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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 04:51:16 2023
Arch:   x86_64
Pid:    5308
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.16 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Au     Pd                   
             Au     Au             Au          
              Pd      Au    APd                
        Pd             Pd             Pd       
                APd    Au       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 Au     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 Pd     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 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Au     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 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 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 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     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)
  38 Au     8.971898    6.961005   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 04:52:36  -143.714822
iter:   2 04:53:08  -143.332298  -1.28  -1.21
iter:   3 04:53:40  -137.815789  -1.64  -1.22
iter:   4 04:54:10  -132.081539  -1.30  -1.25
iter:   5 04:54:42  -122.004079  -0.85  -1.32
iter:   6 04:55:13  -118.887583  -1.28  -1.57
iter:   7 04:55:45  -114.441614  -2.03  -1.76
iter:   8 04:56:17  -112.350937  -2.05  -1.82
iter:   9 04:56:49  -113.056921  -2.33  -1.93
iter:  10 04:57:21  -111.515208  -2.49  -1.94
iter:  11 04:57:53  -111.489694  -2.91  -2.10
iter:  12 04:58:26  -111.326049c -2.94  -2.14
iter:  13 04:58:58  -111.305458c -3.14  -2.23
iter:  14 04:59:31  -111.608041  -3.06  -2.29
iter:  15 05:00:03  -111.180751  -3.07  -2.29
iter:  16 05:00:35  -111.083089  -3.56  -2.46
iter:  17 05:01:08  -111.101146c -3.73  -2.65
iter:  18 05:01:40  -111.062487c -4.14  -2.75
iter:  19 05:02:09  -111.060003c -4.32  -2.84
iter:  20 05:02:40  -111.059871c -4.33  -3.02
iter:  21 05:03:13  -111.052339c -4.88  -2.94
iter:  22 05:03:46  -111.048444c -4.75  -3.16
iter:  23 05:04:18  -111.048899c -4.59  -3.27
iter:  24 05:04:51  -111.047816c -5.17  -3.44
iter:  25 05:05:23  -111.048770c -5.39  -3.38
iter:  26 05:05:57  -111.047897c -6.16  -3.58
iter:  27 05:06:29  -111.049457c -5.62  -3.61
iter:  28 05:07:02  -111.048516c -6.23  -3.66
iter:  29 05:07:35  -111.048673c -6.52  -3.84
iter:  30 05:08:08  -111.047839c -5.98  -3.88
iter:  31 05:08:41  -111.048865c -6.43  -4.15c
iter:  32 05:09:14  -111.047807c -6.57  -4.01c
iter:  33 05:09:48  -111.048038c -7.38  -4.30c
iter:  34 05:10:35  -111.047858c -7.10  -4.36c
iter:  35 05:11:22  -111.047940c -7.30  -4.48c
iter:  36 05:12:08  -111.047924c -7.87c -4.68c

Converged after 36 iterations.

Dipole moment: (0.526110, 1.274384, -0.218899) |e|*Ang

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

Kinetic:       -175.337046
Potential:      +16.035365
External:        +0.000000
XC:             +51.878070
Entropy (-ST):   -2.059268
Local:           -2.594679
--------------------------
Free energy:   -112.077558
Extrapolated:  -111.047924

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39965    1.51361
  0   288     -0.38347    1.45157
  0   289     -0.33910    1.25881
  0   290     -0.29772    1.05789

  1   287     -0.35248    1.32010
  1   288     -0.34377    1.28049
  1   289     -0.31831    1.15951
  1   290     -0.29951    1.06679


Fermi level: -0.28613

No gap

Forces in eV/Ang:
  0 Pd    0.27385    0.03977    0.27854
  1 Pd    0.21088    0.02375    0.31880
  2 Au    0.12219   -0.33233   -0.96679
  3 Pd   -0.17618    0.01717   -0.13390
  4 Pd    0.11359   -0.21419   -0.31100
  5 Pd   -0.03956    0.03943   -0.43290
  6 Pd   -0.22358   -0.13382   -0.05344
  7 Au    0.07473    0.55215   -0.42152
  8 Au   -0.13997   -0.53155    0.32625
  9 Pd    0.01827    0.29003    0.16438
 10 Pd    0.08323    0.07850    0.26076
 11 Pd   -0.05173    0.16072    0.35705
 12 Pd    0.10832    0.20406    0.15556
 13 Au   -0.16144    0.14468    0.59744
 14 Pd   -0.10410   -0.01956    0.17880
 15 Pd   -0.03706    0.03824    0.32709
 16 Pd   -0.07957    0.10734    0.09680
 17 Pd    0.07959   -0.00866    0.06187
 18 Pd    0.22209    0.23338    0.26355
 19 Pd    0.03965   -0.03043    0.19958
 20 Pd    0.09464   -0.03582   -0.06613
 21 Pd   -0.03235   -0.08252   -0.11678
 22 Pd   -0.13354    0.04999   -0.14733
 23 Pd   -0.00500    0.12394   -0.29730
 24 Pd   -0.09188   -0.14483   -0.05199
 25 Pd   -0.01641    0.14247   -0.27646
 26 Au    0.08118    0.16661   -0.74128
 27 Au   -0.44582   -0.42499   -0.72731
 28 Au   -0.09125    0.00888    0.01965
 29 Au    0.39238    0.12139    0.57023
 30 Pd    0.01164   -0.19521    0.30408
 31 Pd    0.10835    0.15578    0.30623
 32 Pd   -0.11223   -0.15641    0.27398
 33 Pd    0.00737    0.07029    0.13405
 34 Pd   -0.04793   -0.18098    0.04832
 35 Pd    0.17526   -0.08457    0.18334
 36 Pd    0.03084   -0.07073   -0.12761
 37 Pd   -0.16990   -0.09556   -0.41696
 38 Au   -0.08794   -0.02767   -0.14708

