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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 07:47:43 2023
Arch:   x86_64
Pid:    69510
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: 173.66 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      Au     Pd          
              Pd      Au     Pd                
        Pd             Pd             Au       
                PAu             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Au             Pd          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                PAu    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 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 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 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 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 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 Au     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 07:49:47  -142.786461
iter:   2 07:50:35  -134.823317  -1.35  -1.21
iter:   3 07:51:24  -151.236625  -1.39  -1.27
iter:   4 07:52:13  -129.643385  -1.35  -1.21
iter:   5 07:52:58  -119.404172  -0.69  -1.33
iter:   6 07:53:44  -115.289682  -1.70  -1.72
iter:   7 07:54:30  -113.118807  -2.24  -1.82
iter:   8 07:55:13  -113.081484  -2.06  -1.85
iter:   9 07:55:56  -112.057238  -2.64  -1.89
iter:  10 07:56:42  -111.634105  -2.42  -1.94
iter:  11 07:57:30  -111.500725  -2.46  -2.03
iter:  12 07:58:13  -111.143832  -2.98  -2.14
iter:  13 07:59:00  -111.144066  -3.39  -2.27
iter:  14 07:59:49  -110.902923c -3.11  -2.31
iter:  15 08:00:35  -110.850584  -3.05  -2.50
iter:  16 08:01:22  -110.831948c -3.70  -2.73
iter:  17 08:02:10  -110.871874c -3.80  -2.88
iter:  18 08:02:58  -110.819935c -4.10  -2.73
iter:  19 08:03:46  -110.819989c -4.54  -3.11
iter:  20 08:04:32  -110.819237c -5.10  -3.23
iter:  21 08:05:21  -110.817546c -4.99  -3.31
iter:  22 08:06:09  -110.816885c -5.22  -3.54
iter:  23 08:06:54  -110.816931c -5.66  -3.64
iter:  24 08:07:42  -110.817305c -5.68  -3.67
iter:  25 08:08:31  -110.816693c -6.37  -3.65
iter:  26 08:09:19  -110.816974c -5.96  -3.82
iter:  27 08:10:05  -110.817108c -6.28  -3.88
iter:  28 08:10:52  -110.817143c -6.45  -3.93
iter:  29 08:11:40  -110.817111c -6.62  -4.09c
iter:  30 08:12:25  -110.817038c -6.65  -4.28c
iter:  31 08:13:13  -110.817104c -7.10  -4.37c
iter:  32 08:14:02  -110.817018c -7.29  -4.32c
iter:  33 08:14:50  -110.817020c -7.41c -4.49c

Converged after 33 iterations.

Dipole moment: (0.741316, 1.074993, -0.137724) |e|*Ang

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

Kinetic:       -169.103241
Potential:       +8.339186
External:        +0.000000
XC:             +53.863592
Entropy (-ST):   -2.100841
Local:           -2.866137
--------------------------
Free energy:   -111.867440
Extrapolated:  -110.817020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.33873    1.40017
  0   291     -0.31245    1.28440
  0   292     -0.28001    1.12951
  0   293     -0.26904    1.07525

  1   290     -0.33759    1.39538
  1   291     -0.29177    1.18686
  1   292     -0.28041    1.13152
  1   293     -0.24002    0.93042


