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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 06:43:22 2023
Arch:   x86_64
Pid:    67062
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: -8387214.729386

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: 173.80 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 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: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 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 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 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    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 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 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     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 06:45:24  -144.471208
iter:   2 06:46:13  -136.737444  -1.31  -1.21
iter:   3 06:46:58  -146.833096  -1.47  -1.26
iter:   4 06:47:43  -132.265373  -1.38  -1.22
iter:   5 06:48:32  -122.897957  -0.62  -1.31
iter:   6 06:49:04  -116.985736  -1.61  -1.69
iter:   7 06:49:40  -113.882483  -2.07  -1.81
iter:   8 06:50:12  -112.989560  -2.09  -1.85
iter:   9 06:50:43  -113.531283  -2.40  -1.94
iter:  10 06:51:21  -112.102067  -2.43  -1.96
iter:  11 06:51:52  -111.949879  -2.62  -2.12
iter:  12 06:52:29  -111.920514c -3.03  -2.26
iter:  13 06:53:01  -111.915844c -3.54  -2.26
iter:  14 06:53:39  -111.942872c -3.31  -2.30
iter:  15 06:54:09  -111.751990c -3.26  -2.33
iter:  16 06:54:47  -111.611329  -3.36  -2.43
iter:  17 06:55:19  -111.590768c -3.49  -2.72
iter:  18 06:55:50  -111.586856c -4.09  -2.96
iter:  19 06:56:27  -111.588558c -4.43  -3.06
iter:  20 06:56:57  -111.581400c -4.58  -3.09
iter:  21 06:57:35  -111.583421c -5.01  -3.24
iter:  22 06:58:06  -111.579118c -5.20  -3.23
iter:  23 06:58:44  -111.579105c -5.75  -3.40
iter:  24 06:59:15  -111.578438c -5.48  -3.44
iter:  25 06:59:52  -111.578727c -5.37  -3.56
iter:  26 07:00:22  -111.578398c -6.16  -3.64
iter:  27 07:00:53  -111.579013c -6.32  -3.71
iter:  28 07:01:29  -111.578402c -6.05  -3.69
iter:  29 07:01:58  -111.578554c -6.20  -3.75
iter:  30 07:02:35  -111.578484c -6.70  -4.09c
iter:  31 07:03:06  -111.578494c -6.91  -4.22c
iter:  32 07:03:41  -111.578497c -6.71  -4.35c
iter:  33 07:04:11  -111.578541c -7.12  -4.20c
iter:  34 07:04:42  -111.578473c -7.76c -4.58c

Converged after 34 iterations.

Dipole moment: (-0.403036, 0.013482, 0.002692) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -182.677568
Potential:      +19.180935
External:        +0.000000
XC:             +55.805288
Entropy (-ST):   -2.170504
Local:           -2.801876
--------------------------
Free energy:   -112.663725
Extrapolated:  -111.578473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.34221    1.37558
  0   291     -0.33250    1.33311
  0   292     -0.30040    1.18373
  0   293     -0.27812    1.07432

  1   290     -0.32557    1.30196
  1   291     -0.29707    1.16761
  1   292     -0.28101    1.08863
  1   293     -0.26812    1.02445


Fermi level: -0.26323

No gap

Forces in eV/Ang:
  0 Pd    0.11929    0.06728    0.52196
  1 Pd    0.13876    0.01912    0.32560
  2 Pd    0.01495   -0.14541   -0.31625
  3 Pd    0.01104    0.09752   -0.05547
  4 Au    0.14401   -0.11488   -0.73283
  5 Pd   -0.05720   -0.23715   -0.30066
  6 Pd   -0.20180   -0.10072   -0.02874
  7 Pd   -0.20514    0.15617   -0.00610
  8 Au   -0.08544   -0.44838    0.04819
  9 Pd    0.08842    0.33369    0.01275
 10 Pd    0.17245   -0.26270    0.37400
 11 Pd    0.20927   -0.00282    0.10239
 12 Pd   -0.18354    0.05098   -0.23897
 13 Pd   -0.29179    0.11292    0.07385
 14 Pd    0.21063    0.11041   -0.10987
 15 Pd    0.05842   -0.15709    0.35853
 16 Pd    0.06373   -0.00717   -0.01296
 17 Pd   -0.06602   -0.01384   -0.00299
 18 Pd   -0.21880    0.04464    0.30788
 19 Au   -0.02309    0.20582    0.56527
 20 Au    0.05688   -0.02756    0.70237
 21 Pd    0.23804    0.02001   -0.03186
 22 Pd    0.17450   -0.01324   -0.04905
 23 Pd   -0.03096   -0.01046   -0.27928
 24 Pd   -0.14808   -0.15892    0.08271
 25 Au    0.16227    0.01269   -0.61832
 26 Pd    0.14341    0.19186   -0.15601
 27 Pd   -0.21337    0.06327   -0.28095
 28 Au   -0.47479    0.02224   -0.14717
 29 Au    0.41710    0.13799    0.07406
 30 Pd    0.25671    0.09063    0.23801
 31 Au   -0.18557    0.11253    0.07864
 32 Pd   -0.26495   -0.04805    0.04121
 33 Pd    0.34354   -0.05200    0.04474
 34 Pd    0.00366    0.12264    0.05255
 35 Pd    0.00638   -0.03957    0.34713
 36 Pd    0.09674   -0.19089   -0.04301
 37 Pd   -0.19663    0.10784   -0.36092
 38 Pd   -0.28284   -0.05059   -0.59448

