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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 06:51:34 2023
Arch:   x86_64
Pid:    73599
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: 174.32 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                
        Pd             Au             Pd       
                PPd             Pd             
           Pd             Au                   
                   Au     Pd                   
             Pd     Pd             Pd          
              Au      Pd    PPd                
        Au             Pd             Pd       
                PAu    Pd       Au             
           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 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 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 Au     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 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 Au     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 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  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 06:53:22  -144.219714
iter:   2 06:54:03  -136.400986  -1.32  -1.21
iter:   3 06:54:45  -148.423686  -1.45  -1.26
iter:   4 06:55:26  -131.101306  -1.40  -1.21
iter:   5 06:56:06  -122.447874  -0.59  -1.32
iter:   6 06:56:45  -116.755302  -1.67  -1.72
iter:   7 06:57:26  -114.009419  -2.16  -1.81
iter:   8 06:58:07  -112.684938  -2.02  -1.85
iter:   9 06:58:46  -113.627211  -2.42  -1.96
iter:  10 06:59:27  -112.060536  -2.42  -1.96
iter:  11 07:00:06  -111.978743  -2.88  -2.17
iter:  12 07:00:48  -111.923928c -3.04  -2.25
iter:  13 07:01:28  -111.813085c -3.38  -2.28
iter:  14 07:02:08  -112.275466  -3.05  -2.35
iter:  15 07:02:49  -111.646383  -2.93  -2.27
iter:  16 07:03:28  -111.602754  -3.68  -2.62
iter:  17 07:04:10  -111.591693c -3.89  -2.80
iter:  18 07:04:51  -111.592667c -4.42  -3.00
iter:  19 07:05:31  -111.594145c -4.37  -2.99
iter:  20 07:06:11  -111.586870c -4.61  -3.05
iter:  21 07:06:53  -111.586126c -5.04  -3.22
iter:  22 07:07:35  -111.584923c -5.10  -3.36
iter:  23 07:08:15  -111.585068c -5.58  -3.59
iter:  24 07:08:55  -111.585059c -5.93  -3.66
iter:  25 07:09:35  -111.584784c -5.84  -3.66
iter:  26 07:10:16  -111.584576c -6.26  -3.80
iter:  27 07:10:58  -111.584947c -6.48  -3.90
iter:  28 07:11:38  -111.584543c -6.12  -3.81
iter:  29 07:12:19  -111.584557c -6.54  -4.21c
iter:  30 07:12:59  -111.584553c -7.05  -4.43c
iter:  31 07:13:39  -111.584549c -7.37  -4.52c
iter:  32 07:14:20  -111.584559c -7.43c -4.56c

Converged after 32 iterations.

Dipole moment: (-0.144407, -1.854217, 0.243318) |e|*Ang

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

Kinetic:       -181.633602
Potential:      +18.567123
External:        +0.000000
XC:             +55.382677
Entropy (-ST):   -2.184346
Local:           -2.808583
--------------------------
Free energy:   -112.676732
Extrapolated:  -111.584559

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36234    1.44761
  0   291     -0.32520    1.28765
  0   292     -0.30055    1.17106
  0   293     -0.29144    1.12650

  1   290     -0.33304    1.32316
  1   291     -0.31032    1.21803
  1   292     -0.28716    1.10541
  1   293     -0.26772    1.00856


Fermi level: -0.26600

No gap

Forces in eV/Ang:
  0 Pd    0.27393    0.10035    0.45931
  1 Pd    0.06151   -0.10868    0.39764
  2 Pd    0.07103    0.06098   -0.07077
  3 Pd   -0.04450    0.02407   -0.08139
  4 Pd    0.07658   -0.06333   -0.44567
  5 Au    0.06391    0.03350   -0.83206
  6 Pd   -0.09940    0.02269   -0.03563
  7 Pd   -0.06250    0.01434   -0.11550
  8 Pd   -0.11303    0.25308    0.11779
  9 Au   -0.31397    0.23381   -0.12775
 10 Pd    0.13408   -0.05540    0.26863
 11 Au    0.21614    0.26338    0.24539
 12 Pd   -0.08903   -0.10733   -0.20033
 13 Pd    0.21090    0.01026   -0.06953
 14 Pd    0.04680    0.11940    0.15066
 15 Pd   -0.09420   -0.01101    0.14683
 16 Pd   -0.09267    0.13596    0.07913
 17 Pd   -0.17985    0.09404    0.13899
 18 Au    0.04906   -0.01192    0.46360
 19 Au    0.19448    0.15784    0.61767
 20 Pd    0.24381   -0.19219    0.04022
 21 Pd    0.16073   -0.08308   -0.04100
 22 Pd    0.02017    0.01899   -0.11660
 23 Pd   -0.11784    0.05392   -0.15132
 24 Au   -0.08093   -0.07128   -0.26074
 25 Pd   -0.01951    0.06292   -0.03991
 26 Pd   -0.05472   -0.16389   -0.36709
 27 Pd    0.01429   -0.14797   -0.35460
 28 Pd   -0.20378   -0.02958    0.15991
 29 Au   -0.29203   -0.36613   -0.00998
 30 Au    0.32503   -0.21662    0.13493
 31 Pd   -0.07720   -0.08850    0.15222
 32 Pd    0.18774    0.05153   -0.19363
 33 Pd   -0.10695    0.08664    0.41056
 34 Pd   -0.01114    0.05329    0.21044
 35 Pd    0.19286   -0.05576    0.26832
 36 Pd    0.01222   -0.10531   -0.12060
 37 Pd   -0.19985    0.12053   -0.35540
 38 Pd   -0.30026   -0.09122   -0.43920

