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

User:   lacmarco@node422.cluster
Date:   Mon Mar 27 04:57:27 2023
Arch:   x86_64
Pid:    40648
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 175.72 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Au     Pd      Au     Pd          
              Pd      Pd     Pd                
        Au             Au             Pd       
                APd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Au             Au          
              Pd      Pd    PPd                
        Pd             Au             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 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 Au     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 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 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 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:59:42  -144.333219
iter:   2 05:00:36  -138.730918  -1.29  -1.20
iter:   3 05:01:31  -143.894228  -1.52  -1.25
iter:   4 05:02:24  -131.473460  -1.46  -1.23
iter:   5 05:03:18  -123.486164  -0.67  -1.31
iter:   6 05:04:12  -118.938323  -1.43  -1.61
iter:   7 05:05:07  -115.077209  -2.04  -1.77
iter:   8 05:06:00  -112.874777  -2.01  -1.81
iter:   9 05:06:54  -113.114602  -2.30  -1.93
iter:  10 05:07:50  -111.879343  -2.34  -1.97
iter:  11 05:08:44  -111.797581  -3.06  -2.12
iter:  12 05:09:39  -111.672516c -2.92  -2.15
iter:  13 05:10:32  -111.619858c -3.18  -2.26
iter:  14 05:11:25  -111.572450c -3.07  -2.27
iter:  15 05:12:20  -111.444498c -3.23  -2.37
iter:  16 05:13:14  -111.429145c -3.86  -2.54
iter:  17 05:14:08  -111.395875c -3.80  -2.62
iter:  18 05:15:02  -111.408325c -4.05  -2.80
iter:  19 05:15:52  -111.393528c -4.03  -2.79
iter:  20 05:16:47  -111.389795c -4.44  -2.99
iter:  21 05:17:41  -111.391228c -4.78  -3.12
iter:  22 05:18:35  -111.386224c -4.80  -3.22
iter:  23 05:19:28  -111.386473c -5.42  -3.50
iter:  24 05:20:22  -111.385788c -5.64  -3.66
iter:  25 05:21:16  -111.386124c -6.20  -3.76
iter:  26 05:22:08  -111.386001c -5.84  -3.82
iter:  27 05:23:02  -111.386104c -6.42  -3.92
iter:  28 05:23:55  -111.386389c -6.45  -4.00
iter:  29 05:24:49  -111.385947c -6.63  -3.98
iter:  30 05:25:43  -111.386171c -7.02  -4.08c
iter:  31 05:26:36  -111.386017c -6.92  -4.15c
iter:  32 05:27:30  -111.386171c -6.94  -4.19c
iter:  33 05:28:23  -111.386155c -7.11  -4.28c
iter:  34 05:29:16  -111.386194c -7.27  -4.33c
iter:  35 05:30:10  -111.386346c -7.01  -4.41c
iter:  36 05:31:03  -111.386230c -7.86c -4.55c

Converged after 36 iterations.

Dipole moment: (-1.332374, -0.750539, 0.005350) |e|*Ang

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

Kinetic:       -182.996384
Potential:      +22.794695
External:        +0.000000
XC:             +52.445001
Entropy (-ST):   -2.101004
Local:           -2.579041
--------------------------
Free energy:   -112.436732
Extrapolated:  -111.386230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39704    1.48568
  0   288     -0.36845    1.36914
  0   289     -0.34841    1.27956
  0   290     -0.32811    1.18362

  1   287     -0.37081    1.37930
  1   288     -0.33399    1.21188
  1   289     -0.31244    1.10695
  1   290     -0.30061    1.04818


