   7.4% |--|
 Davidson:                                4935.342   943.175  14.5% |-----|
  Apply H:                                 527.008   515.570   7.9% |--|
   HMM T:                                   11.437    11.437   0.2% |
  Subspace diag:                           851.078     0.039   0.0% |
   calc_h_matrix:                          638.059   116.857   1.8% ||
    Apply H:                               521.202   509.582   7.9% |--|
     HMM T:                                 11.621    11.621   0.2% |
   diagonalize:                             23.872    23.872   0.4% |
   rotate_psi:                             189.108   189.108   2.9% ||
  calc. matrices:                         1784.075   723.761  11.2% |---|
   Apply H:                               1060.313  1037.234  16.0% |-----|
    HMM T:                                  23.080    23.080   0.4% |
  diagonalize:                             475.032   475.032   7.3% |--|
  rotate_psi:                              354.975   354.975   5.5% |-|
 Density:                                  523.806     0.008   0.0% |
  Atomic density matrices:                   2.093     2.093   0.0% |
  Mix:                                     214.548   214.548   3.3% ||
  Multipole moments:                         0.100     0.100   0.0% |
  Pseudo density:                          307.058   307.050   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              308.803     1.871   0.0% |
  Atomic:                                   49.062    29.800   0.5% |
   XC Correction:                           19.261    19.261   0.3% |
  Calculate atomic Hamiltonians:           162.641   162.641   2.5% ||
  Communicate:                               0.326     0.326   0.0% |
  Poisson:                                   1.166     1.166   0.0% |
  XC 3D grid:                               93.738    93.738   1.4% ||
 Orthonormalize:                            17.661     0.003   0.0% |
  calc_s_matrix:                             2.519     2.519   0.0% |
  inverse-cholesky:                          0.491     0.491   0.0% |
  projections:                              10.654    10.654   0.2% |
  rotate_psi_s:                              3.994     3.994   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      31.365    31.365   0.5% |
-------------------------------------------------------------------
Total:                                              6489.097 100.0%

Memory usage: 915.54 MiB
Date: Mon Mar 27 04:05:15 2023