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307034    0.003977   10.096868    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095570    2.200587   10.100894    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.599619    3.996822   10.791560    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.774949    1.833560   10.874849    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291008    3.642268   11.676365    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480861    1.469417   11.664174    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949540    3.283936   12.521345    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.184538    1.154321   12.484538    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.675987    2.877795   13.378540    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896978    0.761740   13.362353    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390555    2.572430   14.191217    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582227    0.382441   14.200845    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085314    2.218618   14.999921    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.263505    0.014468   15.044109    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782158    1.829888   15.821471    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583694    4.033879   15.836300    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.476859    1.476209   16.632496    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287607    3.662821   16.629003    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199275    1.122444   17.468396    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975862    3.294275   17.461999    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904615    0.729155   18.254653    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686749    2.922697   18.249589    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574046    0.371368   19.065758    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381733    2.576975   19.050761    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860126    4.381941   10.063815    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662506    6.608883   10.041368    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.390351    6.244929   10.814112    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.029899    5.819400   11.634734    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.757606    5.496418   12.528654    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.524055    5.141300   13.402938    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178229    4.743271   14.195548    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.674982    6.610214   15.014989    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.858092    4.380783   15.011763    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382970    6.235297   15.816995    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.069688    5.843800   16.627648    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784256    5.487073   17.460375    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487900    5.122088   18.248505    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.160075    4.753237   19.038796    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.963104    6.958237   19.065783    ( 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 05:13:21  -136.950602  -1.10
iter:   2 05:14:08  -240.737968  -0.46  -1.49
iter:   3 05:14:54  -123.560869  -1.27  -1.14
iter:   4 05:15:41  -113.653396  -1.78  -1.77
iter:   5 05:16:28  -112.101857  -2.39  -2.07
iter:   6 05:17:15  -112.318035  -2.53  -2.22
iter:   7 05:18:02  -111.627185  -2.95  -2.17
iter:   8 05:18:49  -111.493564  -3.65  -2.43
iter:   9 05:19:36  -111.461138c -3.44  -2.56
iter:  10 05:20:22  -111.422154c -3.60  -2.67
iter:  11 05:21:09  -111.422398c -4.28  -2.86
iter:  12 05:21:56  -111.430325c -4.30  -2.90
iter:  13 05:22:42  -111.410426c -4.45  -2.83
iter:  14 05:23:29  -111.407339c -4.49  -3.10
iter:  15 05:24:16  -111.406793c -5.07  -3.25
iter:  16 05:25:02  -111.406224c -4.91  -3.31
iter:  17 05:25:49  -111.405394c -5.23  -3.52
iter:  18 05:26:34  -111.407224c -5.32  -3.60
iter:  19 05:27:18  -111.405305c -5.89  -3.60
iter:  20 05:28:01  -111.406095c -5.93  -3.67
iter:  21 05:28:45  -111.405414c -6.02  -3.77
iter:  22 05:29:25  -111.405326c -6.15  -3.94
iter:  23 05:30:11  -111.405084c -6.45  -4.01c
iter:  24 05:30:56  -111.405374c -6.69  -4.11c
iter:  25 05:31:41  -111.404903c -6.78  -4.15c
iter:  26 05:32:26  -111.405308c -7.05  -4.20c
iter:  27 05:33:11  -111.405113c -6.89  -4.28c
iter:  28 05:33:56  -111.405258c -7.11  -4.36c
iter:  29 05:34:42  -111.405177c -7.38  -4.54c
iter:  30 05:35:28  -111.405253c -7.27  -4.60c
iter:  31 05:36:13  -111.405107c -7.57c -4.78c

Converged after 31 iterations.