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307042    0.010035   10.114945    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080632    2.187344   10.108778    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594503    4.036153   10.881163    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788118    1.834251   10.880101    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287307    3.657353   11.662898    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.491208    1.468824   11.624259    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961957    3.299587   12.523127    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170815    1.100540   12.515139    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678681    2.956257   13.357694    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.863755    0.756118   13.333140    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395640    2.559040   14.192003    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.609014    0.392706   14.189679    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065579    2.187479   14.964333    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300739    0.001026   14.977413    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797248    1.843783   15.818657    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577980    4.028954   15.818274    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.475549    1.479071   16.630729    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.261664    3.673091   16.636715    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.181972    1.097914   17.488401    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.991346    3.313102   17.503808    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.919532    0.713518   18.265288    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706057    2.922641   18.257166    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589417    0.368267   19.068832    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370449    2.569972   19.065359    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861221    4.389296   10.042940    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662195    6.600928   10.065023    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376761    6.211879   10.851530    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.075911    5.847101   11.672005    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746352    5.492572   12.542681    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.455614    5.092548   13.344917    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.209568    4.741131   14.178633    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656426    6.585786   14.999588    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888088    4.401577   14.965002    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371538    6.236932   15.844647    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.073367    5.867228   16.643860    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.786016    5.489954   17.468873    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486039    5.118630   18.249207    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157080    4.774846   19.044951    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.941872    6.951883   19.036571    ( 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 07:15:27  -122.775644  -1.39
iter:   2 07:16:07  -180.271428  -0.89  -1.70
iter:   3 07:16:49  -119.282732  -1.49  -1.29
iter:   4 07:17:32  -113.556132  -2.03  -1.88
iter:   5 07:18:14  -112.427295  -2.54  -2.16
iter:   6 07:18:55  -112.135993  -3.41  -2.31
iter:   7 07:19:37  -111.951492  -2.89  -2.46
iter:   8 07:20:19  -111.921026c -3.83  -2.63
iter:   9 07:21:02  -111.878942c -3.67  -2.71
iter:  10 07:21:44  -111.873692c -3.87  -2.88
iter:  11 07:22:27  -111.920689c -4.33  -3.00
iter:  12 07:23:10  -111.871457c -4.55  -2.76
iter:  13 07:23:50  -111.866875c -4.54  -3.08
iter:  14 07:24:35  -111.867286c -4.70  -3.23
iter:  15 07:25:17  -111.867088c -5.20  -3.32
iter:  16 07:25:59  -111.865905c -5.16  -3.42
iter:  17 07:27:09  -111.866414c -5.09  -3.64
iter:  18 07:27:45  -111.867975c -5.51  -3.57
iter:  19 07:28:25  -111.865304c -5.49  -3.40
iter:  20 07:29:06  -111.865077c -5.96  -3.82
iter:  21 07:29:48  -111.864935c -6.26  -3.97
iter:  22 07:30:29  -111.864919c -6.46  -4.14c
iter:  23 07:31:11  -111.864956c -6.76  -4.19c
iter:  24 07:31:51  -111.865134c -6.57  -4.28c
iter:  25 07:32:33  -111.865028c -6.95  -4.20c
iter:  26 07:33:15  -111.865050c -7.21  -4.48c
iter:  27 07:33:55  -111.865048c -7.55c -4.77c

Converged after 27 iterations.