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291578    0.006728   10.121210    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088358    2.200124   10.101574    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588895    4.015514   10.856615    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793671    1.841595   10.882692    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.294050    3.652199   11.634182    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479096    1.441759   11.677398    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951718    3.287245   12.523816    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156551    1.114723   12.526080    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.681440    2.886111   13.350734    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903994    0.766106   13.347190    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399477    2.538310   14.202540    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608327    0.366087   14.175379    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056127    2.203310   14.960468    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.250470    0.011292   14.991750    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813631    1.842884   15.792603    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593242    4.014347   15.839443    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491189    1.464757   16.621520    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.273047    3.662303   16.622516    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.155185    1.103570   17.472829    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.969589    3.317900   17.498568    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.900839    0.729981   18.331503    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713788    2.932950   18.258081    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.604850    0.365045   19.075587    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379137    2.563534   19.052564    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854506    4.380532   10.077285    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.680374    6.595905   10.007182    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.396574    6.247453   10.872638    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.053144    5.868226   11.679370    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.719251    5.497754   12.511973    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.526527    5.142960   13.353321    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.202737    4.771855   14.188941    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.645589    6.605889   14.992229    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.842819    4.391619   14.988487    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.416587    6.223067   15.808065    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074847    5.874163   16.628070    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.767368    5.491573   17.476754    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.494490    5.110073   18.256965    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157402    4.773576   19.044399    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.943614    6.955945   19.021044    ( 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 07:05:33  -123.670034  -1.28
iter:   2 07:06:10  -182.846241  -0.85  -1.67
iter:   3 07:06:38  -119.869146  -1.48  -1.28
iter:   4 07:07:08  -113.522258  -1.98  -1.85
iter:   5 07:07:45  -112.457534  -2.58  -2.19
iter:   6 07:08:16  -112.353389  -3.16  -2.34
iter:   7 07:08:55  -112.111211  -2.77  -2.36
iter:   8 07:09:25  -112.004976  -3.64  -2.50
iter:   9 07:10:03  -111.952832c -3.64  -2.64
iter:  10 07:10:35  -111.939800c -3.66  -2.76
iter:  11 07:11:12  -111.933696c -4.34  -2.90
iter:  12 07:11:43  -111.948278c -4.45  -2.99
iter:  13 07:12:13  -111.936828c -4.65  -2.89
iter:  14 07:12:51  -111.927260c -4.36  -3.02
iter:  15 07:13:22  -111.927445c -4.79  -3.26
iter:  16 07:14:04  -111.926453c -5.18  -3.31
iter:  17 07:14:43  -111.925516c -5.25  -3.43
iter:  18 07:15:28  -111.925485c -5.26  -3.65
iter:  19 07:16:10  -111.927870c -5.38  -3.72
iter:  20 07:16:49  -111.925342c -6.09  -3.50
iter:  21 07:17:33  -111.925193c -6.15  -3.91
iter:  22 07:18:10  -111.925230c -6.16  -4.01c
iter:  23 07:18:55  -111.925075c -6.46  -4.10c
iter:  24 07:19:32  -111.925060c -6.94  -4.26c
iter:  25 07:20:17  -111.925300c -7.05  -4.33c
iter:  26 07:20:54  -111.925100c -6.85  -4.14c
iter:  27 07:21:38  -111.925147c -7.17  -4.50c
iter:  28 07:22:17  -111.925169c -7.50c -4.73c

Converged after 28 iterations.