Fermi level: -0.25396

No gap

Forces in eV/Ang:
  0 Pd    0.27384   -0.06666    0.34962
  1 Pd    0.20605    0.06559    0.33261
  2 Pd   -0.04016    0.19532    0.05217
  3 Pd   -0.11976    0.12052    0.04030
  4 Pd   -0.00764    0.28698   -0.27153
  5 Au   -0.26991    0.01440   -0.68733
  6 Pd    0.03074    0.13446   -0.04953
  7 Au    0.19411    0.08441   -0.28879
  8 Pd   -0.07416    0.04778    0.11454
  9 Pd    0.19881    0.04275   -0.08045
 10 Pd   -0.10043    0.31261   -0.05515
 11 Pd   -0.22040   -0.06515   -0.18720
 12 Pd    0.21151    0.23505   -0.05417
 13 Au   -0.03096   -0.11332   -0.20507
 14 Pd   -0.16385    0.32762   -0.13090
 15 Pd   -0.30770   -0.10844   -0.08861
 16 Au   -0.20442    0.37837    0.08666
 17 Au    0.13339   -0.24457    0.18331
 18 Pd    0.37598    0.19379    0.61696
 19 Pd    0.29705   -0.13558    0.33820
 20 Pd   -0.01035    0.11627    0.19873
 21 Pd   -0.13541    0.04075    0.00225
 22 Pd   -0.05265    0.09824    0.27297
 23 Pd   -0.00548    0.03708    0.01794
 24 Pd   -0.02019   -0.05061    0.26848
 25 Pd    0.06316   -0.08809    0.04908
 26 Pd   -0.17040   -0.09083    0.05131
 27 Pd   -0.21437   -0.46162   -0.34749
 28 Pd    0.08829   -0.31503   -0.17272
 29 Pd    0.08005   -0.14161   -0.28146
 30 Pd    0.03614   -0.18983   -0.41453
 31 Au    0.03931    0.00591   -0.00300
 32 Pd    0.04964   -0.39576   -0.14564
 33 Au   -0.27835    0.05540   -0.05784
 34 Au    0.42080   -0.17146    0.50518
 35 Pd    0.13951   -0.08881    0.42769
 36 Pd   -0.16733   -0.06769    0.18275
 37 Pd   -0.08523    0.02300   -0.17169
 38 Pd   -0.16040   -0.02279   -0.41982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307033   -0.006666   10.103976    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095087    2.204771   10.102274    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583384    4.049587   10.893456    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780592    1.843895   10.892269    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278884    3.692385   11.680311    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.457825    1.466915   11.638731    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.974971    3.310764   12.521736    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.196476    1.107547   12.497811    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682568    2.935727   13.357369    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915032    0.737012   13.337870    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372190    2.595842   14.159625    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.565360    0.359854   14.146420    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.095633    2.221717   14.978948    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.276553   -0.011332   14.963859    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776183    1.864605   15.790501    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.556630    4.019211   15.794730    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.464374    1.503312   16.631482    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.292988    3.639230   16.641147    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214663    1.118485   17.503737    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001603    3.283760   17.475861    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894116    0.744365   18.281139    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676443    2.935025   18.261491    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582135    0.376193   19.107788    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381685    2.568289   19.082285    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867295    4.391363   10.095862    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670463    6.585827   10.073921    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365193    6.219184   10.893371    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.053044    5.815737   11.672715    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.775559    5.464027   12.509417    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492822    5.115001   13.317769    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180680    4.743810   14.123687    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.668078    6.595227   14.984065    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874278    4.356848   14.969801    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.354398    6.233807   15.797807    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.116561    5.844753   16.673333    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.780681    5.486649   17.484811    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468084    5.122392   18.279542    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.168542    4.765092   19.063323    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.955858    6.958726   19.038510    ( 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 08:16:15  -122.461816  -1.24
iter:   2 08:17:03  -180.548305  -0.91  -1.69
iter:   3 08:17:50  -118.024352  -1.55  -1.28
iter:   4 08:18:38  -112.788725  -2.02  -1.88
iter:   5 08:19:26  -111.677094  -2.56  -2.13
iter:   6 08:20:14  -111.591600  -3.01  -2.30
iter:   7 08:21:01  -111.214686  -2.91  -2.32
iter:   8 08:21:49  -111.178004  -3.78  -2.60
iter:   9 08:22:37  -111.148186c -3.71  -2.67
iter:  10 08:23:24  -111.133603c -3.85  -2.78
iter:  11 08:24:09  -111.128645c -4.41  -2.91
iter:  12 08:24:57  -111.130290c -4.42  -3.01
iter:  13 08:25:46  -111.145799c -4.58  -3.07
iter:  14 08:26:34  -111.124690c -4.37  -2.92
iter:  15 08:27:19  -111.125546c -4.90  -3.28
iter:  16 08:28:07  -111.123391c -5.34  -3.37
iter:  17 08:28:55  -111.122634c -5.06  -3.46
iter:  18 08:29:42  -111.122579c -5.43  -3.74
iter:  19 08:30:31  -111.122594c -5.80  -3.86
iter:  20 08:31:19  -111.122447c -6.17  -3.77
iter:  21 08:32:07  -111.122362c -6.26  -3.96
iter:  22 08:32:56  -111.122230c -6.30  -4.02c
iter:  23 08:33:44  -111.122332c -6.77  -4.15c
iter:  24 08:34:32  -111.122330c -6.78  -4.29c
iter:  25 08:35:21  -111.122365c -6.90  -4.36c
iter:  26 08:36:09  -111.122421c -7.07  -4.66c
iter:  27 08:36:58  -111.122393c -7.34  -4.56c
iter:  28 08:37:47  -111.122401c -7.87c -4.85c

Converged after 28 iterations.