Dipole moment: (0.168095, -2.149138, 0.288053) |e|*Ang

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

Kinetic:       -186.228972
Potential:      +22.331617
External:        +0.000000
XC:             +55.936639
Entropy (-ST):   -2.182964
Local:           -2.812850
--------------------------
Free energy:   -112.956530
Extrapolated:  -111.865048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37222    1.44948
  0   291     -0.33395    1.28463
  0   292     -0.30985    1.17052
  0   293     -0.29575    1.10133

  1   290     -0.33706    1.29883
  1   291     -0.31615    1.20092
  1   292     -0.29954    1.12009
  1   293     -0.27385    0.99218


Fermi level: -0.27541

No gap

Forces in eV/Ang:
  0 Pd    0.23899    0.02472    0.15330
  1 Pd    0.07390   -0.05107    0.17084
  2 Pd   -0.05553    0.05853   -0.09800
  3 Pd    0.04297    0.03923   -0.02472
  4 Pd   -0.02727    0.04289   -0.18896
  5 Au   -0.14227    0.03650   -0.30012
  6 Pd   -0.02216    0.08566   -0.08468
  7 Pd   -0.18070    0.01658    0.05207
  8 Pd   -0.01420   -0.12718   -0.04327
  9 Au    0.14032   -0.09475    0.03693
 10 Pd    0.04554   -0.00869   -0.04056
 11 Au   -0.06159   -0.10516   -0.13969
 12 Pd    0.01474   -0.03467    0.22425
 13 Pd    0.05051    0.00488    0.05884
 14 Pd   -0.13339    0.03616    0.04047
 15 Pd   -0.03832    0.01482    0.06053
 16 Pd    0.07711    0.00178    0.04658
 17 Pd    0.06978   -0.04002   -0.00546
 18 Au    0.18572    0.13677    0.08962
 19 Au    0.07258    0.00464    0.25138
 20 Pd    0.08787   -0.04476    0.06793
 21 Pd    0.06826   -0.04918    0.07002
 22 Pd   -0.02754    0.07036    0.01145
 23 Pd   -0.08645    0.05546   -0.02003
 24 Au    0.02911   -0.08345   -0.15613
 25 Pd    0.03609   -0.07264    0.00807
 26 Pd   -0.02789    0.00549   -0.01932
 27 Pd   -0.16828   -0.03754   -0.10284
 28 Pd   -0.11631    0.02931   -0.08766
 29 Au    0.20301    0.12985    0.00206
 30 Au   -0.07067    0.11716   -0.00701
 31 Pd    0.02321    0.04298    0.09352
 32 Pd    0.01478   -0.03080    0.14639
 33 Pd    0.00298   -0.03030   -0.06559
 34 Pd    0.07183   -0.03132   -0.11982
 35 Pd    0.10494   -0.03823    0.17964
 36 Pd   -0.05338   -0.05922    0.04022
 37 Pd   -0.19836    0.06736   -0.13487
 38 Pd   -0.23320   -0.07797   -0.13276

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.343406    0.015887   10.146505    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091203    2.178117   10.140633    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589963    4.044881   10.867458    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791933    1.839614   10.874799    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286289    3.660614   11.627494    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.476150    1.474136   11.564421    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956437    3.310430   12.512026    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147519    1.102926   12.517976    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673711    2.948486   13.355970    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.871320    0.751643   13.333820    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404947    2.556398   14.194981    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.607968    0.387852   14.180198    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064746    2.180242   14.985175    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.312867    0.001905   14.982389    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782750    1.851548   15.827843    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570689    4.030396   15.829733    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482025    1.483230   16.638563    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.264737    3.671064   16.640101    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.205474    1.113826   17.512516    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.005620    3.318237   17.551626    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.937057    0.702617   18.274531    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.718839    2.914383   18.264299    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586729    0.377183   19.066807    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356750    2.578130   19.058584    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.862332    4.377306   10.016808    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665919    6.594120   10.064823    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371857    6.207773   10.838575    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056321    5.838342   11.649484    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.726609    5.495198   12.536903    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.471268    5.097354   13.344871    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.210604    4.748769   14.181718    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656944    6.588326   15.015125    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.895296    4.399411   14.976782    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.368786    6.235846   15.848770    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.081582    5.865053   16.635727    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.804091    5.483790   17.498019    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480048    5.108533   18.250486    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.127697    4.786353   19.018599    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.905432    6.939966   19.008036    ( 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 07:34:58  -115.764953  -1.79
iter:   2 07:35:40  -137.268958  -1.41  -1.93
iter:   3 07:36:22  -114.658428  -1.90  -1.55
iter:   4 07:37:02  -112.472960  -2.50  -2.09
iter:   5 07:37:44  -112.058949  -3.08  -2.41
iter:   6 07:38:26  -112.034250  -3.90  -2.66
iter:   7 07:39:07  -111.994053c -3.93  -2.77
iter:   8 07:39:48  -111.983996c -4.33  -2.95
iter:   9 07:40:31  -111.979374c -4.29  -3.04
iter:  10 07:41:11  -111.978525c -4.83  -3.22
iter:  11 07:41:52  -111.977624c -5.11  -3.29
iter:  12 07:42:34  -111.977260c -4.89  -3.35
iter:  13 07:43:15  -111.976034c -5.30  -3.41
iter:  14 07:43:56  -111.976366c -5.73  -3.62
iter:  15 07:44:36  -111.975720c -5.49  -3.61
iter:  16 07:45:18  -111.975655c -5.96  -3.93
iter:  17 07:45:59  -111.975606c -6.32  -4.03c
iter:  18 07:46:40  -111.975553c -6.56  -4.07c
iter:  19 07:47:22  -111.975516c -6.59  -4.18c
iter:  20 07:48:03  -111.975504c -6.92  -4.25c
iter:  21 07:48:44  -111.975494c -7.01  -4.37c
iter:  22 07:49:26  -111.975514c -7.35  -4.52c
iter:  23 07:50:08  -111.975544c -7.45c -4.67c

Converged after 23 iterations.