Dipole moment: (0.123223, 0.197024, -0.012423) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -188.873517
Potential:      +24.216914
External:        +0.000000
XC:             +56.619731
Entropy (-ST):   -2.167615
Local:           -2.804489
--------------------------
Free energy:   -113.008976
Extrapolated:  -111.925169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.35027    1.35944
  0   291     -0.34275    1.32625
  0   292     -0.30862    1.16644
  0   293     -0.28880    1.06881

  1   290     -0.33660    1.29850
  1   291     -0.30550    1.15123
  1   292     -0.28917    1.07065
  1   293     -0.27892    1.01948


Fermi level: -0.27502

No gap

Forces in eV/Ang:
  0 Pd    0.11744    0.03218    0.28466
  1 Pd    0.15184   -0.05101    0.08174
  2 Pd   -0.00315    0.03261   -0.00152
  3 Pd    0.02570    0.04570   -0.08671
  4 Au   -0.16978    0.04996   -0.30965
  5 Pd   -0.06259    0.02810   -0.15674
  6 Pd   -0.10638    0.03409    0.04634
  7 Pd   -0.05837   -0.00886    0.04728
  8 Au    0.22750    0.24454   -0.07144
  9 Pd   -0.14516   -0.15865   -0.06040
 10 Pd   -0.00500    0.09855   -0.05622
 11 Pd    0.11041   -0.03887    0.00156
 12 Pd    0.00204   -0.00532    0.11104
 13 Pd   -0.02253   -0.01454    0.05140
 14 Pd   -0.09921   -0.03679    0.23633
 15 Pd   -0.03336    0.08198   -0.03608
 16 Pd   -0.00737   -0.03173    0.03475
 17 Pd    0.09916   -0.03085   -0.05887
 18 Pd    0.13549    0.09142    0.07714
 19 Au    0.06564   -0.10205    0.26248
 20 Au    0.03214    0.01646    0.26745
 21 Pd    0.03541   -0.07521    0.02627
 22 Pd   -0.00771    0.04508   -0.02619
 23 Pd   -0.01672    0.03588   -0.10882
 24 Pd   -0.05389   -0.06448    0.01535
 25 Au    0.15408   -0.10185   -0.19123
 26 Pd   -0.04978    0.06537   -0.08506
 27 Pd   -0.20771   -0.04833   -0.09225
 28 Au    0.07899    0.01319   -0.05674
 29 Au   -0.03921   -0.14078   -0.07428
 30 Pd    0.07195   -0.04381   -0.05196
 31 Au   -0.00028    0.02751    0.11246
 32 Pd   -0.00718   -0.03609    0.09341
 33 Pd   -0.02692    0.06189    0.07579
 34 Pd    0.07419   -0.02853   -0.07168
 35 Pd    0.06595    0.00125    0.16920
 36 Pd    0.03169   -0.02523    0.00007
 37 Pd   -0.18676    0.07209   -0.15789
 38 Pd   -0.17302   -0.03706   -0.26818

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309138    0.012477   10.170086    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110643    2.194419   10.120372    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588915    4.015551   10.847856    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797105    1.849813   10.870610    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.277241    3.655180   11.576541    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469910    1.438758   11.650127    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.933269    3.288674   12.528690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143870    1.117876   12.531683    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.706878    2.903790   13.343324    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888681    0.755797   13.340167    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403542    2.543212   14.205818    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.627469    0.361268   14.178344    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051401    2.204043   14.967537    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.239812    0.012579   15.000022    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807237    1.841389   15.818457    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590755    4.020089   15.844760    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492018    1.460692   16.625408    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283355    3.658165   16.615254    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165783    1.115933   17.490586    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976971    3.311029   17.545913    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.906302    0.731242   18.383170    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724560    2.924317   18.260422    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.608639    0.370186   19.071063    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376258    2.567628   19.031718    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.843918    4.368357   10.081400    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.703570    6.583824    9.967091    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.394389    6.260629   10.858032    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022021    5.864045   11.660500    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.716017    5.499967   12.501061    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.533050    5.129525   13.346267    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.218473    4.768967   14.189053    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.640525    6.612296   15.008081    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.834761    4.385915   15.000999    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.422616    6.229208   15.818524    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083998    5.874007   16.620750    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775587    5.490652   17.506806    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.500978    5.101820   18.255808    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.129288    4.785295   19.015354    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.914840    6.950052   18.972213    ( 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 07:24:15  -117.149971  -1.72
iter:   2 07:25:20  -151.435203  -1.21  -1.85
iter:   3 07:26:14  -116.419979  -1.79  -1.44
iter:   4 07:27:03  -112.882944  -2.32  -2.02
iter:   5 07:27:42  -112.219426  -2.91  -2.35
iter:   6 07:28:33  -112.208073  -3.76  -2.58
iter:   7 07:29:22  -112.076714c -3.29  -2.61
iter:   8 07:30:16  -112.065411c -4.37  -2.86
iter:   9 07:31:15  -112.054325c -4.15  -2.94
iter:  10 07:31:59  -112.052978c -4.32  -3.10
iter:  11 07:32:44  -112.051742c -5.04  -3.22
iter:  12 07:33:33  -112.064631c -4.66  -3.29
iter:  13 07:34:14  -112.050383c -5.14  -3.04
iter:  14 07:34:52  -112.049802c -5.14  -3.46
iter:  15 07:35:32  -112.049592c -5.61  -3.54
iter:  16 07:36:23  -112.049276c -5.64  -3.65
iter:  17 07:36:58  -112.049245c -5.78  -3.86
iter:  18 07:37:37  -112.049431c -6.03  -4.01c
iter:  19 07:38:20  -112.049101c -6.31  -3.95
iter:  20 07:38:49  -112.049132c -6.49  -3.90
iter:  21 07:39:24  -112.049001c -6.83  -4.20c
iter:  22 07:39:59  -112.048962c -7.02  -4.41c
iter:  23 07:40:38  -112.048985c -7.26  -4.48c
iter:  24 07:41:09  -112.049033c -7.28  -4.60c
iter:  25 07:41:44  -112.048995c -7.66c -4.73c

Converged after 25 iterations.