Dipole moment: (0.267180, 1.887586, -0.237260) |e|*Ang

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

Kinetic:       -178.762183
Potential:      +16.813498
External:        +0.000000
XC:             +54.718538
Entropy (-ST):   -2.104491
Local:           -2.840009
--------------------------
Free energy:   -112.174646
Extrapolated:  -111.122401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.35169    1.41505
  0   291     -0.31726    1.26322
  0   292     -0.28893    1.12722
  0   293     -0.28281    1.09698

  1   290     -0.34469    1.38569
  1   291     -0.29491    1.15650
  1   292     -0.27834    1.07481
  1   293     -0.24597    0.91332


Fermi level: -0.26335

No gap

Forces in eV/Ang:
  0 Pd    0.19907   -0.09045    0.15627
  1 Pd    0.15086    0.07989    0.09544
  2 Pd   -0.01314    0.03241   -0.05695
  3 Pd   -0.05299    0.06573    0.01002
  4 Pd   -0.08850   -0.03420   -0.27099
  5 Au   -0.03746   -0.00161   -0.30764
  6 Pd    0.00985   -0.00224    0.02511
  7 Au   -0.13455    0.03507    0.14406
  8 Pd    0.07079   -0.06479   -0.06913
  9 Pd   -0.00219   -0.00439   -0.01360
 10 Pd   -0.01772   -0.04352   -0.15473
 11 Pd    0.05783    0.03278   -0.08627
 12 Pd   -0.05287   -0.05160   -0.01534
 13 Au   -0.06444    0.05282    0.01677
 14 Pd   -0.07482   -0.03215    0.00139
 15 Pd   -0.05555    0.11557   -0.01271
 16 Au    0.00385   -0.22656   -0.01435
 17 Au    0.10546    0.10042   -0.08006
 18 Pd    0.18767    0.04284    0.20375
 19 Pd    0.15914   -0.05812    0.27049
 20 Pd    0.07421    0.02046    0.16743
 21 Pd   -0.06669    0.01011    0.12914
 22 Pd   -0.08583    0.03233    0.05692
 23 Pd   -0.05138    0.04044    0.10780
 24 Pd    0.01275   -0.05008    0.04424
 25 Pd    0.10647   -0.06898   -0.01745
 26 Pd   -0.09012    0.01394   -0.10237
 27 Pd   -0.11129   -0.01369   -0.24241
 28 Pd    0.00927    0.01638    0.01452
 29 Pd   -0.01465   -0.02953   -0.04382
 30 Pd   -0.00461    0.05276    0.04621
 31 Au   -0.17587    0.01822   -0.02523
 32 Pd   -0.06111    0.08602   -0.00452
 33 Au    0.16955   -0.06481    0.06267
 34 Au    0.02019    0.01165   -0.27510
 35 Pd    0.18526   -0.02890    0.22870
 36 Pd   -0.05983   -0.03308    0.04108
 37 Pd   -0.12292   -0.01858    0.00899
 38 Pd   -0.07990    0.06019   -0.02359

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.337461   -0.018962   10.131429    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118108    2.215808   10.122194    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580791    4.058532   10.888208    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.771250    1.854739   10.894503    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268379    3.696003   11.641570    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.446316    1.467109   11.584711    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.976932    3.314063   12.523348    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.185951    1.113864   12.506936    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688846    2.929449   13.352353    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920042    0.737633   13.334155    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367467    2.599054   14.140150    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566257    0.361945   14.131418    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.095079    2.221934   14.975727    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.268231   -0.008183   14.960381    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763132    1.869538   15.787196    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.542014    4.029796   15.790904    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.459409    1.486955   16.632107    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.308799    3.644444   16.636680    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.246469    1.128605   17.543798    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.027998    3.273403   17.516310    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902482    0.749826   18.305895    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665093    2.937281   18.276586    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570747    0.382558   19.121644    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375557    2.573980   19.095311    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868245    4.384192   10.108123    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684531    6.575463   10.073189    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.350188    6.218402   10.882811    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.034410    5.801918   11.635290    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.778976    5.457591   12.506534    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493236    5.107813   13.305214    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.181100    4.744925   14.118089    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.648643    6.597506   14.981048    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.868478    4.356382   14.965417    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.366767    6.227729   15.803572    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.130055    5.841569   16.654683    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.805945    5.480931   17.522764    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456687    5.116748   18.289164    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.151974    4.763538   19.059823    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.942308    6.965131   19.024646    ( 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 08:38:58  -117.271206  -1.71
iter:   2 08:39:47  -161.524652  -1.12  -1.81
iter:   3 08:40:36  -116.102642  -1.73  -1.37
iter:   4 08:41:23  -112.165051  -2.25  -1.99
iter:   5 08:42:11  -111.412000  -2.87  -2.32
iter:   6 08:42:59  -111.401653  -3.67  -2.55
iter:   7 08:43:48  -111.257788c -3.32  -2.59
iter:   8 08:44:35  -111.249624c -4.35  -2.86
iter:   9 08:45:24  -111.237997c -4.16  -2.93
iter:  10 08:46:14  -111.232804c -4.33  -3.06
iter:  11 08:47:01  -111.231226c -4.88  -3.18
iter:  12 08:47:49  -111.228949c -4.91  -3.29
iter:  13 08:48:36  -111.228897c -4.97  -3.44
iter:  14 08:49:23  -111.233013c -5.37  -3.59
iter:  15 08:50:06  -111.229390c -5.34  -3.30
iter:  16 08:50:53  -111.228434c -5.62  -3.58
iter:  17 08:51:44  -111.228309c -5.88  -3.87
iter:  18 08:52:31  -111.228263c -6.23  -3.98
iter:  19 08:53:17  -111.228133c -6.19  -4.06c
iter:  20 08:54:06  -111.228302c -6.59  -4.21c
iter:  21 08:54:56  -111.228114c -6.91  -4.23c
iter:  22 08:55:45  -111.228095c -6.88  -4.26c
iter:  23 08:56:31  -111.228141c -7.28  -4.50c
iter:  24 08:57:20  -111.228138c -7.43c -4.65c

Converged after 24 iterations.