Fermi level: -0.29096

No gap

Forces in eV/Ang:
  0 Pd    0.23764    0.06823    0.57374
  1 Pd    0.20439   -0.07693    0.36583
  2 Pd   -0.03815   -0.00867   -0.03583
  3 Pd   -0.03352    0.05775    0.10558
  4 Au   -0.03322   -0.00595   -0.57953
  5 Pd   -0.17731   -0.10401   -0.20880
  6 Pd   -0.02467   -0.19003   -0.00350
  7 Pd   -0.03895    0.07037   -0.24503
  8 Pd    0.04158   -0.24228   -0.08626
  9 Pd    0.15693    0.15709    0.01959
 10 Pd   -0.02877   -0.00082    0.05953
 11 Pd   -0.16224    0.00614   -0.00582
 12 Pd    0.14753    0.19439   -0.20952
 13 Au   -0.16364    0.11108   -0.30395
 14 Pd   -0.13485   -0.12153   -0.40488
 15 Au    0.06283    0.11323   -0.22828
 16 Pd   -0.07953    0.01735   -0.10967
 17 Pd    0.09161   -0.01279    0.02530
 18 Au    0.34234    0.57877    0.43817
 19 Pd   -0.01315    0.09251    0.18518
 20 Au    0.05808   -0.05477    0.49397
 21 Au   -0.05564    0.09275    0.59359
 22 Pd   -0.11578   -0.03891    0.10151
 23 Pd    0.02068    0.19194   -0.08396
 24 Pd   -0.03862   -0.06025    0.13599
 25 Pd    0.01174    0.06247    0.00517
 26 Pd   -0.06898    0.19948   -0.00137
 27 Pd   -0.23924   -0.00165   -0.46578
 28 Au    0.12152   -0.12286   -0.16341
 29 Pd    0.13445    0.10730   -0.00623
 30 Pd   -0.06179   -0.09162    0.02162
 31 Pd    0.21104    0.03627   -0.19405
 32 Pd   -0.07264   -0.31736   -0.06127
 33 Pd    0.04977    0.03455   -0.24083
 34 Au   -0.25962   -0.47237    0.08839
 35 Pd    0.12665   -0.11837    0.39402
 36 Pd    0.19160   -0.04927    0.08583
 37 Pd   -0.22494   -0.09758   -0.24160
 38 Au   -0.14419    0.00243    0.22963

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303413    0.006823   10.126388    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094920    2.190519   10.105597    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583585    4.029189   10.884656    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789215    1.837619   10.898797    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.276327    3.663092   11.649512    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467086    1.455074   11.686584    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969431    3.278315   12.526340    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173170    1.106143   12.502187    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694142    2.906721   13.337289    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910844    0.748447   13.347874    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379356    2.564499   14.171093    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571176    0.366982   14.164558    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089234    2.217651   14.963413    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.263285    0.011108   14.953970    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779082    1.819690   15.763102    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.593683    4.041378   15.780763    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.476864    1.467210   16.611849    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288810    3.662408   16.625346    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.211299    1.156983   17.485858    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970583    3.306569   17.460559    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.900959    0.727261   18.310663    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.684420    2.940224   18.320626    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575822    0.362478   19.090643    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384301    2.583775   19.072095    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865452    4.390399   10.082613    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665321    6.600883   10.069531    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.375335    6.248215   10.888102    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.050558    5.861733   11.660887    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.778883    5.483244   12.510349    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498261    5.139891   13.345292    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170886    4.753630   14.167302    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.685251    6.598263   14.964961    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.862050    4.364688   14.978238    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387210    6.231722   15.779507    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.048520    5.814662   16.631654    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779395    5.483693   17.481443    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.503976    5.124234   18.269849    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.154571    4.753034   19.056332    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.957479    6.961247   19.103455    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:32:26  -126.920047  -1.39
iter:   2 05:33:23  -195.712209  -0.73  -1.61
iter:   3 05:34:19  -121.756523  -1.44  -1.25
iter:   4 05:35:15  -113.383100  -1.94  -1.82
iter:   5 05:36:12  -112.050809  -2.46  -2.18
iter:   6 05:37:09  -112.065663  -3.11  -2.36
iter:   7 05:38:05  -111.771867  -2.99  -2.36
iter:   8 05:39:03  -111.696163  -4.06  -2.56
iter:   9 05:39:59  -111.669482c -3.59  -2.69
iter:  10 05:40:56  -111.659199c -3.95  -2.86
iter:  11 05:41:52  -111.654908c -4.57  -2.98
iter:  12 05:42:49  -111.654779c -4.68  -3.06
iter:  13 05:43:46  -111.665927c -4.82  -3.05
iter:  14 05:44:42  -111.649986c -4.60  -3.01
iter:  15 05:45:40  -111.649989c -4.99  -3.34
iter:  16 05:46:36  -111.649807c -5.56  -3.43
iter:  17 05:47:32  -111.649296c -5.44  -3.49
iter:  18 05:48:29  -111.648760c -5.47  -3.61
iter:  19 05:49:25  -111.654881c -5.30  -3.69
iter:  20 05:50:21  -111.648868c -5.80  -3.38
iter:  21 05:51:16  -111.648831c -6.42  -3.98
iter:  22 05:52:14  -111.649078c -6.41  -4.05c
iter:  23 05:53:10  -111.649042c -6.56  -4.15c
iter:  24 05:54:06  -111.648979c -6.93  -4.30c
iter:  25 05:55:02  -111.649202c -7.15  -4.34c
iter:  26 05:55:59  -111.648976c -7.26  -4.34c
iter:  27 05:56:55  -111.649055c -7.28  -4.45c
iter:  28 05:57:51  -111.649129c -7.54c -4.74c