Dipole moment: (-0.831569, 0.356324, -0.026652) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -191.309849
Potential:      +26.127996
External:        +0.000000
XC:             +57.011205
Entropy (-ST):   -2.155097
Local:           -2.800800
--------------------------
Free energy:   -113.126544
Extrapolated:  -112.048995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36253    1.35496
  0   291     -0.35413    1.31768
  0   292     -0.32002    1.15724
  0   293     -0.30328    1.07470

  1   290     -0.34763    1.28821
  1   291     -0.31621    1.13857
  1   292     -0.29941    1.05541
  1   293     -0.28986    1.00774


Fermi level: -0.28831

No gap

Forces in eV/Ang:
  0 Pd    0.11019   -0.00534    0.07377
  1 Pd    0.09300   -0.07747    0.00030
  2 Pd   -0.04570    0.06700   -0.05465
  3 Pd    0.02488    0.01765    0.01573
  4 Au   -0.10953   -0.00484   -0.15364
  5 Pd   -0.05602    0.09013   -0.06185
  6 Pd    0.01716    0.03597    0.08664
  7 Pd   -0.01540   -0.00301    0.10034
  8 Au   -0.06392   -0.00995    0.03548
  9 Pd    0.01867   -0.02886   -0.00907
 10 Pd   -0.00010    0.09403   -0.11303
 11 Pd   -0.11227    0.03599   -0.04196
 12 Pd    0.06330   -0.04806    0.12549
 13 Pd    0.12499   -0.03906   -0.00955
 14 Pd   -0.07145   -0.03831    0.03561
 15 Pd   -0.02282    0.06506   -0.06380
 16 Pd    0.01388    0.01491   -0.02840
 17 Pd    0.07076   -0.00472   -0.10001
 18 Pd    0.17918    0.04882   -0.02395
 19 Au    0.06426   -0.03282    0.14827
 20 Au   -0.01231   -0.02357    0.15393
 21 Pd   -0.01281   -0.03049    0.05847
 22 Pd   -0.08766    0.05380    0.00207
 23 Pd    0.00052    0.04413   -0.01206
 24 Pd   -0.00376    0.01658    0.00509
 25 Au    0.08484   -0.10154   -0.06147
 26 Pd   -0.09240    0.03893   -0.04344
 27 Pd   -0.05880   -0.08461    0.03623
 28 Au    0.00375    0.04130   -0.00100
 29 Au    0.01478    0.04582   -0.01794
 30 Pd   -0.07506   -0.03806   -0.11204
 31 Au    0.03473   -0.03758    0.07217
 32 Pd    0.11208   -0.04286    0.06584
 33 Pd   -0.09733    0.00703   -0.01912
 34 Pd    0.06125   -0.10972   -0.13586
 35 Pd    0.05554   -0.01173    0.07616
 36 Pd   -0.04591    0.02481   -0.00579
 37 Pd   -0.10095    0.03589   -0.04038
 38 Pd   -0.06808   -0.00982   -0.01880