Dipole moment: (-0.071266, 1.922553, -0.241588) |e|*Ang

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

Kinetic:       -183.276605
Potential:      +20.495725
External:        +0.000000
XC:             +55.457529
Entropy (-ST):   -2.091449
Local:           -2.859064
--------------------------
Free energy:   -112.273863
Extrapolated:  -111.228138

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36314    1.42311
  0   291     -0.32397    1.25020
  0   292     -0.29574    1.11398
  0   293     -0.29194    1.09519

  1   290     -0.35559    1.39162
  1   291     -0.30165    1.14305
  1   292     -0.27777    1.02465
  1   293     -0.24903    0.88150


Fermi level: -0.27284

No gap

Forces in eV/Ang:
  0 Pd    0.17129   -0.05372    0.01316
  1 Pd    0.04592    0.00383    0.02649
  2 Pd   -0.01500   -0.04349   -0.08653
  3 Pd    0.01901    0.00545   -0.00474
  4 Pd   -0.05530   -0.08834   -0.15536
  5 Au    0.01306   -0.02498   -0.16569
  6 Pd   -0.04833    0.00150    0.09406
  7 Au   -0.08757    0.00272    0.11399
  8 Pd    0.05072   -0.04410   -0.06302
  9 Pd   -0.06993   -0.02021    0.01329
 10 Pd   -0.02575   -0.05170   -0.06234
 11 Pd    0.05924    0.01393   -0.08126
 12 Pd   -0.07284   -0.03762    0.05040
 13 Au   -0.04621    0.05302   -0.03408
 14 Pd    0.01417   -0.11570    0.05700
 15 Pd    0.07004    0.00236    0.03442
 16 Au    0.06936    0.03139    0.01169
 17 Au   -0.03142   -0.08104   -0.04318
 18 Pd    0.03413    0.04727    0.06023
 19 Pd   -0.00083    0.08799    0.12732
 20 Pd    0.10843   -0.07452    0.07008
 21 Pd    0.08835   -0.04912    0.08197
 22 Pd   -0.02481   -0.01554    0.00343
 23 Pd   -0.05952    0.01853   -0.01385
 24 Pd    0.04695   -0.01670   -0.04145
 25 Pd    0.03460    0.01904    0.00843
 26 Pd   -0.01369    0.05711   -0.10847
 27 Pd   -0.07660    0.05767   -0.05873
 28 Pd   -0.05418    0.10215    0.04258
 29 Pd   -0.00073    0.05509    0.05385
 30 Pd   -0.04089    0.03471   -0.05449
 31 Au    0.00391    0.01595    0.07667
 32 Pd   -0.03395    0.08027    0.05008
 33 Au   -0.04491   -0.01183    0.00360
 34 Au    0.08580   -0.00606   -0.08434
 35 Pd    0.00645    0.04697    0.09570
 36 Pd    0.04009   -0.02996   -0.00051
 37 Pd   -0.06323    0.02622   -0.02934
 38 Pd   -0.09649    0.00849    0.02532