Converged after 28 iterations.

Dipole moment: (-2.415972, -0.985052, 0.031130) |e|*Ang

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

Kinetic:       -189.099949
Potential:      +27.818766
External:        +0.000000
XC:             +53.264189
Entropy (-ST):   -2.094702
Local:           -2.584784
--------------------------
Free energy:   -112.696480
Extrapolated:  -111.649129

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40599    1.48986
  0   288     -0.37627    1.36900
  0   289     -0.35858    1.29022
  0   290     -0.33352    1.17178

  1   287     -0.37793    1.37615
  1   288     -0.34174    1.21137
  1   289     -0.31595    1.08547
  1   290     -0.30715    1.04165


Fermi level: -0.29882

No gap

Forces in eV/Ang:
  0 Pd    0.16405    0.03794    0.25123
  1 Pd    0.18820   -0.04092    0.11169
  2 Pd    0.01503   -0.00611   -0.04970
  3 Pd    0.01728    0.03508   -0.00338
  4 Au   -0.10791    0.01505   -0.30507
  5 Pd   -0.08928    0.01187   -0.12471
  6 Pd   -0.05927    0.05051    0.01274
  7 Pd   -0.05632    0.02793    0.05938
  8 Pd    0.11057   -0.01443   -0.09261
  9 Pd   -0.05318   -0.02064   -0.08289
 10 Pd    0.03126    0.04038   -0.13751
 11 Pd    0.02793   -0.03490   -0.06548
 12 Pd   -0.05585   -0.04907   -0.05271
 13 Au    0.06763   -0.04065    0.06437
 14 Pd   -0.01696    0.02169    0.11804
 15 Au   -0.08858   -0.01215    0.08261
 16 Pd   -0.01749   -0.02370    0.06754
 17 Pd   -0.10567   -0.11357   -0.11322
 18 Au    0.06158   -0.08843    0.14288
 19 Pd    0.24244   -0.01191    0.14566
 20 Au    0.09018   -0.02701    0.20499
 21 Au   -0.03824    0.01156    0.19339
 22 Pd    0.00701    0.01867    0.01847
 23 Pd   -0.05501    0.03200   -0.01359
 24 Pd   -0.02253   -0.06709    0.05688
 25 Pd    0.09565   -0.00291    0.01705
 26 Pd   -0.10794    0.08271   -0.04348
 27 Pd   -0.15352   -0.08938   -0.15636
 28 Au   -0.03423   -0.00554    0.02495
 29 Pd    0.10362   -0.04088   -0.16078
 30 Pd   -0.01498   -0.04146   -0.21080
 31 Pd   -0.14100    0.07128    0.04033
 32 Pd    0.02560    0.05374   -0.03190
 33 Pd   -0.01239    0.09109   -0.02415
 34 Au    0.21809    0.18170   -0.07243
 35 Pd    0.01144    0.04563    0.12890
 36 Pd    0.05258   -0.03922   -0.02980
 37 Pd   -0.12688   -0.05131   -0.00434
 38 Au   -0.16855   -0.01160    0.00601