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.333555    0.014874   10.206971    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.134717    2.181239   10.132142    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582536    4.023321   10.832376    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802200    1.856898   10.867344    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.256651    3.654172   11.521915    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457438    1.447454   11.626443    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925767    3.293110   12.542735    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133929    1.120734   12.548286    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.706683    2.903549   13.346114    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886427    0.751886   13.336231    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407393    2.555283   14.195718    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.621646    0.364497   14.174815    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056246    2.198077   14.985310    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.249769    0.008936   15.002901    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797147    1.836715   15.832445    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587240    4.029699   15.842359    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495177    1.461128   16.622697    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296789    3.655658   16.597918    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192959    1.128468   17.498219    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.988865    3.306250   17.593483    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.907446    0.727990   18.435062    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.730107    2.916749   18.269360    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.599797    0.379808   19.068920    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374783    2.575477   19.018044    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.837232    4.363828   10.084849    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.727139    6.564554    9.934219    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382079    6.273982   10.843928    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.998381    5.851019   11.654546    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.709081    5.507087   12.494655    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.543212    5.132576   13.341841    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.217273    4.763517   14.176062    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.641093    6.610900   15.025811    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.844244    4.376843   15.016001    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.415475    6.231988   15.820516    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096509    5.859740   16.598952    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.786941    5.488081   17.534264    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.498209    5.099620   18.253953    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.100994    4.796534   18.993272    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.889893    6.945633   18.942319    ( 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 07:42:42  -113.620142  -1.92
iter:   2 07:43:21  -125.720942  -1.79  -2.12
iter:   3 07:44:00  -113.401924  -2.24  -1.70
iter:   4 07:44:39  -112.243409  -2.83  -2.23
iter:   5 07:45:16  -112.162275  -3.37  -2.65
iter:   6 07:45:46  -112.171524c -3.97  -2.78
iter:   7 07:46:34  -112.128556c -4.40  -2.78
iter:   8 07:47:05  -112.118465c -4.05  -2.99
iter:   9 07:47:50  -112.118810c -4.80  -3.23
iter:  10 07:48:21  -112.116352c -5.02  -3.26
iter:  11 07:48:58  -112.115399c -5.21  -3.38
iter:  12 07:49:28  -112.114886c -5.31  -3.57
iter:  13 07:50:05  -112.114866c -5.70  -3.73
iter:  14 07:50:55  -112.114791c -5.94  -3.70
iter:  15 07:51:27  -112.114895c -6.01  -3.86
iter:  16 07:52:03  -112.114646c -6.14  -3.89
iter:  17 07:52:35  -112.114632c -6.21  -3.88
iter:  18 07:53:24  -112.114602c -6.61  -4.25c
iter:  19 07:53:55  -112.114571c -7.02  -4.32c
iter:  20 07:54:32  -112.114655c -7.06  -4.37c
iter:  21 07:55:04  -112.114624c -7.01  -4.37c
iter:  22 07:55:47  -112.114570c -7.41c -4.56c

Converged after 22 iterations.

Dipole moment: (-1.649133, 0.716811, -0.065425) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.626971
Potential:      +27.940417
External:        +0.000000
XC:             +57.432703
Entropy (-ST):   -2.138575
Local:           -2.791432
--------------------------
Free energy:   -113.183858
Extrapolated:  -112.114570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37702    1.35648
  0   291     -0.36456    1.30091
  0   292     -0.33478    1.16023
  0   293     -0.31738    1.07450

  1   290     -0.36077    1.28361
  1   291     -0.32981    1.13593
  1   292     -0.31041    1.03976
  1   293     -0.30213    0.99837


Fermi level: -0.30245

No gap

Forces in eV/Ang:
  0 Pd    0.05954   -0.01760   -0.03734
  1 Pd    0.02277   -0.06270    0.01405
  2 Pd   -0.07500    0.04389    0.00198
  3 Pd    0.00042    0.00409    0.04119
  4 Au    0.00023   -0.05228   -0.05938
  5 Pd   -0.00128    0.04905    0.02001
  6 Pd    0.01586   -0.00257    0.03956
  7 Pd    0.03133    0.04484    0.05654
  8 Au   -0.07676    0.03252    0.01541
  9 Pd   -0.01555   -0.00745    0.00581
 10 Pd   -0.02949    0.01234   -0.09293
 11 Pd   -0.03514    0.05861   -0.02954
 12 Pd    0.07696   -0.01341    0.05166
 13 Pd    0.03775   -0.01329   -0.03465
 14 Pd   -0.02013   -0.02313    0.02872
 15 Pd    0.01484   -0.03602   -0.03551
 16 Pd    0.04706    0.00378   -0.06014
 17 Pd    0.00514    0.01173   -0.05194
 18 Pd    0.05087   -0.02007   -0.01567
 19 Au    0.04765    0.04076    0.06331
 20 Au   -0.04240   -0.00009    0.05236
 21 Pd   -0.03099    0.00579    0.02465
 22 Pd   -0.04731    0.01119   -0.02848
 23 Pd    0.02846    0.01106    0.00382
 24 Pd    0.01216    0.03685    0.00369
 25 Au    0.00248   -0.02812    0.01787
 26 Pd   -0.02013   -0.00911   -0.01084
 27 Pd   -0.00388   -0.01879    0.07498
 28 Au    0.04396    0.00465    0.02718
 29 Au   -0.07924    0.03397   -0.06333
 30 Pd   -0.03915   -0.00185   -0.08683
 31 Au    0.05783   -0.06319    0.01446
 32 Pd    0.07198   -0.03482    0.02545
 33 Pd   -0.03291    0.00214   -0.01286
 34 Pd    0.00445   -0.04258   -0.07374
 35 Pd   -0.00859   -0.01449    0.01674
 36 Pd   -0.06601    0.01423   -0.02057
 37 Pd   -0.00629    0.02116    0.00483
 38 Pd   -0.00123    0.01105    0.05725