Dipole moment: (0.112212, 1.296598, -0.200032) |e|*Ang

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

Kinetic:       -185.601680
Potential:      +24.795547
External:        +0.000000
XC:             +53.037149
Entropy (-ST):   -2.063778
Local:           -2.604234
--------------------------
Free energy:   -112.436996
Extrapolated:  -111.405107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40844    1.50367
  0   288     -0.39460    1.45025
  0   289     -0.34878    1.25045
  0   290     -0.31016    1.06270

  1   287     -0.36554    1.32721
  1   288     -0.35315    1.27081
  1   289     -0.33054    1.16324
  1   290     -0.30375    1.03072


Fermi level: -0.29760

No gap

Forces in eV/Ang:
  0 Pd    0.20180    0.01568    0.05248
  1 Pd    0.18652    0.07272   -0.10716
  2 Au    0.07537    0.00517   -0.24038
  3 Pd   -0.02854    0.06076   -0.06568
  4 Pd   -0.29912    0.10894   -0.19443
  5 Pd   -0.05439    0.03076   -0.16290
  6 Pd    0.08724    0.19857    0.10394
  7 Au   -0.21103   -0.24819    0.33115
  8 Au    0.15531    0.23674   -0.11165
  9 Pd   -0.09583   -0.19780    0.03242
 10 Pd    0.02135   -0.02873    0.03151
 11 Pd    0.15111   -0.11558   -0.01193
 12 Pd   -0.01307   -0.03777    0.08679
 13 Au    0.05035   -0.02194   -0.13702
 14 Pd   -0.07004    0.00215    0.20434
 15 Pd   -0.06228    0.00996    0.09366
 16 Pd   -0.02612    0.06791    0.12456
 17 Pd    0.02593   -0.04091   -0.02214
 18 Pd    0.14844    0.10727    0.24203
 19 Pd    0.06773   -0.00346    0.22337
 20 Pd    0.04401   -0.01750    0.08055
 21 Pd   -0.04764   -0.04444    0.02211
 22 Pd   -0.05125    0.04262   -0.04882
 23 Pd   -0.03214    0.03516   -0.14314
 24 Pd    0.03861   -0.06456   -0.03670
 25 Pd    0.04364   -0.05717   -0.04424
 26 Au   -0.20015   -0.03162   -0.26428
 27 Au   -0.10159    0.00087   -0.08956
 28 Au    0.04127    0.00882    0.03023
 29 Au   -0.08539   -0.08407   -0.24997
 30 Pd    0.12407    0.00917   -0.00191
 31 Pd   -0.07636    0.00412    0.06824
 32 Pd    0.04886    0.02283    0.05812
 33 Pd    0.07962    0.05278    0.18821
 34 Pd    0.03603   -0.03759    0.08957
 35 Pd    0.04074   -0.00462    0.16496
 36 Pd    0.00312   -0.00743   -0.01880
 37 Pd   -0.10778   -0.03297   -0.20993
 38 Au   -0.11122   -0.02231   -0.12236

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.334944    0.006588   10.109077    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120359    2.208856   10.097158    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.610519    3.989433   10.743016    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.767719    1.840405   10.864696    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262042    3.648691   11.648347    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474156    1.473616   11.636585    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953440    3.301770   12.531077    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.163973    1.141221   12.509543    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689093    2.890174   13.374507    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887266    0.747718   13.369712    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394804    2.571262   14.200781    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596995    0.374039   14.208107    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086516    2.219491   15.012827    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.264982    0.015600   15.043864    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772255    1.829648   15.847382    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576213    4.035847   15.854029    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.472193    1.485964   16.647999    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292254    3.658281   16.628135    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.220298    1.139377   17.500321    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983982    3.293182   17.490421    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911536    0.726447   18.261605    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680931    2.916020   18.249142    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565430    0.377076   19.057070    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378210    2.583658   19.028503    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862022    4.371645   10.058687    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666735    6.606231   10.030082    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.371093    6.245558   10.768422    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.008495    5.809344   11.607882    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.759798    5.497564   12.532325    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.524381    5.135295   13.390080    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191647    4.739581   14.202607    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669482    6.614370   15.029528    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860586    4.379466   15.024460    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391578    6.242566   15.840129    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.072359    5.835498   16.638288    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.792756    5.484565   17.482223    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488967    5.119612   18.243467    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.144603    4.747463   19.006607    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.949225    6.955214   19.049313    ( 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 05:37:21  -122.051347  -1.65
iter:   2 05:38:07  -172.510742  -0.95  -1.70
iter:   3 05:38:52  -117.472479  -1.61  -1.33
iter:   4 05:39:37  -112.257856  -2.14  -1.94
iter:   5 05:40:22  -111.739212  -2.84  -2.39
iter:   6 05:41:06  -111.679764  -3.19  -2.53
iter:   7 05:41:51  -111.572814c -3.49  -2.58
iter:   8 05:42:35  -111.548602c -4.28  -2.73
iter:   9 05:43:20  -111.533990c -3.99  -2.82
iter:  10 05:44:05  -111.526699c -4.24  -2.98
iter:  11 05:44:50  -111.523797c -4.91  -3.08
iter:  12 05:45:36  -111.533742c -4.54  -3.16
iter:  13 05:46:23  -111.522212c -4.80  -2.99
iter:  14 05:47:09  -111.517187c -5.01  -3.30
iter:  15 05:47:56  -111.516907c -5.49  -3.53
iter:  16 05:48:30  -111.517109c -5.63  -3.55
iter:  17 05:49:04  -111.516586c -6.03  -3.67
iter:  18 05:49:38  -111.516960c -5.60  -3.72
iter:  19 05:50:11  -111.516572c -6.39  -3.96
iter:  20 05:50:45  -111.517407c -6.20  -3.95
iter:  21 05:51:19  -111.516792c -6.43  -3.92
iter:  22 05:51:52  -111.516784c -6.69  -4.20c
iter:  23 05:52:26  -111.516639c -7.00  -4.29c
iter:  24 05:52:59  -111.516571c -7.10  -4.43c
iter:  25 05:53:33  -111.516647c -7.12  -4.52c
iter:  26 05:54:06  -111.516706c -7.46c -4.80c