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.376588   -0.032082   10.147946    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.135885    2.221385   10.137473    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577208    4.058100   10.874552    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768936    1.861098   10.895163    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256406    3.688222   11.601491    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.440603    1.463823   11.532484    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971224    3.317094   12.536685    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.171723    1.117666   12.523265    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697595    2.921333   13.342820    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914391    0.735510   13.333669    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.360850    2.596579   14.123157    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572445    0.363978   14.111981    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087001    2.219396   14.980970    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.258122   -0.000773   14.951874    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.758191    1.858869   15.792461    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.542705    4.032998   15.793263    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.464933    1.489363   16.634991    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.312029    3.632231   16.630948    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.267938    1.141424   17.574912    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.041528    3.280250   17.553856    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920917    0.742757   18.327673    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671608    2.931690   18.294043    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562220    0.383961   19.130631    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364714    2.579229   19.098620    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875010    4.378471   10.110105    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695601    6.573119   10.074656    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.340480    6.225120   10.863985    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.013909    5.799412   11.608493    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.773664    5.465907   12.509449    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494210    5.111178   13.304721    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175905    4.748085   14.103483    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.642098    6.600709   14.990665    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.862002    4.363004   14.969118    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.362045    6.224332   15.805657    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.152219    5.837516   16.641315    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.818261    5.484326   17.555902    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456006    5.109554   18.294919    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.135640    4.766899   19.052357    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.921591    6.968556   19.018034    ( 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 08:58:33  -113.757200  -1.87
iter:   2 08:59:21  -123.174017  -1.69  -2.01
iter:   3 09:00:10  -113.539954  -2.12  -1.73
iter:   4 09:01:00  -111.561180  -2.73  -2.08
iter:   5 09:01:48  -111.331285  -3.26  -2.51
iter:   6 09:02:35  -111.308374c -3.91  -2.76
iter:   7 09:03:26  -111.296991c -4.37  -2.92
iter:   8 09:04:14  -111.287560c -4.15  -3.04
iter:   9 09:05:01  -111.286377c -4.77  -3.24
iter:  10 09:05:51  -111.285961c -4.97  -3.34
iter:  11 09:06:42  -111.285477c -5.13  -3.34
iter:  12 09:07:31  -111.284159c -5.24  -3.54
iter:  13 09:08:19  -111.284134c -5.65  -3.63
iter:  14 09:09:07  -111.284081c -5.82  -3.79
iter:  15 09:09:56  -111.283858c -5.76  -3.80
iter:  16 09:10:43  -111.283898c -6.15  -3.97
iter:  17 09:11:30  -111.283574c -6.25  -4.02c
iter:  18 09:12:20  -111.283612c -6.53  -3.97
iter:  19 09:13:10  -111.283446c -6.53  -4.21c
iter:  20 09:13:58  -111.283482c -7.16  -4.36c
iter:  21 09:14:46  -111.283468c -7.05  -4.36c
iter:  22 09:15:35  -111.283505c -7.31  -4.54c
iter:  23 09:16:24  -111.283592c -7.39  -4.66c
iter:  24 09:17:12  -111.283520c -7.89c -4.73c

Converged after 24 iterations.

Dipole moment: (0.058925, 1.977587, -0.246743) |e|*Ang

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

Kinetic:       -186.799087
Potential:      +23.345664
External:        +0.000000
XC:             +56.061538
Entropy (-ST):   -2.074703
Local:           -2.854284
--------------------------
Free energy:   -112.320871
Extrapolated:  -111.283520

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37557    1.42899
  0   291     -0.33389    1.24517
  0   292     -0.30485    1.10469
  0   293     -0.30142    1.08765

  1   290     -0.36714    1.39396
  1   291     -0.31002    1.13015
  1   292     -0.28254    0.99352
  1   293     -0.25099    0.83724


Fermi level: -0.28384

No gap

Forces in eV/Ang:
  0 Pd    0.10572   -0.01110   -0.07909
  1 Pd   -0.02327   -0.04362    0.00406
  2 Pd   -0.00832   -0.01623   -0.03414
  3 Pd    0.02634   -0.01729   -0.00404
  4 Pd   -0.03872   -0.04842   -0.05158
  5 Au    0.06612   -0.03955   -0.07966
  6 Pd   -0.02770    0.01554    0.05326
  7 Au   -0.02227    0.01574   -0.02194
  8 Pd   -0.02033    0.02553   -0.01328
  9 Pd   -0.05518   -0.00015    0.03529
 10 Pd   -0.03350    0.00927   -0.03361
 11 Pd   -0.00151    0.01370   -0.03447
 12 Pd   -0.00384    0.00279    0.08835
 13 Au   -0.01476   -0.00319    0.03608
 14 Pd    0.04461   -0.01073    0.04581
 15 Pd    0.01238   -0.05292    0.02506
 16 Au    0.01053   -0.03879   -0.00635
 17 Au    0.00153    0.02686   -0.04412
 18 Pd   -0.00468    0.01057   -0.00461
 19 Pd   -0.02872    0.07038    0.02531
 20 Pd    0.03718   -0.04022    0.02376
 21 Pd    0.07705   -0.03016    0.02151
 22 Pd    0.04155   -0.05362   -0.05456
 23 Pd   -0.02357   -0.00374   -0.00544
 24 Pd    0.03926   -0.00030   -0.02093
 25 Pd    0.00170    0.05305    0.02988
 26 Pd    0.01303    0.01513   -0.05994
 27 Pd   -0.02349    0.02068    0.01275
 28 Pd   -0.04013    0.03678    0.03146
 29 Pd   -0.01648    0.04570   -0.01265
 30 Pd   -0.06979    0.01240   -0.03267
 31 Au   -0.02083   -0.00505    0.09302
 32 Pd    0.05300   -0.02427    0.04866
 33 Au    0.06625    0.00226   -0.00820
 34 Au   -0.05270    0.01513   -0.01307
 35 Pd   -0.03681    0.04402    0.01748
 36 Pd    0.06893   -0.01840   -0.01461
 37 Pd   -0.01862    0.03279   -0.04942
 38 Pd   -0.08234   -0.00785    0.06793