Dipole moment: (0.382920, -2.122339, 0.290155) |e|*Ang

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

Kinetic:       -188.139830
Potential:      +23.773733
External:        +0.000000
XC:             +56.280206
Entropy (-ST):   -2.171438
Local:           -2.803934
--------------------------
Free energy:   -113.061263
Extrapolated:  -111.975544

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38070    1.43891
  0   291     -0.34536    1.28596
  0   292     -0.32015    1.16655
  0   293     -0.30148    1.07462

  1   290     -0.34613    1.28948
  1   291     -0.32468    1.18847
  1   292     -0.31176    1.12549
  1   293     -0.28028    0.96878


Fermi level: -0.28653

No gap

Forces in eV/Ang:
  0 Pd    0.13565   -0.02810   -0.03046
  1 Pd    0.07793   -0.03133    0.01903
  2 Pd   -0.06160    0.05880   -0.01553
  3 Pd    0.00366    0.00621   -0.01249
  4 Pd   -0.08831    0.01958   -0.05849
  5 Au   -0.08559    0.02324   -0.08271
  6 Pd   -0.01057    0.01550    0.07604
  7 Pd   -0.05891    0.05212    0.19434
  8 Pd    0.08030   -0.02201   -0.04374
  9 Au   -0.02535   -0.04360    0.02619
 10 Pd   -0.05334    0.01058   -0.11197
 11 Au    0.03450    0.01682   -0.10971
 12 Pd    0.06035    0.06246    0.10584
 13 Pd   -0.04291   -0.00364    0.06777
 14 Pd   -0.02801   -0.02434    0.01358
 15 Pd    0.02379   -0.02102   -0.06550
 16 Pd    0.06285   -0.07523   -0.07994
 17 Pd    0.08621   -0.04184   -0.09051
 18 Au    0.11030    0.04694    0.04614
 19 Au    0.04802    0.03188    0.14903
 20 Pd    0.03183    0.00863    0.08554
 21 Pd   -0.02019   -0.02963    0.08212
 22 Pd   -0.05778    0.02868    0.00903
 23 Pd   -0.01271    0.01873    0.04825
 24 Au    0.03014   -0.04609   -0.08700
 25 Pd    0.07772   -0.05683    0.05621
 26 Pd   -0.01816    0.04453   -0.01909
 27 Pd   -0.12080    0.01196   -0.02998
 28 Pd    0.01315    0.00407   -0.05680
 29 Au    0.01032    0.00857   -0.02012
 30 Au   -0.01474    0.02109   -0.05340
 31 Pd    0.03130   -0.01581    0.01898
 32 Pd   -0.04478   -0.03317    0.11491
 33 Pd    0.05606   -0.01775   -0.09971
 34 Pd    0.09294   -0.02255   -0.16712
 35 Pd   -0.00391    0.02189    0.10655
 36 Pd   -0.04522    0.00445    0.05736
 37 Pd   -0.14363    0.03710   -0.01839
 38 Pd   -0.12904   -0.04006   -0.00607