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.348029    0.013807   10.215499    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.144870    2.170051   10.139067    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571570    4.030094   10.828034    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803578    1.859881   10.870688    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.251525    3.647131   11.495941    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453863    1.454484   11.620995    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.923915    3.293450   12.550915    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134307    1.127920   12.559300    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699138    2.908524   13.347949    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882521    0.749971   13.335546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405123    2.558894   14.183067    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618673    0.372243   14.170905    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066213    2.195465   14.995420    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254540    0.006987   14.999976    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792557    1.832970   15.841295    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588446    4.026888   15.838825    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502199    1.461233   16.614695    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300832    3.656256   16.587169    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205094    1.129562   17.500330    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.998018    3.310556   17.617114    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.902832    0.727461   18.458879    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.728865    2.915255   18.274374    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592886    0.383535   19.064155    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377860    2.578762   19.013027    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.836059    4.366082   10.086633    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.734697    6.556102    9.924559    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377376    6.277157   10.837933    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.989608    5.845924   11.660488    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.711973    5.509277   12.495474    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.536463    5.136476   13.332136    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.214351    4.762224   14.162974    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.647735    6.603354   15.032857    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853795    4.369876   15.023534    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.411471    6.233306   15.820462    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100359    5.851902   16.584682    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788772    5.485504   17.545657    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.490012    5.099663   18.250669    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.091451    4.802923   18.985752    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.881306    6.945504   18.937467    ( 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 07:56:33  -112.292087  -2.53
iter:   2 07:57:11  -113.516626  -2.91  -2.62
iter:   3 07:57:42  -112.223390  -3.18  -2.14
iter:   4 07:58:21  -112.142214  -4.10  -2.75
iter:   5 07:58:52  -112.138497c -4.63  -3.16
iter:   6 07:59:31  -112.137550c -4.64  -3.22
iter:   7 08:00:02  -112.135498c -4.83  -3.33
iter:   8 08:00:41  -112.135167c -5.20  -3.44
iter:   9 08:01:11  -112.135400c -5.47  -3.59
iter:  10 08:01:49  -112.135449c -5.54  -3.56
iter:  11 08:02:21  -112.134605c -5.75  -3.68
iter:  12 08:02:52  -112.134505c -6.22  -3.94
iter:  13 08:03:30  -112.134393c -6.26  -4.04c
iter:  14 08:04:01  -112.134385c -6.34  -4.19c
iter:  15 08:04:39  -112.134353c -6.73  -4.43c
iter:  16 08:05:11  -112.134329c -7.15  -4.52c
iter:  17 08:05:49  -112.134400c -7.43c -4.49c

Converged after 17 iterations.

Dipole moment: (-2.282443, 0.910247, -0.088696) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -194.682666
Potential:      +28.782193
External:        +0.000000
XC:             +57.605486
Entropy (-ST):   -2.130872
Local:           -2.773977
--------------------------
Free energy:   -113.199836
Extrapolated:  -112.134400

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38411    1.36149
  0   291     -0.36804    1.28969
  0   292     -0.34032    1.15832
  0   293     -0.32244    1.07013

  1   290     -0.36682    1.28409
  1   291     -0.33545    1.13448
  1   292     -0.31553    1.03568
  1   293     -0.30757    0.99589


Fermi level: -0.30839

No gap

Forces in eV/Ang:
  0 Pd    0.00379   -0.00635   -0.01196
  1 Pd    0.01052   -0.03269    0.00352
  2 Pd   -0.02306   -0.00482    0.00880
  3 Pd   -0.00677   -0.00766    0.03616
  4 Au    0.00442   -0.01083   -0.01773
  5 Pd    0.02142    0.00104    0.02969
  6 Pd    0.00977    0.00562   -0.00048
  7 Pd    0.02508    0.00558    0.00391
  8 Au   -0.04940   -0.00268    0.01864
  9 Pd   -0.00032    0.01536    0.01077
 10 Pd   -0.00612    0.01769   -0.05150
 11 Pd   -0.03118    0.02730   -0.00657
 12 Pd    0.02297    0.00740    0.03632
 13 Pd    0.02642   -0.00196   -0.01462
 14 Pd    0.01704   -0.02150    0.03464
 15 Pd    0.02889   -0.05717   -0.01062
 16 Pd    0.02958   -0.00104   -0.02291
 17 Pd    0.00449    0.00237   -0.01829
 18 Pd   -0.00237   -0.02718   -0.00886
 19 Au   -0.01511    0.03224    0.01991
 20 Au   -0.04898    0.01200    0.00878
 21 Pd    0.00889   -0.00331    0.00766
 22 Pd    0.00177   -0.00094   -0.03893
 23 Pd    0.01918   -0.00447   -0.01079
 24 Pd   -0.01308    0.01700    0.01351
 25 Au   -0.01298    0.01242    0.02743
 26 Pd    0.02660   -0.01982    0.00604
 27 Pd    0.03229    0.02247    0.02675
 28 Au   -0.01353    0.01614    0.01933
 29 Au   -0.00372    0.00906   -0.04101
 30 Pd   -0.04057   -0.00075   -0.03848
 31 Au    0.02093   -0.03459    0.01961
 32 Pd    0.00643   -0.00337    0.01862
 33 Pd    0.00355   -0.00076   -0.02702
 34 Pd   -0.00705    0.00437   -0.00607
 35 Pd   -0.02818    0.01050   -0.00490
 36 Pd   -0.03089   -0.00497   -0.01317
 37 Pd    0.00935    0.02109    0.00658
 38 Pd    0.00371    0.00901    0.03313