Converged after 26 iterations.

Dipole moment: (0.023057, 1.055980, -0.163359) |e|*Ang

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

Kinetic:       -189.430305
Potential:      +27.932890
External:        +0.000000
XC:             +53.605389
Entropy (-ST):   -2.057469
Local:           -2.595945
--------------------------
Free energy:   -112.545441
Extrapolated:  -111.516706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41557    1.50407
  0   288     -0.39811    1.43613
  0   289     -0.35426    1.24323
  0   290     -0.31939    1.07372

  1   287     -0.37354    1.33158
  1   288     -0.35615    1.25210
  1   289     -0.33612    1.15620
  1   290     -0.30849    1.01936


Fermi level: -0.30462

No gap

Forces in eV/Ang:
  0 Pd    0.15786    0.03416    0.00009
  1 Pd    0.03788    0.01149    0.07022
  2 Au   -0.04785    0.02942   -0.16613
  3 Pd    0.02704    0.04887    0.03591
  4 Pd   -0.09886   -0.02871   -0.08496
  5 Pd   -0.07194   -0.03244   -0.07078
  6 Pd   -0.02912    0.00203    0.06532
  7 Au   -0.04720    0.00656    0.10220
  8 Au    0.05327    0.02316   -0.05585
  9 Pd    0.04575   -0.02050    0.00152
 10 Pd   -0.02388    0.02432   -0.00853
 11 Pd   -0.00266   -0.04857   -0.08716
 12 Pd    0.01682   -0.04347    0.06540
 13 Au    0.04122   -0.03679    0.03845
 14 Pd    0.00724   -0.00795   -0.03945
 15 Pd   -0.00353    0.02832   -0.05400
 16 Pd    0.06217   -0.03090   -0.02066
 17 Pd    0.00791   -0.03550   -0.12082
 18 Pd    0.06526    0.00828    0.08930
 19 Pd    0.05067    0.03262    0.16181
 20 Pd   -0.01337   -0.02777    0.15229
 21 Pd   -0.03503    0.01583    0.12270
 22 Pd   -0.00304    0.04032    0.06972
 23 Pd   -0.04508    0.00587    0.00321
 24 Pd    0.07155    0.02009   -0.00452
 25 Pd   -0.02009   -0.02003    0.01790
 26 Au   -0.09272    0.01817   -0.12219
 27 Au   -0.08816    0.01579   -0.02405
 28 Au    0.02057   -0.03762   -0.04653
 29 Au    0.00011   -0.00332   -0.09982
 30 Pd    0.00695    0.03075   -0.06732
 31 Pd   -0.02612   -0.06512    0.03936
 32 Pd    0.07005    0.02745    0.05586
 33 Pd    0.02034   -0.05348   -0.06467
 34 Pd    0.09978    0.04434   -0.06199
 35 Pd   -0.01096    0.02335    0.12950
 36 Pd   -0.02926    0.00860    0.04299
 37 Pd   -0.06699   -0.00011   -0.02823
 38 Au   -0.10413   -0.00449   -0.01065