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.384041    0.015684   10.162700    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108648    2.167611   10.163530    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579803    4.058604   10.858198    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793305    1.843195   10.869286    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273551    3.663890   11.596216    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.457833    1.480488   11.512693    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950821    3.317679   12.518582    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.127753    1.112204   12.547166    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682118    2.946240   13.350533    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.865121    0.747090   13.335947    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402851    2.555991   14.183540    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.616582    0.392980   14.163574    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072191    2.185060   15.006656    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.314864    0.001881   14.993707    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773260    1.853042   15.836314    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569739    4.027554   15.826864    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492803    1.475666   16.630807    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276220    3.665387   16.629910    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.233029    1.127423   17.537546    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.022260    3.327990   17.604957    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.953385    0.696153   18.292237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.723750    2.904977   18.279213    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577047    0.385609   19.065362    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347118    2.585310   19.060641    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.866051    4.364025    9.988127    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679116    6.583622   10.072734    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.366092    6.210138   10.823977    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.029845    5.834035   11.629479    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.717003    5.496398   12.528504    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.474284    5.094359   13.341574    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.214346    4.751445   14.177064    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660663    6.585408   15.027073    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.894579    4.394283   14.996047    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374470    6.234148   15.842135    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099125    5.861591   16.610192    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.814248    5.483673   17.531091    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470809    5.103249   18.257795    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.089980    4.798894   18.998793    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.865334    6.927304   18.987792    ( 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 07:51:11  -113.240389  -1.88
iter:   2 07:51:52  -115.518489  -2.07  -2.15
iter:   3 07:52:35  -114.048852  -2.38  -2.01
iter:   4 07:53:16  -112.098152  -3.09  -2.10
iter:   5 07:53:55  -112.065709  -3.53  -2.81
iter:   6 07:54:34  -112.052416c -4.17  -2.86
iter:   7 07:55:15  -112.046450c -4.35  -3.01
iter:   8 07:55:54  -112.042799c -4.34  -3.12
iter:   9 07:56:34  -112.044180c -4.81  -3.30
iter:  10 07:57:13  -112.043510c -5.06  -3.28
iter:  11 07:57:52  -112.041335c -5.35  -3.31
iter:  12 07:58:31  -112.040745c -5.02  -3.48
iter:  13 07:59:11  -112.040508c -5.52  -3.59
iter:  14 07:59:51  -112.040436c -5.97  -3.77
iter:  15 08:00:34  -112.040294c -5.94  -3.83
iter:  16 08:01:16  -112.040249c -6.06  -3.97
iter:  17 08:01:56  -112.040226c -6.34  -4.07c
iter:  18 08:02:37  -112.040177c -6.84  -4.18c
iter:  19 08:03:19  -112.040215c -6.91  -4.25c
iter:  20 08:04:01  -112.040224c -6.80  -4.35c
iter:  21 08:04:42  -112.040242c -7.24  -4.50c
iter:  22 08:05:24  -112.040260c -7.48c -4.55c

Converged after 22 iterations.

Dipole moment: (0.031604, -1.647223, 0.237651) |e|*Ang

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

Kinetic:       -190.809824
Potential:      +25.881153
External:        +0.000000
XC:             +56.764744
Entropy (-ST):   -2.153191
Local:           -2.799737
--------------------------
Free energy:   -113.116856
Extrapolated:  -112.040260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39089    1.42257
  0   291     -0.35878    1.28238
  0   292     -0.33185    1.15439
  0   293     -0.31144    1.05351

  1   290     -0.35891    1.28297
  1   291     -0.33711    1.17992
  1   292     -0.32631    1.12721
  1   293     -0.28773    0.93509


Fermi level: -0.30073

No gap

Forces in eV/Ang:
  0 Pd    0.02143   -0.01678   -0.04810
  1 Pd    0.03117   -0.01712   -0.01431
  2 Pd   -0.03711    0.00253   -0.00365
  3 Pd   -0.04073   -0.00299    0.01849
  4 Pd   -0.05957   -0.02565    0.01318
  5 Au    0.06472   -0.03245    0.00491
  6 Pd    0.03349   -0.00427    0.05394
  7 Pd   -0.00872    0.02553    0.07541
  8 Pd   -0.01416   -0.00659   -0.02988
  9 Au   -0.00773    0.01818    0.03984
 10 Pd   -0.02633    0.04908   -0.08052
 11 Au   -0.03218    0.00225   -0.08608
 12 Pd    0.02892    0.04509    0.05788
 13 Pd    0.00350    0.00592    0.02139
 14 Pd    0.05818   -0.04988    0.00570
 15 Pd    0.04212   -0.04052   -0.01128
 16 Pd    0.03770   -0.02516   -0.03345
 17 Pd    0.02061   -0.03104   -0.05603
 18 Au    0.01716   -0.00287    0.02305
 19 Au   -0.01111    0.03978    0.06942
 20 Pd   -0.02416    0.02076    0.04169
 21 Pd   -0.01066    0.00600    0.00912
 22 Pd   -0.02911   -0.01828   -0.03899
 23 Pd    0.03297   -0.02677    0.00630
 24 Au   -0.00828   -0.00379    0.02241
 25 Pd    0.03932    0.00616    0.04935
 26 Pd   -0.00973    0.05488    0.00664
 27 Pd    0.02671    0.02268   -0.02044
 28 Pd   -0.01586   -0.02278   -0.00458
 29 Au   -0.00557    0.05717   -0.04456
 30 Au   -0.05803   -0.01130   -0.11338
 31 Pd    0.00019   -0.03350    0.00230
 32 Pd    0.01627   -0.02445    0.03092
 33 Pd    0.05266   -0.02135   -0.06325
 34 Pd    0.03234   -0.01223   -0.02904
 35 Pd   -0.03547    0.04501    0.01589
 36 Pd   -0.03907    0.01182   -0.02487
 37 Pd   -0.04435    0.01247    0.01546
 38 Pd   -0.02905   -0.00672    0.05686