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.352650    0.012888   10.217562    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.149576    2.162751   10.141548    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565952    4.031237   10.827941    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803184    1.859814   10.875880    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.249872    3.644342   11.485656    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455443    1.456494   11.622712    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.924305    3.294527   12.553129    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137332    1.130219   12.562775    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.691699    2.910158   13.350656    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881062    0.750907   13.336531    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403866    2.562744   14.172924    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614050    0.377511   14.169083    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071594    2.195717   15.003345    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.259338    0.006141   14.997628    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793216    1.829015   15.849040    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592362    4.019178   15.836388    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507713    1.461018   16.609962    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303003    3.656532   16.581764    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208585    1.126782   17.500002    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.998489    3.315285   17.626875    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895404    0.728936   18.467290    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.730014    2.914030   18.276803    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591357    0.384614   19.057776    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381001    2.579195   19.009827    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.833721    4.368534   10.088954    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.735686    6.555107    9.924775    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.379421    6.275713   10.836830    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.990771    5.847332   11.664927    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.710962    5.512137   12.497907    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.534568    5.138088   13.324170    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.208455    4.761537   14.154452    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.652013    6.597138   15.037829    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.856970    4.367582   15.028348    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.410748    6.233783   15.817133    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100817    5.850322   16.579993    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785904    5.486307   17.548669    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484136    5.098897   18.248160    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.089321    4.807640   18.983976    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.878773    6.946452   18.939281    ( 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 08:06:37  -112.489746  -3.01
iter:   2 08:07:14  -119.379452  -2.27  -2.41
iter:   3 08:07:45  -112.484038  -2.76  -1.82
iter:   4 08:08:24  -112.168744  -3.50  -2.49
iter:   5 08:08:55  -112.142401  -4.11  -3.02
iter:   6 08:09:33  -112.142317c -5.06  -3.46
iter:   7 08:10:04  -112.142354c -5.29  -3.52
iter:   8 08:10:43  -112.141044c -5.40  -3.59
iter:   9 08:11:14  -112.141058c -5.82  -3.77
iter:  10 08:11:49  -112.140871c -6.08  -3.93
iter:  11 08:12:24  -112.140755c -6.06  -3.99
iter:  12 08:12:55  -112.140687c -6.45  -4.14c
iter:  13 08:13:33  -112.140577c -6.74  -4.19c
iter:  14 08:14:03  -112.140696c -7.17  -4.42c
iter:  15 08:14:41  -112.140552c -6.92  -4.25c
iter:  16 08:15:13  -112.140574c -7.16  -4.65c
iter:  17 08:15:52  -112.140567c -7.78c -4.68c

Converged after 17 iterations.

Dipole moment: (-2.611184, 1.003551, -0.099105) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -194.674644
Potential:      +28.760355
External:        +0.000000
XC:             +57.619829
Entropy (-ST):   -2.129189
Local:           -2.781513
--------------------------
Free energy:   -113.205162
Extrapolated:  -112.140567

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38618    1.36397
  0   291     -0.36776    1.28154
  0   292     -0.34128    1.15566
  0   293     -0.32260    1.06348

  1   290     -0.36889    1.28673
  1   291     -0.33677    1.13358
  1   292     -0.31756    1.03835
  1   293     -0.30818    0.99142