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.329320    0.013183   10.171884    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.122749    2.183567   10.128897    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584296    4.028230   10.877810    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790320    1.843351   10.901328    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.262699    3.664699   11.597516    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451655    1.453586   11.666109    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961767    3.278990   12.527743    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165459    1.111383   12.502380    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708314    2.898301   13.323992    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908936    0.750374   13.338658    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382238    2.569230   14.156554    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569964    0.363043   14.156686    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086750    2.217266   14.951395    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.266708    0.009404   14.953118    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773344    1.818873   15.765770    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.584997    4.043089   15.784158    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.472598    1.464901   16.616759    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278909    3.648682   16.612716    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.228047    1.162626   17.514837    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998764    3.307734   17.482847    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.913188    0.722561   18.348502    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.678374    2.944159   18.359863    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573435    0.363597   19.095634    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378397    2.592868   19.068166    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861728    4.380828   10.093083    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676909    6.602273   10.071681    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360712    6.263488   10.882944    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.025845    5.851164   11.629555    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.778223    5.479183   12.508754    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.514192    5.138054   13.326188    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.167408    4.746207   14.143082    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.674503    6.607662   14.964326    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.863049    4.362211   14.972782    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387131    6.243406   15.769983    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.066996    5.822952   16.625578    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784255    5.485782   17.507550    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.515482    5.118250   18.268721    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.133392    4.744286   19.049118    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.933633    6.959949   19.110533    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:59:16  -118.239055  -1.79
iter:   2 06:00:13  -154.758262  -1.14  -1.80
iter:   3 06:01:10  -116.930657  -1.77  -1.42
iter:   4 06:02:05  -112.376079  -2.25  -1.97
iter:   5 06:03:01  -111.876450  -2.91  -2.40
iter:   6 06:03:58  -111.904559  -3.53  -2.61
iter:   7 06:04:54  -111.773142c -3.65  -2.61
iter:   8 06:05:50  -111.769458c -4.24  -2.89
iter:   9 06:06:47  -111.761561c -4.22  -2.90
iter:  10 06:07:44  -111.752499c -4.44  -3.04
iter:  11 06:08:40  -111.751503c -4.92  -3.20
iter:  12 06:09:37  -111.756336c -4.83  -3.27
iter:  13 06:10:33  -111.749029c -4.94  -3.12
iter:  14 06:11:30  -111.748332c -5.30  -3.54
iter:  15 06:12:26  -111.748257c -5.68  -3.59
iter:  16 06:13:22  -111.748112c -5.82  -3.64
iter:  17 06:14:18  -111.748389c -5.78  -3.79
iter:  18 06:15:14  -111.748112c -6.32  -3.94
iter:  19 06:16:10  -111.748146c -6.41  -4.03c
iter:  20 06:17:05  -111.747966c -6.45  -4.13c
iter:  21 06:18:00  -111.748233c -6.80  -4.23c
iter:  22 06:18:56  -111.747914c -6.98  -4.19c
iter:  23 06:19:52  -111.748009c -7.24  -4.29c
iter:  24 06:20:47  -111.748008c -7.07  -4.47c
iter:  25 06:21:43  -111.748063c -7.35  -4.63c
iter:  26 06:22:39  -111.748060c -7.76c -4.86c

Converged after 26 iterations.

Dipole moment: (-1.973843, -0.770527, 0.006235) |e|*Ang

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

Kinetic:       -192.049187
Potential:      +30.204410
External:        +0.000000
XC:             +53.722798
Entropy (-ST):   -2.085349
Local:           -2.583406
--------------------------
Free energy:   -112.790734
Extrapolated:  -111.748060

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41324    1.48644
  0   288     -0.38618    1.37658
  0   289     -0.36808    1.29641
  0   290     -0.33760    1.15200

  1   287     -0.38781    1.38356
  1   288     -0.35244    1.22353
  1   289     -0.32197    1.07488
  1   290     -0.31167    1.02355