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.397232    0.014350   10.163360    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116435    2.162693   10.169323    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573346    4.062089   10.854851    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788733    1.843945   10.869988    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264224    3.661392   11.588473    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.461641    1.478084   11.497455    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953288    3.319348   12.525246    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.121239    1.117120   12.561209    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681036    2.945025   13.346108    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.863009    0.748785   13.340938    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400416    2.561598   14.172683    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.614494    0.394349   14.150035    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076679    2.190502   15.018624    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.317218    0.002709   14.998460    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777720    1.848124   15.839594    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573895    4.022194   15.826376    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499548    1.472032   16.626296    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280457    3.660692   16.621981    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.241848    1.130664   17.547785    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.025368    3.335343   17.628020    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.955242    0.696207   18.301192    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724769    2.903237   18.283306    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571685    0.385569   19.059850    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348100    2.584041   19.060780    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.865533    4.360147    9.983228    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686405    6.582221   10.079994    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.363378    6.216511   10.820330    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.027108    5.834980   11.620806    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.711230    5.493943   12.526461    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.474716    5.100394   13.335513    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.208732    4.750608   14.162946    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661146    6.580798   15.031064    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.897571    4.390371   15.003559    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381379    6.231364   15.834658    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.106682    5.859462   16.602241    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.813617    5.488519   17.541711    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463985    5.102688   18.255739    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.075243    4.803803   18.994238    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.851220    6.923122   18.987860    ( 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 08:06:27  -112.177595  -2.68
iter:   2 08:07:08  -113.597612  -2.88  -2.67
iter:   3 08:07:49  -112.156131  -3.18  -2.13
iter:   4 08:08:32  -112.060543  -3.97  -2.75
iter:   5 08:09:11  -112.060243c -4.57  -3.31
iter:   6 08:09:52  -112.058794c -4.98  -3.33
iter:   7 08:10:34  -112.057749c -4.90  -3.46
iter:   8 08:11:16  -112.057260c -5.40  -3.69
iter:   9 08:11:57  -112.057255c -5.71  -3.75
iter:  10 08:12:37  -112.057122c -5.90  -3.74
iter:  11 08:13:20  -112.056826c -5.94  -3.83
iter:  12 08:14:01  -112.056809c -6.34  -4.11c
iter:  13 08:14:42  -112.056810c -6.58  -4.23c
iter:  14 08:15:24  -112.056835c -6.72  -4.37c
iter:  15 08:16:06  -112.056825c -7.05  -4.46c
iter:  16 08:16:49  -112.056838c -7.41c -4.48c

Converged after 16 iterations.

Dipole moment: (-0.018256, -1.347925, 0.200495) |e|*Ang

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

Kinetic:       -191.961354
Potential:      +26.836165
External:        +0.000000
XC:             +56.929777
Entropy (-ST):   -2.147154
Local:           -2.787849
--------------------------
Free energy:   -113.130415
Extrapolated:  -112.056838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39375    1.41340
  0   291     -0.36198    1.27372
  0   292     -0.33594    1.14953
  0   293     -0.31556    1.04871

  1   290     -0.36149    1.27143
  1   291     -0.34199    1.17895
  1   292     -0.33097    1.12514
  1   293     -0.29071    0.92467


Fermi level: -0.30581

No gap

Forces in eV/Ang:
  0 Pd    0.01016   -0.01129   -0.04282
  1 Pd   -0.01216   -0.00134   -0.00405
  2 Pd   -0.01085   -0.03024    0.00589
  3 Pd    0.01049   -0.00519    0.02286
  4 Pd   -0.00084   -0.00963    0.00398
  5 Au    0.03158   -0.01551    0.01335
  6 Pd   -0.00259   -0.01015    0.01711
  7 Pd    0.03464    0.00499   -0.00064
  8 Pd    0.00849    0.01986   -0.00911
  9 Au   -0.04049    0.02459    0.04495
 10 Pd   -0.03396    0.01433   -0.02838
 11 Au    0.02055    0.02147   -0.03614
 12 Pd    0.01728    0.02498    0.03943
 13 Pd   -0.01143    0.00482    0.00220
 14 Pd    0.03689   -0.02768    0.02865
 15 Pd    0.02274   -0.01449   -0.01531
 16 Pd    0.02177   -0.01248   -0.02767
 17 Pd    0.00867    0.00097   -0.01312
 18 Au   -0.01226   -0.00963    0.01738
 19 Au   -0.01295    0.01706    0.02974
 20 Pd   -0.02254    0.01941    0.00635
 21 Pd   -0.00329    0.01404   -0.00554
 22 Pd   -0.00855   -0.01665   -0.03115
 23 Pd    0.02345   -0.01808   -0.00085
 24 Au   -0.01841    0.01153    0.02939
 25 Pd   -0.00910    0.01697    0.03194
 26 Pd    0.01495    0.02088   -0.00245
 27 Pd    0.03605   -0.00093   -0.00870
 28 Pd   -0.00206   -0.00113    0.01887
 29 Au   -0.05827    0.02320   -0.02546
 30 Au    0.00659    0.00685   -0.05680
 31 Pd    0.00715   -0.02095    0.01150
 32 Pd   -0.00034   -0.01970    0.01626
 33 Pd    0.01765   -0.01504   -0.02705
 34 Pd   -0.00495   -0.02217   -0.00051
 35 Pd   -0.02971    0.02248   -0.00329
 36 Pd   -0.01685    0.00182   -0.03251
 37 Pd   -0.01653   -0.00121    0.02549
 38 Pd    0.00263    0.00245    0.06190