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.369441    0.012625   10.115889    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136519    2.213705   10.108142    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.608905    3.988063   10.694062    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.767357    1.849865   10.864831    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238525    3.645324   11.623633    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461359    1.470986   11.613000    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949007    3.307554   12.543313    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.150422    1.141809   12.529535    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.700195    2.893615   13.367930    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890179    0.742059   13.373992    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393741    2.574850   14.205270    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601665    0.365500   14.201612    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090186    2.215447   15.027960    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.269932    0.012094   15.054008    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768744    1.828295   15.852952    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572651    4.040822   15.855766    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478451    1.486159   16.651657    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295724    3.651599   16.611539    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.238960    1.148703   17.526694    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994349    3.297059   17.525046    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913015    0.721295   18.284789    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673648    2.915073   18.265064    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560726    0.385197   19.062334    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370603    2.587961   19.018279    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871909    4.369440   10.055735    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665374    6.603635   10.026129    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.351754    6.249680   10.728475    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.984678    5.804336   11.588649    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.762718    5.492835   12.527381    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.527731    5.133606   13.376131    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197671    4.740888   14.198358    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664707    6.608139   15.042883    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870320    4.381509   15.039161    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397649    6.238401   15.840802    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.086815    5.837104   16.634009    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.795813    5.486187   17.509795    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485551    5.119312   18.246529    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.128182    4.744529   18.987362    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.928906    6.953244   19.040536    ( 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 05:54:57  -113.752127  -1.96
iter:   2 05:55:31  -124.855758  -1.69  -2.03
iter:   3 05:56:05  -113.014519  -2.19  -1.70
iter:   4 05:56:39  -111.673296  -2.79  -2.19
iter:   5 05:57:13  -111.613527  -3.38  -2.72
iter:   6 05:57:47  -111.595445c -3.74  -2.82
iter:   7 05:58:21  -111.580440c -4.47  -2.96
iter:   8 05:58:54  -111.576291c -4.26  -3.10
iter:   9 05:59:28  -111.577943c -4.93  -3.24
iter:  10 06:00:02  -111.573297c -5.06  -3.26
iter:  11 06:00:36  -111.573712c -5.23  -3.45
iter:  12 06:01:10  -111.572234c -5.42  -3.61
iter:  13 06:01:44  -111.572453c -5.77  -3.69
iter:  14 06:02:18  -111.572089c -6.08  -3.82
iter:  15 06:02:52  -111.572503c -6.03  -3.84
iter:  16 06:03:26  -111.572266c -6.28  -4.04c
iter:  17 06:04:00  -111.572715c -6.35  -4.13c
iter:  18 06:04:34  -111.572271c -6.83  -4.06c
iter:  19 06:05:08  -111.572429c -6.97  -4.30c
iter:  20 06:05:42  -111.572204c -6.89  -4.29c
iter:  21 06:06:17  -111.572275c -7.43c -4.52c

Converged after 21 iterations.

Dipole moment: (0.439323, 0.949435, -0.145907) |e|*Ang

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

Kinetic:       -192.569306
Potential:      +30.445280
External:        +0.000000
XC:             +54.175865
Entropy (-ST):   -2.044291
Local:           -2.601969
--------------------------
Free energy:   -112.594421
Extrapolated:  -111.572275

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42477    1.50674
  0   288     -0.40537    1.43117
  0   289     -0.36105    1.23521
  0   290     -0.33150    1.09170

  1   287     -0.38319    1.33674
  1   288     -0.36052    1.23273
  1   289     -0.34227    1.14482
  1   290     -0.31606    1.01475


Fermi level: -0.31311

No gap

Forces in eV/Ang:
  0 Pd    0.05008    0.03227   -0.00438
  1 Pd   -0.02877    0.00042    0.10107
  2 Au   -0.03220    0.00782   -0.06787
  3 Pd    0.01972    0.02925    0.05814
  4 Pd   -0.00952   -0.05047   -0.02177
  5 Pd   -0.01393   -0.04076   -0.01966
  6 Pd   -0.02947   -0.02656    0.03377
  7 Au    0.00610    0.02989    0.01902
  8 Au   -0.00680   -0.01733   -0.03028
  9 Pd    0.03281    0.03152   -0.01307
 10 Pd   -0.03040    0.00151   -0.05273
 11 Pd   -0.01970    0.01566   -0.08792
 12 Pd    0.04365   -0.01610    0.04551
 13 Au    0.03984   -0.00687   -0.00899
 14 Pd    0.05171   -0.02265   -0.02043
 15 Pd    0.01473   -0.01346   -0.02828
 16 Pd   -0.00216   -0.03950   -0.04599
 17 Pd    0.01737    0.01246   -0.04329
 18 Pd    0.01591   -0.00397    0.00710
 19 Pd    0.01859    0.03059    0.05966
 20 Pd    0.01157   -0.01769    0.07316
 21 Pd    0.01172    0.01500    0.05623
 22 Pd   -0.00885    0.00047    0.03263
 23 Pd   -0.03311    0.01042    0.03825
 24 Pd   -0.00504    0.06013    0.01783
 25 Pd   -0.02813    0.04642    0.04646
 26 Au    0.00078   -0.01488   -0.02760
 27 Au    0.00213    0.00674   -0.01623
 28 Au   -0.02382   -0.01866   -0.03277
 29 Au   -0.00418    0.01080   -0.06891
 30 Pd   -0.01441    0.00455   -0.08020
 31 Pd    0.04092   -0.04599    0.01893
 32 Pd    0.03853   -0.02927    0.01664
 33 Pd   -0.00469   -0.02734   -0.06525
 34 Pd    0.02187    0.01248   -0.04103
 35 Pd   -0.01182    0.01209    0.07840
 36 Pd   -0.01797    0.00363    0.01399
 37 Pd   -0.04266    0.01627    0.01355
 38 Au   -0.07801    0.00416    0.06199