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.406236   -0.038949   10.146123    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.141055    2.218588   10.145501    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574661    4.057255   10.865513    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.770453    1.862150   10.895160    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246527    3.680536   11.577865    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.445838    1.457633   11.498872    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966137    3.320739   12.547784    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.163839    1.121785   12.525495    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697986    2.921760   13.337947    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906381    0.735033   13.337635    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.353673    2.598167   14.111372    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573656    0.366487   14.099556    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084539    2.219588   14.993818    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.252178    0.001073   14.953322    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.760855    1.855604   15.799453    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.542220    4.027808   15.796670    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.466939    1.483947   16.635262    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.315254    3.632236   16.623299    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.278046    1.148183   17.589345    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.045308    3.290189   17.573575    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.932214    0.736188   18.340472    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682228    2.926365   18.303739    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563862    0.378155   19.128172    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357681    2.580995   19.100361    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882300    4.375831   10.109881    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700799    6.578149   10.079107    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.337295    6.228818   10.849388    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.002168    5.798827   11.597331    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767331    5.471818   12.513784    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492529    5.117139   13.300839    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165194    4.750356   14.093242    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.635318    6.601246   15.005564    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866636    4.360749   14.975874    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.370231    6.223084   15.805685    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.154188    5.837591   16.634725    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.820113    5.490356   17.573208    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463345    5.104196   18.296159    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.126304    4.772144   19.042779    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.902625    6.969177   19.022636    ( 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 09:18:23  -112.367180  -2.28
iter:   2 09:19:10  -117.481260  -2.06  -2.19
iter:   3 09:19:59  -112.278071  -2.40  -1.90
iter:   4 09:20:49  -111.432038  -3.14  -2.26
iter:   5 09:21:35  -111.316361  -3.81  -2.67
iter:   6 09:22:17  -111.312131c -4.58  -3.08
iter:   7 09:23:06  -111.309416c -4.76  -3.16
iter:   8 09:23:55  -111.306877c -4.50  -3.27
iter:   9 09:24:38  -111.305938c -5.19  -3.53
iter:  10 09:25:24  -111.306796c -5.47  -3.57
iter:  11 09:26:13  -111.305606c -5.61  -3.53
iter:  12 09:26:59  -111.305117c -5.67  -3.76
iter:  13 09:27:46  -111.305256c -6.08  -3.91
iter:  14 09:28:36  -111.305045c -6.41  -4.08c
iter:  15 09:29:25  -111.305151c -6.28  -4.13c
iter:  16 09:30:13  -111.305136c -6.59  -4.37c
iter:  17 09:31:00  -111.305096c -7.15  -4.36c
iter:  18 09:31:47  -111.305124c -7.30  -4.43c
iter:  19 09:32:34  -111.305119c -7.21  -4.57c
iter:  20 09:33:21  -111.305171c -7.65c -4.66c

Converged after 20 iterations.

Dipole moment: (0.829177, 2.139670, -0.265139) |e|*Ang

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

Kinetic:       -188.426125
Potential:      +24.639477
External:        +0.000000
XC:             +56.365983
Entropy (-ST):   -2.065376
Local:           -2.851817
--------------------------
Free energy:   -112.337859
Extrapolated:  -111.305171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38241    1.43139
  0   291     -0.33953    1.24227
  0   292     -0.31104    1.10437
  0   293     -0.30688    1.08377

  1   290     -0.37415    1.39718
  1   291     -0.31451    1.12151
  1   292     -0.28594    0.97924
  1   293     -0.25345    0.81884


Fermi level: -0.29009

No gap

Forces in eV/Ang:
  0 Pd    0.02509   -0.00699   -0.09588
  1 Pd   -0.01897   -0.01958   -0.01587
  2 Pd   -0.00425   -0.00028    0.01196
  3 Pd    0.02497   -0.01091    0.01994
  4 Pd   -0.01117    0.00630    0.00937
  5 Au    0.04130   -0.02997   -0.02436
  6 Pd   -0.01421    0.00793    0.00154
  7 Au   -0.00432    0.00700    0.00592
  8 Pd   -0.02917    0.02232   -0.01288
  9 Pd   -0.02309    0.01921    0.05082
 10 Pd   -0.01741    0.01092   -0.00434
 11 Pd   -0.03000    0.02803   -0.02709
 12 Pd    0.01636    0.00341    0.03853
 13 Au    0.01330   -0.01883    0.01041
 14 Pd    0.01435   -0.00317    0.03204
 15 Pd    0.02374   -0.01559    0.01554
 16 Au    0.03549    0.01658   -0.02459
 17 Au   -0.03113   -0.01112   -0.01659
 18 Pd   -0.04550    0.00347    0.00363
 19 Pd    0.00055    0.02076   -0.01191
 20 Pd   -0.00459    0.00311   -0.01653
 21 Pd    0.01245    0.00235   -0.01541
 22 Pd    0.03211   -0.02600   -0.03609
 23 Pd    0.02484   -0.01488   -0.01965
 24 Pd    0.00612   -0.00144    0.01591
 25 Pd    0.00777    0.02891    0.04346
 26 Pd    0.02051   -0.00469   -0.00793
 27 Pd    0.02954    0.00120    0.02097
 28 Pd   -0.02432    0.00620    0.01925
 29 Pd   -0.04147    0.03349   -0.02315
 30 Pd   -0.01659   -0.01179   -0.02002
 31 Au    0.03289   -0.02011    0.06341
 32 Pd    0.01302   -0.02510    0.03885
 33 Au   -0.02061   -0.00547   -0.04710
 34 Au   -0.00373    0.01088    0.01618
 35 Pd   -0.03919    0.01241   -0.00413
 36 Pd    0.01760   -0.00384   -0.03170
 37 Pd    0.01736    0.00007   -0.00571
 38 Pd   -0.02907   -0.01143    0.05150