Fermi level: -0.30989

No gap

Forces in eV/Ang:
  0 Pd   -0.01763   -0.00228   -0.00302
  1 Pd   -0.00091    0.00009   -0.00211
  2 Pd   -0.00494   -0.01641    0.00436
  3 Pd    0.00560   -0.01077    0.01765
  4 Au    0.02527    0.00324   -0.01441
  5 Pd    0.00734   -0.00936    0.02274
  6 Pd   -0.01351    0.00862   -0.00481
  7 Pd    0.01727    0.00884   -0.00972
  8 Au   -0.01339   -0.00009    0.01247
  9 Pd   -0.00278    0.00872    0.02335
 10 Pd    0.01379   -0.01010   -0.01688
 11 Pd    0.00619    0.00380   -0.00089
 12 Pd   -0.00130    0.00544    0.00285
 13 Pd   -0.00955    0.01171   -0.00414
 14 Pd    0.00711   -0.00747    0.02352
 15 Pd    0.01888   -0.02689   -0.00439
 16 Pd    0.02425   -0.00646   -0.01721
 17 Pd    0.00278    0.00265   -0.00025
 18 Pd   -0.02015   -0.01035   -0.00453
 19 Au   -0.02101    0.00563    0.00789
 20 Au   -0.01848    0.01412    0.00297
 21 Pd   -0.00052   -0.00443    0.00011
 22 Pd   -0.00109   -0.00625   -0.03712
 23 Pd    0.01517   -0.00369   -0.01903
 24 Pd   -0.01538   -0.00019    0.01082
 25 Au   -0.00012    0.00102    0.02962
 26 Pd    0.02522   -0.00753   -0.00457
 27 Pd    0.01458    0.02385    0.00538
 28 Au   -0.00917    0.00296    0.01058
 29 Au   -0.00523    0.00186   -0.01648
 30 Pd    0.00486    0.00761   -0.00623
 31 Au    0.00927   -0.01668    0.00378
 32 Pd   -0.02658    0.00048    0.01055
 33 Pd    0.01194   -0.01368   -0.01714
 34 Pd   -0.01199    0.01516    0.00175
 35 Pd   -0.01553   -0.00307   -0.00838
 36 Pd    0.00145    0.00047   -0.01903
 37 Pd   -0.00705    0.01575   -0.00447
 38 Pd    0.00000    0.01217    0.00886

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.531    15.531   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     74.542    74.542   1.3% ||
Hamiltonian:                                11.351     0.062   0.0% |
 Atomic:                                     2.680     1.962   0.0% |
  XC Correction:                             0.718     0.718   0.0% |
 Calculate atomic Hamiltonians:              4.420     4.420   0.1% |
 Communicate:                                0.176     0.176   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.030     0.030   0.0% |
 XC 3D grid:                                 3.982     3.982   0.1% |
LCAO initialization:                        70.655     0.314   0.0% |
 LCAO eigensolver:                           6.292     0.001   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 2.466     2.466   0.0% |
  Orbital Layouts:                           0.263     0.263   0.0% |
  Potential matrix:                          3.498     3.498   0.1% |
  Sum over cells:                            0.022     0.022   0.0% |
 LCAO to grid:                              62.525    62.525   1.1% |
 Set positions (LCAO WFS):                   1.524     0.800   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.466     0.466   0.0% |
  ST tci:                                    0.197     0.197   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.483     0.483   0.0% |
Redistribute:                                0.019     0.019   0.0% |
SCF-cycle:                                5355.711   589.691  10.6% |---|
 Davidson:                                4098.186   854.639  15.4% |-----|
  Apply H:                                 383.500   376.252   6.8% |--|
   HMM T:                                    7.248     7.248   0.1% |
  Subspace diag:                           711.832     0.027   0.0% |
   calc_h_matrix:                          508.967   131.996   2.4% ||
    Apply H:                               376.971   369.508   6.6% |--|
     HMM T:                                  7.463     7.463   0.1% |
   diagonalize:                             15.440    15.440   0.3% |
   rotate_psi:                             187.398   187.398   3.4% ||
  calc. matrices:                         1568.059   807.106  14.5% |-----|
   Apply H:                                760.953   746.503  13.4% |----|
    HMM T:                                  14.449    14.449   0.3% |
  diagonalize:                             268.292   268.292   4.8% |-|
  rotate_psi:                              311.865   311.865   5.6% |-|
 Density:                                  364.841     0.005   0.0% |
  Atomic density matrices:                   1.230     1.230   0.0% |
  Mix:                                     134.396   134.396   2.4% ||
  Multipole moments:                         0.084     0.084   0.0% |
  Pseudo density:                          229.127   229.122   4.1% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              287.697     1.161   0.0% |
  Atomic:                                   88.690    71.946   1.3% ||
   XC Correction:                           16.744    16.744   0.3% |
  Calculate atomic Hamiltonians:           103.991   103.991   1.9% ||
  Communicate:                               1.632     1.632   0.0% |
  Poisson:                                   0.693     0.693   0.0% |
  XC 3D grid:                               91.529    91.529   1.6% ||
 Orthonormalize:                            15.296     0.002   0.0% |
  calc_s_matrix:                             2.488     2.488   0.0% |
  inverse-cholesky:                          0.463     0.463   0.0% |
  projections:                               8.744     8.744   0.2% |
  rotate_psi_s:                              3.598     3.598   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.739    32.739   0.6% |
-------------------------------------------------------------------
Total:                                              5561.033 100.0%

Memory usage: 925.12 MiB
Date: Mon Mar 27 08:16:03 2023