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.388984    0.018986   10.118975    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.140399    2.216322   10.124197    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.606018    3.987496   10.665078    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768739    1.857295   10.871274    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.226868    3.638601   11.610137    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455466    1.465396   11.600114    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944599    3.308294   12.552502    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.144635    1.143765   12.541072    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.703968    2.894154   13.361488    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893649    0.742781   13.374393    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389968    2.575586   14.200446    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602585    0.364412   14.189055    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.097429    2.212480   15.040035    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.276934    0.010607   15.054778    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773564    1.824724   15.856065    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572619    4.040286   15.855427    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478543    1.482381   16.648743    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299807    3.651155   16.601762    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.249051    1.153254   17.539164    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000678    3.302034   17.546083    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916287    0.717187   18.301350    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672734    2.915767   18.276307    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556859    0.388011   19.066449    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363628    2.591605   19.017451    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873572    4.375660   10.056716    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661859    6.609262   10.029838    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.344262    6.248518   10.707662    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.976036    5.802360   11.577276    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.760312    5.489405   12.522359    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.527895    5.133679   13.360980    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199375    4.741104   14.187330    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668560    6.601056   15.051096    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.878310    4.377477   15.046974    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.399848    6.235000   15.835955    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093422    5.837649   16.629257    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796357    5.487778   17.530830    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482475    5.119301   18.248209    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.115766    4.745166   18.979261    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.910926    6.952864   19.044507    ( 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 06:07:09  -112.302940  -2.41
iter:   2 06:07:44  -117.347839  -2.15  -2.27
iter:   3 06:08:19  -112.023481  -2.53  -1.90
iter:   4 06:08:54  -111.678610  -3.26  -2.44
iter:   5 06:09:29  -111.604920  -3.96  -2.80
iter:   6 06:10:04  -111.603019c -4.51  -3.11
iter:   7 06:10:39  -111.596480c -4.77  -3.21
iter:   8 06:11:14  -111.594609c -4.82  -3.36
iter:   9 06:11:50  -111.595184c -5.33  -3.50
iter:  10 06:12:25  -111.593597c -5.50  -3.59
iter:  11 06:13:00  -111.593826c -5.41  -3.50
iter:  12 06:13:34  -111.593396c -6.02  -3.87
iter:  13 06:14:09  -111.593785c -6.15  -3.93
iter:  14 06:14:57  -111.593523c -6.28  -3.97
iter:  15 06:15:47  -111.593426c -6.44  -4.21c
iter:  16 06:16:38  -111.593576c -6.72  -4.39c
iter:  17 06:17:28  -111.593356c -7.16  -4.44c
iter:  18 06:18:18  -111.593463c -7.32  -4.52c
iter:  19 06:19:07  -111.593496c -7.38  -4.62c
iter:  20 06:19:56  -111.593447c -7.59c -4.67c

Converged after 20 iterations.

Dipole moment: (0.665449, 0.667351, -0.111691) |e|*Ang

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

Kinetic:       -194.493456
Potential:      +32.015135
External:        +0.000000
XC:             +54.499281
Entropy (-ST):   -2.036227
Local:           -2.596293
--------------------------
Free energy:   -112.611560
Extrapolated:  -111.593447

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43163    1.50890
  0   288     -0.41098    1.42842
  0   289     -0.36665    1.23203
  0   290     -0.34045    1.10495

  1   287     -0.38947    1.33673
  1   288     -0.36474    1.22297
  1   289     -0.34792    1.14174
  1   290     -0.32182    1.01216


Fermi level: -0.31938

No gap

Forces in eV/Ang:
  0 Pd   -0.03041    0.03229   -0.02572
  1 Pd   -0.03332    0.01900    0.05578
  2 Au   -0.00584   -0.00502   -0.02872
  3 Pd    0.00862    0.01398    0.02141
  4 Pd    0.01348   -0.02196   -0.01279
  5 Pd    0.01002   -0.01580   -0.02209
  6 Pd   -0.01276   -0.01834    0.01617
  7 Au    0.01990    0.02237    0.00635
  8 Au   -0.01924    0.00027   -0.00566
  9 Pd    0.00247    0.01886    0.00319
 10 Pd   -0.00444    0.00188   -0.02950
 11 Pd   -0.00228    0.00810   -0.05231
 12 Pd    0.02641   -0.00223    0.02354
 13 Au    0.01363   -0.00085    0.00315
 14 Pd    0.03865   -0.02214    0.00669
 15 Pd    0.02648   -0.02276   -0.01073
 16 Pd    0.00993   -0.02439   -0.03502
 17 Pd    0.00105    0.00150   -0.00952
 18 Pd   -0.02286   -0.01869   -0.00537
 19 Pd    0.01037    0.01002    0.01238
 20 Pd    0.00810    0.00444    0.01697
 21 Pd    0.01769    0.00746    0.01864
 22 Pd   -0.01094   -0.01101   -0.00111
 23 Pd   -0.01493   -0.00397    0.02017
 24 Pd   -0.02710    0.03040    0.00305
 25 Pd    0.01588    0.03998    0.03972
 26 Au    0.02869   -0.02969   -0.00406
 27 Au    0.00669   -0.01181   -0.00890
 28 Au   -0.00977   -0.00343    0.00550
 29 Au   -0.00799    0.01026   -0.03384
 30 Pd   -0.01564    0.00256   -0.04116
 31 Pd    0.03755   -0.02481    0.00513
 32 Pd    0.00367   -0.01664    0.00507
 33 Pd   -0.00030   -0.02189   -0.05371
 34 Pd    0.00326    0.00674   -0.02491
 35 Pd   -0.01805    0.01231    0.03476
 36 Pd   -0.01464    0.00092   -0.00487
 37 Pd   -0.01743    0.01840    0.02877
 38 Au   -0.04166    0.01200    0.05822