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.403882    0.012448   10.158182    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.117434    2.160787   10.171298    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569544    4.059163   10.854166    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789135    1.843646   10.873318    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261140    3.659562   11.585806    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.466378    1.475384   11.493395    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953545    3.318881   12.529209    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.123214    1.119389   12.565676    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681919    2.946685   13.343213    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.857511    0.752148   13.349044    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395067    2.565253   14.165096    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.616405    0.397137   14.140011    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080592    2.195517   15.029113    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.316484    0.003659   15.000556    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783489    1.842904   15.844813    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578170    4.018637   15.824320    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505113    1.469121   16.621237    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283425    3.659174   16.617669    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.243787    1.131045   17.553647    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.024818    3.339920   17.640322    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.953026    0.698789   18.305141    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724924    2.904452   18.284172    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568705    0.383599   19.053913    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.351260    2.581407   19.060659    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.862972    4.360172    9.985116    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687505    6.583761   10.086748    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.364553    6.221451   10.818903    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.030408    5.834967   11.616536    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.708657    5.493236   12.527969    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.467805    5.106304   13.330123    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.207515    4.752069   14.150626    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662474    6.576730   15.034357    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.898405    4.386219   15.009015    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385993    6.228206   15.828076    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.108657    5.855486   16.599007    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.809743    5.492947   17.545348    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.459262    5.102483   18.250814    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.067437    4.805435   18.995858    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.846159    6.921810   18.996050    ( 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 08:17:53  -112.365509  -2.98
iter:   2 08:18:34  -118.689653  -2.31  -2.43
iter:   3 08:19:15  -112.375823  -2.80  -1.84
iter:   4 08:19:57  -112.087014  -3.54  -2.51
iter:   5 08:20:39  -112.066534  -4.22  -3.05
iter:   6 08:21:21  -112.066040c -5.08  -3.47
iter:   7 08:22:01  -112.065592c -5.26  -3.54
iter:   8 08:22:42  -112.064952c -5.40  -3.65
iter:   9 08:23:23  -112.064874c -5.84  -3.82
iter:  10 08:24:04  -112.064607c -6.24  -3.93
iter:  11 08:24:45  -112.064430c -6.10  -3.97
iter:  12 08:25:26  -112.064404c -6.33  -4.16c
iter:  13 08:26:09  -112.064394c -6.78  -4.20c
iter:  14 08:26:49  -112.064409c -7.07  -4.38c
iter:  15 08:27:30  -112.064411c -6.91  -4.46c
iter:  16 08:28:13  -112.064433c -7.47c -4.49c

Converged after 16 iterations.

Dipole moment: (-0.022972, -1.165783, 0.178844) |e|*Ang

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

Kinetic:       -192.350185
Potential:      +27.146668
External:        +0.000000
XC:             +56.999058
Entropy (-ST):   -2.145089
Local:           -2.787431
--------------------------
Free energy:   -113.136978
Extrapolated:  -112.064433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39358    1.40843
  0   291     -0.36162    1.26726
  0   292     -0.33599    1.14474
  0   293     -0.31703    1.05091

  1   290     -0.36031    1.26120
  1   291     -0.34326    1.18012
  1   292     -0.33163    1.12337
  1   293     -0.29142    0.92309