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.416540   -0.041691   10.134185    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.140320    2.215844   10.145356    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573552    4.056905   10.864616    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773795    1.861190   10.897619    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242558    3.679068   11.572827    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.452231    1.452532   11.487793    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963225    3.322350   12.550663    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.160679    1.123603   12.527814    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694923    2.924217   13.334786    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901471    0.737211   13.344824    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.349969    2.599253   14.107590    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570785    0.370731   14.093242    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085465    2.219513   15.001418    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.252229   -0.000429   14.955179    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763079    1.853846   15.805153    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.545244    4.025389   15.799417    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.472100    1.483458   16.632136    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.312371    3.631464   16.618983    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.275053    1.150108   17.593200    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.046557    3.294918   17.577341    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.934568    0.735013   18.341798    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686038    2.925438   18.304601    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567838    0.373697   19.123128    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358935    2.579698   19.098741    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884772    4.374897   10.111640    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.703325    6.582632   10.085324    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338920    6.229276   10.844603    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.002933    5.799380   11.596760    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762824    5.474420   12.517413    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486883    5.122670   13.297331    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160714    4.749876   14.089144    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.637112    6.598969   15.016621    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.868879    4.358083   14.982348    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.370442    6.221777   15.800210    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.153888    5.839186   16.633422    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.816331    5.493228   17.577090    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467086    5.102454   18.292482    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.125906    4.773214   19.040194    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.894633    6.968197   19.030397    ( 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 09:34:33  -111.516147  -3.03
iter:   2 09:35:20  -115.817848  -2.52  -2.52
iter:   3 09:36:06  -111.455872  -2.96  -1.94
iter:   4 09:36:53  -111.320445  -3.73  -2.66
iter:   5 09:37:39  -111.314580c -4.41  -3.21
iter:   6 09:38:26  -111.313819c -5.10  -3.47
iter:   7 09:39:11  -111.314344c -5.20  -3.60
iter:   8 09:39:56  -111.313375c -5.64  -3.65
iter:   9 09:40:42  -111.312927c -6.00  -3.90
iter:  10 09:41:30  -111.313174c -6.16  -3.95
iter:  11 09:42:17  -111.312719c -6.14  -4.03c
iter:  12 09:43:03  -111.312825c -6.54  -4.04c
iter:  13 09:43:51  -111.312814c -6.98  -4.26c
iter:  14 09:44:37  -111.312975c -6.67  -4.25c
iter:  15 09:45:24  -111.312936c -7.09  -4.40c
iter:  16 09:46:11  -111.312846c -7.20  -4.58c
iter:  17 09:46:58  -111.312870c -7.71c -4.53c

Converged after 17 iterations.

Dipole moment: (1.062099, 2.388596, -0.294429) |e|*Ang

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

Kinetic:       -189.007164
Potential:      +25.123782
External:        +0.000000
XC:             +56.447364
Entropy (-ST):   -2.063730
Local:           -2.844987
--------------------------
Free energy:   -112.344734
Extrapolated:  -111.312870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38373    1.43183
  0   291     -0.34060    1.24161
  0   292     -0.31312    1.10867
  0   293     -0.30792    1.08288

  1   290     -0.37518    1.39641
  1   291     -0.31494    1.11764
  1   292     -0.28679    0.97746
  1   293     -0.25429    0.81701