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.393437    0.026184   10.116716    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.138810    2.220801   10.137078    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.604768    3.986495   10.647671    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.770194    1.862526   10.875801    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.222047    3.633955   11.601412    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454118    1.461519   11.590416    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941741    3.307472   12.559037    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.143700    1.146068   12.548854    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.703905    2.896213   13.357677    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894495    0.744086   13.375544    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388370    2.576144   14.195215    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603871    0.363934   14.177166    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.103578    2.210802   15.048567    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281578    0.009677   15.055309    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780016    1.820296   15.859749    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575982    4.037093   15.854480    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480386    1.478129   16.643736    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301482    3.650480   16.596332    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.250623    1.153026   17.545281    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005184    3.305145   17.557664    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918808    0.716284   18.310602    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674333    2.916714   18.283468    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553450    0.387965   19.067410    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358709    2.592520   19.018561    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870851    4.381342   10.056962    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663581    6.616297   10.036302    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.343870    6.243748   10.696710    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.972280    5.799636   11.570826    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.758684    5.487683   12.521727    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.526388    5.134572   13.349052    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198730    4.741710   14.177792    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.674458    6.594949   15.055528    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882034    4.374170   15.051323    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401388    6.230796   15.827784    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096994    5.838683   16.624480    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794243    5.490175   17.544914    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479183    5.119364   18.247996    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.107842    4.747709   18.978641    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.897504    6.954306   19.052985    ( 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 06:21:15  -111.833852  -2.78
iter:   2 06:22:04  -114.520324  -2.57  -2.50
iter:   3 06:22:54  -111.713182  -2.95  -2.04
iter:   4 06:23:45  -111.616278  -3.75  -2.72
iter:   5 06:24:35  -111.606198c -4.35  -3.16
iter:   6 06:25:26  -111.605077c -5.03  -3.22
iter:   7 06:26:11  -111.602255c -4.93  -3.41
iter:   8 06:27:02  -111.601801c -5.40  -3.59
iter:   9 06:27:53  -111.602126c -5.74  -3.70
iter:  10 06:28:43  -111.601237c -5.84  -3.83
iter:  11 06:29:32  -111.602131c -6.13  -3.98
iter:  12 06:30:23  -111.601625c -6.44  -3.99
iter:  13 06:31:14  -111.601628c -6.66  -4.19c
iter:  14 06:32:03  -111.601443c -6.52  -4.30c
iter:  15 06:32:49  -111.601635c -7.08  -4.28c
iter:  16 06:33:37  -111.601455c -7.21  -4.44c
iter:  17 06:34:22  -111.601577c -7.45c -4.57c

Converged after 17 iterations.

Dipole moment: (0.417061, 0.215580, -0.060319) |e|*Ang

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

Kinetic:       -195.838908
Potential:      +33.115082
External:        +0.000000
XC:             +54.730139
Entropy (-ST):   -2.032233
Local:           -2.591774
--------------------------
Free energy:   -112.617693
Extrapolated:  -111.601577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43504    1.50808
  0   288     -0.41429    1.42712
  0   289     -0.37131    1.23687
  0   290     -0.34545    1.11168

  1   287     -0.39170    1.33054
  1   288     -0.36793    1.22090
  1   289     -0.35137    1.14084
  1   290     -0.32539    1.01190