Fermi level: -0.30683

No gap

Forces in eV/Ang:
  0 Pd    0.00167   -0.00365   -0.02002
  1 Pd   -0.00955    0.00992   -0.00063
  2 Pd    0.00594   -0.01235   -0.00735
  3 Pd    0.00541   -0.00326    0.01724
  4 Pd    0.00500    0.00869   -0.00597
  5 Au    0.02645   -0.00706   -0.00226
  6 Pd    0.00197   -0.01076   -0.00405
  7 Pd    0.00951   -0.00301   -0.01218
  8 Pd   -0.01210    0.00767    0.01111
  9 Au   -0.00970    0.02592    0.02694
 10 Pd    0.01617    0.01344   -0.00839
 11 Au    0.00873    0.00913   -0.00615
 12 Pd   -0.01248    0.00586    0.01654
 13 Pd    0.01494    0.01031   -0.00939
 14 Pd    0.01928   -0.00474    0.01704
 15 Pd   -0.00070   -0.00459   -0.01057
 16 Pd    0.00745    0.00002   -0.00774
 17 Pd   -0.00021    0.01129    0.00021
 18 Au   -0.02382   -0.01637    0.01317
 19 Au   -0.00670   -0.00252    0.01426
 20 Pd   -0.00124    0.00480   -0.00678
 21 Pd    0.01089    0.00457   -0.01142
 22 Pd    0.00789   -0.00933   -0.03179
 23 Pd   -0.00285   -0.00642   -0.01340
 24 Au   -0.01009   -0.00109    0.02190
 25 Pd   -0.00497    0.00558    0.02587
 26 Pd   -0.00036   -0.00781   -0.00236
 27 Pd    0.02410    0.00288   -0.01917
 28 Pd   -0.01312    0.00216    0.02350
 29 Au   -0.01691    0.00636   -0.01622
 30 Au    0.00342    0.00056   -0.00514
 31 Pd   -0.01263   -0.00372    0.02489
 32 Pd    0.00156   -0.01061    0.00241
 33 Pd    0.00262   -0.00398   -0.01366
 34 Pd   -0.01145   -0.00469    0.02441
 35 Pd   -0.01189   -0.00089   -0.00681
 36 Pd    0.00070   -0.00305   -0.03006
 37 Pd   -0.01281    0.00151    0.00823
 38 Pd   -0.00733   -0.00138    0.01940

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.936    20.936   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     82.624    82.624   1.4% ||
Hamiltonian:                                15.011     0.079   0.0% |
 Atomic:                                     4.378     3.499   0.1% |
  XC Correction:                             0.879     0.879   0.0% |
 Calculate atomic Hamiltonians:              6.559     6.559   0.1% |
 Communicate:                                0.062     0.062   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 3.884     3.884   0.1% |
LCAO initialization:                        53.640     0.392   0.0% |
 LCAO eigensolver:                           4.928     0.003   0.0% |
  Calculate projections:                     0.042     0.042   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.469     0.469   0.0% |
  Orbital Layouts:                           0.415     0.415   0.0% |
  Potential matrix:                          3.933     3.933   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              47.196    47.196   0.8% |
 Set positions (LCAO WFS):                   1.124     0.279   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.549     0.549   0.0% |
  ST tci:                                    0.227     0.227   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.461     0.461   0.0% |
Redistribute:                                0.044     0.044   0.0% |
SCF-cycle:                                5611.744   272.706   4.7% |-|
 Davidson:                                4581.958   844.226  14.5% |-----|
  Apply H:                                 484.025   473.818   8.2% |--|
   HMM T:                                   10.207    10.207   0.2% |
  Subspace diag:                           784.970     0.039   0.0% |
   calc_h_matrix:                          589.881   116.813   2.0% ||
    Apply H:                               473.069   462.950   8.0% |--|
     HMM T:                                 10.118    10.118   0.2% |
   diagonalize:                             14.231    14.231   0.2% |
   rotate_psi:                             180.819   180.819   3.1% ||
  calc. matrices:                         1655.058   712.484  12.3% |----|
   Apply H:                                942.574   922.647  15.9% |-----|
    HMM T:                                  19.928    19.928   0.3% |
  diagonalize:                             444.458   444.458   7.6% |--|
  rotate_psi:                              369.220   369.220   6.4% |--|
 Density:                                  448.951     0.007   0.0% |
  Atomic density matrices:                   1.416     1.416   0.0% |
  Mix:                                     179.213   179.213   3.1% ||
  Multipole moments:                         0.138     0.138   0.0% |
  Pseudo density:                          268.177   268.169   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              292.131     1.613   0.0% |
  Atomic:                                   66.515    47.387   0.8% |
   XC Correction:                           19.128    19.128   0.3% |
  Calculate atomic Hamiltonians:           138.316   138.316   2.4% ||
  Communicate:                               2.270     2.270   0.0% |
  Poisson:                                   0.932     0.932   0.0% |
  XC 3D grid:                               82.486    82.486   1.4% ||
 Orthonormalize:                            15.999     0.003   0.0% |
  calc_s_matrix:                             2.433     2.433   0.0% |
  inverse-cholesky:                          0.236     0.236   0.0% |
  projections:                               9.233     9.233   0.2% |
  rotate_psi_s:                              4.094     4.094   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      28.742    28.742   0.5% |
-------------------------------------------------------------------
Total:                                              5813.203 100.0%

Memory usage: 920.86 MiB
Date: Mon Mar 27 08:28:27 2023