Fermi level: -0.29130

No gap

Forces in eV/Ang:
  0 Pd    0.01436   -0.00740   -0.04420
  1 Pd   -0.00189   -0.00569   -0.00386
  2 Pd    0.00048    0.00088    0.00769
  3 Pd    0.00889   -0.00548    0.01481
  4 Pd    0.00376    0.01947    0.01225
  5 Au    0.02030   -0.01363   -0.01591
  6 Pd   -0.01183   -0.00548   -0.00826
  7 Au   -0.00026   -0.00259   -0.01782
  8 Pd   -0.01428    0.01376    0.00536
  9 Pd   -0.01233    0.01989    0.03383
 10 Pd   -0.01190    0.01125   -0.01506
 11 Pd   -0.00941    0.01539   -0.01995
 12 Pd    0.00754   -0.00532    0.01507
 13 Au    0.01659   -0.01562   -0.00357
 14 Pd    0.01213    0.00960    0.01411
 15 Pd   -0.00487   -0.01017   -0.00564
 16 Au   -0.00117    0.00323   -0.02153
 17 Au    0.00489    0.00730    0.00083
 18 Pd   -0.01634   -0.00170    0.02130
 19 Pd   -0.00438   -0.00646   -0.00217
 20 Pd   -0.01012    0.01355   -0.00031
 21 Pd    0.00079    0.00432   -0.00867
 22 Pd    0.00194   -0.00173   -0.02624
 23 Pd    0.02138   -0.00469   -0.00059
 24 Pd   -0.00272   -0.00353    0.01450
 25 Pd    0.00190    0.01196    0.03862
 26 Pd    0.01310   -0.00531    0.00209
 27 Pd    0.02936    0.00435   -0.00329
 28 Pd   -0.01081   -0.00051    0.01973
 29 Pd   -0.02477    0.00841   -0.01974
 30 Pd   -0.00349   -0.00457   -0.01561
 31 Au   -0.00441   -0.00877    0.02336
 32 Pd   -0.00007   -0.01445    0.01700
 33 Au   -0.00032    0.00657   -0.03926
 34 Au   -0.00173   -0.00399    0.02380
 35 Pd   -0.01306    0.00261    0.01585
 36 Pd   -0.01018    0.00571   -0.01310
 37 Pd    0.01812   -0.01828    0.00730
 38 Pd   -0.00003   -0.00925    0.03554

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.545    23.545   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     98.320    98.320   1.4% ||
Hamiltonian:                                18.189     0.095   0.0% |
 Atomic:                                     6.844     6.056   0.1% |
  XC Correction:                             0.788     0.788   0.0% |
 Calculate atomic Hamiltonians:              6.666     6.666   0.1% |
 Communicate:                                0.303     0.303   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 4.234     4.234   0.1% |
LCAO initialization:                        63.296     0.393   0.0% |
 LCAO eigensolver:                           4.735     0.003   0.0% |
  Calculate projections:                     0.028     0.028   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.160     0.160   0.0% |
  Orbital Layouts:                           0.340     0.340   0.0% |
  Potential matrix:                          4.138     4.138   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              56.997    56.997   0.8% |
 Set positions (LCAO WFS):                   1.171     0.260   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.603     0.603   0.0% |
  ST tci:                                    0.238     0.238   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.837     0.837   0.0% |
Redistribute:                                0.078     0.078   0.0% |
SCF-cycle:                                6932.258   264.649   3.7% ||
 Davidson:                                5728.788  1049.998  14.6% |-----|
  Apply H:                                 609.841   596.753   8.3% |--|
   HMM T:                                   13.088    13.088   0.2% |
  Subspace diag:                           991.492     0.049   0.0% |
   calc_h_matrix:                          744.260   145.249   2.0% ||
    Apply H:                               599.012   585.874   8.2% |--|
     HMM T:                                 13.138    13.138   0.2% |
   diagonalize:                             16.033    16.033   0.2% |
   rotate_psi:                             231.150   231.150   3.2% ||
  calc. matrices:                         2060.650   852.663  11.9% |----|
   Apply H:                               1207.987  1181.946  16.5% |------|
    HMM T:                                  26.041    26.041   0.4% |
  diagonalize:                             573.389   573.389   8.0% |--|
  rotate_psi:                              443.418   443.418   6.2% |-|
 Density:                                  555.828     0.009   0.0% |
  Atomic density matrices:                   1.764     1.764   0.0% |
  Mix:                                     229.375   229.375   3.2% ||
  Multipole moments:                         0.129     0.129   0.0% |
  Pseudo density:                          324.552   324.544   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              365.534     2.319   0.0% |
  Atomic:                                   84.908    64.221   0.9% |
   XC Correction:                           20.687    20.687   0.3% |
  Calculate atomic Hamiltonians:           172.937   172.937   2.4% ||
  Communicate:                               4.379     4.379   0.1% |
  Poisson:                                   1.179     1.179   0.0% |
  XC 3D grid:                               99.811    99.811   1.4% ||
 Orthonormalize:                            17.460     0.003   0.0% |
  calc_s_matrix:                             2.495     2.495   0.0% |
  inverse-cholesky:                          0.437     0.437   0.0% |
  projections:                              10.322    10.322   0.1% |
  rotate_psi_s:                              4.203     4.203   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      35.551    35.551   0.5% |
-------------------------------------------------------------------
Total:                                              7172.077 100.0%

Memory usage: 924.28 MiB
Date: Mon Mar 27 09:47:15 2023