Fermi level: -0.32301

No gap

Forces in eV/Ang:
  0 Pd   -0.03370    0.02803   -0.00558
  1 Pd   -0.02095    0.01693    0.00957
  2 Au   -0.00139   -0.00762   -0.00586
  3 Pd   -0.00244   -0.00211   -0.00105
  4 Pd    0.01400   -0.00832   -0.00122
  5 Pd    0.01683    0.00302   -0.01078
  6 Pd    0.00374   -0.00121    0.00612
  7 Au    0.00544   -0.00678   -0.01257
  8 Au   -0.00799   -0.00655    0.01415
  9 Pd    0.00033    0.01292    0.01499
 10 Pd    0.00808    0.00308   -0.01128
 11 Pd    0.00702    0.01124   -0.02074
 12 Pd    0.00597    0.00379    0.01422
 13 Au    0.00540    0.00213   -0.00161
 14 Pd    0.01911   -0.00544    0.00930
 15 Pd    0.00784   -0.01589    0.00337
 16 Pd    0.00525   -0.00663   -0.00536
 17 Pd    0.00719   -0.00057    0.02372
 18 Pd   -0.02271   -0.01670   -0.00333
 19 Pd   -0.01164   -0.00449   -0.01096
 20 Pd   -0.00381    0.00917   -0.02211
 21 Pd    0.01643    0.00099   -0.00857
 22 Pd   -0.01077   -0.01361   -0.02788
 23 Pd   -0.00033   -0.00208    0.00181
 24 Pd   -0.02046    0.01504   -0.00276
 25 Pd   -0.00269    0.02543    0.02147
 26 Au    0.02918   -0.00910   -0.00080
 27 Au    0.02473   -0.00480   -0.00756
 28 Au   -0.01027    0.00649    0.01064
 29 Au   -0.00106   -0.00344   -0.00906
 30 Pd   -0.00952   -0.00540    0.00036
 31 Pd    0.01046   -0.00438    0.01117
 32 Pd   -0.00583   -0.00762    0.01074
 33 Pd    0.00790   -0.00952   -0.01560
 34 Pd   -0.01487   -0.00937    0.02055
 35 Pd   -0.01213    0.00797   -0.00179
 36 Pd   -0.00177   -0.00055   -0.01339
 37 Pd   -0.00473    0.00604    0.01421
 38 Au   -0.01828    0.00981    0.02690

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.297    17.297   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.160    93.160   1.5% ||
Hamiltonian:                                12.601     0.075   0.0% |
 Atomic:                                     2.027     1.145   0.0% |
  XC Correction:                             0.882     0.882   0.0% |
 Calculate atomic Hamiltonians:              6.753     6.753   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 3.696     3.696   0.1% |
LCAO initialization:                        41.070     0.380   0.0% |
 LCAO eigensolver:                           3.934     0.001   0.0% |
  Calculate projections:                     0.020     0.020   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.590     0.590   0.0% |
  Orbital Layouts:                           0.232     0.232   0.0% |
  Potential matrix:                          3.047     3.047   0.0% |
  Sum over cells:                            0.024     0.024   0.0% |
 LCAO to grid:                              35.756    35.756   0.6% |
 Set positions (LCAO WFS):                   1.000     0.222   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.504     0.504   0.0% |
  ST tci:                                    0.213     0.213   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.360     0.360   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                6010.906   324.458   5.2% |-|
 Davidson:                                4905.338  1022.365  16.5% |------|
  Apply H:                                 500.543   487.984   7.9% |--|
   HMM T:                                   12.559    12.559   0.2% |
  Subspace diag:                           871.262     0.041   0.0% |
   calc_h_matrix:                          635.868   131.580   2.1% ||
    Apply H:                               504.288   490.930   7.9% |--|
     HMM T:                                 13.357    13.357   0.2% |
   diagonalize:                             16.550    16.550   0.3% |
   rotate_psi:                             218.803   218.803   3.5% ||
  calc. matrices:                         1794.152   796.926  12.8% |----|
   Apply H:                                997.226   971.860  15.7% |-----|
    HMM T:                                  25.366    25.366   0.4% |
  diagonalize:                             350.658   350.658   5.7% |-|
  rotate_psi:                              366.358   366.358   5.9% |-|
 Density:                                  466.476     0.008   0.0% |
  Atomic density matrices:                   1.885     1.885   0.0% |
  Mix:                                     199.404   199.404   3.2% ||
  Multipole moments:                         0.100     0.100   0.0% |
  Pseudo density:                          265.078   265.070   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              296.684     1.744   0.0% |
  Atomic:                                   44.218    22.808   0.4% |
   XC Correction:                           21.410    21.410   0.3% |
  Calculate atomic Hamiltonians:           159.599   159.599   2.6% ||
  Communicate:                               0.649     0.649   0.0% |
  Poisson:                                   1.090     1.090   0.0% |
  XC 3D grid:                               89.383    89.383   1.4% ||
 Orthonormalize:                            17.949     0.003   0.0% |
  calc_s_matrix:                             2.529     2.529   0.0% |
  inverse-cholesky:                          0.365     0.365   0.0% |
  projections:                              10.456    10.456   0.2% |
  rotate_psi_s:                              4.597     4.597   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      28.086    28.086   0.5% |
-------------------------------------------------------------------
Total:                                              6203.512 100.0%

Memory usage: 925.11 MiB
Date: Mon Mar 27 06:34:40 2023