Fermi level: -0.30696

No gap

Forces in eV/Ang:
  0 Pd    0.10991    0.01027    0.01234
  1 Pd    0.10968   -0.02685   -0.01574
  2 Pd   -0.02743    0.02014   -0.08702
  3 Pd    0.04344    0.02999   -0.04826
  4 Au   -0.05243   -0.05225   -0.19991
  5 Pd    0.00171    0.02298   -0.07601
  6 Pd   -0.03380    0.08516    0.04493
  7 Pd   -0.05727    0.02197    0.16899
  8 Pd    0.03401    0.05340    0.01341
  9 Pd   -0.06600   -0.01877    0.01108
 10 Pd   -0.01348   -0.00166   -0.10840
 11 Pd    0.08022    0.01939   -0.03215
 12 Pd   -0.05217   -0.03364    0.07828
 13 Au   -0.01020   -0.02068    0.02606
 14 Pd    0.00507    0.03808    0.12885
 15 Au   -0.06480   -0.00071    0.04285
 16 Pd    0.00080    0.01403    0.02451
 17 Pd    0.05935   -0.00246   -0.11800
 18 Au    0.05217   -0.05317    0.04512
 19 Pd    0.06938    0.00283    0.03884
 20 Au    0.02465   -0.02137    0.08195
 21 Au    0.02153    0.01645    0.08946
 22 Pd    0.04351   -0.00537    0.00681
 23 Pd   -0.04765   -0.03864    0.01844
 24 Pd    0.01723   -0.02469    0.00605
 25 Pd    0.06981   -0.05530    0.02062
 26 Pd   -0.06360    0.01456   -0.08933
 27 Pd   -0.07344   -0.05810    0.02541
 28 Au   -0.04398    0.02723    0.03226
 29 Pd   -0.02614   -0.03445   -0.04323
 30 Pd    0.01479    0.01461   -0.10763
 31 Pd   -0.05152    0.01716    0.09384
 32 Pd    0.01649    0.04052    0.00539
 33 Pd   -0.00876   -0.01337    0.00796
 34 Au    0.06966    0.02030   -0.06657
 35 Pd    0.03239    0.05632    0.06985
 36 Pd   -0.02916   -0.01890   -0.05613
 37 Pd   -0.01797   -0.02555   -0.04962
 38 Au   -0.13343   -0.01736    0.01786

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.359262    0.018091   10.198872    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.152767    2.175728   10.140465    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579637    4.030897   10.861303    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796919    1.850945   10.896411    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.249299    3.657007   11.538960    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.443705    1.454945   11.643792    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953460    3.289371   12.535171    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153242    1.117766   12.524759    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719167    2.899747   13.320096    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900574    0.750695   13.337542    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380654    2.570583   14.135641    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579384    0.364813   14.148875    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080191    2.215087   14.956024    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.263601    0.007422   14.951886    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769946    1.822528   15.780111    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.572946    4.045428   15.788248    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.469949    1.466581   16.620462    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286268    3.643374   16.590400    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.247564    1.165797   17.539032    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.019042    3.310097   17.499602    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.922186    0.716715   18.382399    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.678738    2.949600   18.397051    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577493    0.362505   19.100079    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369281    2.593125   19.068310    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862499    4.372701   10.099858    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691964    6.595158   10.075720    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.344640    6.274285   10.867225    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.001972    5.838450   11.615093    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.773141    5.480012   12.510546    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517800    5.133818   13.312786    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.167503    4.744427   14.118342    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666253    6.614162   14.975544    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.864768    4.362457   14.970741    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386557    6.245903   15.763990    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.079930    5.821192   16.614568    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793057    5.493331   17.533887    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.518041    5.112438   18.260996    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.119617    4.735693   19.034931    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.902272    6.956837   19.119525    ( 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 06:24:04  -113.797574  -1.98
iter:   2 06:24:59  -126.987540  -1.67  -2.05
iter:   3 06:25:55  -113.344791  -2.17  -1.68
iter:   4 06:26:51  -111.907748  -2.74  -2.19
iter:   5 06:27:47  -111.843289  -3.34  -2.70
iter:   6 06:28:43  -111.834312c -3.95  -2.79
iter:   7 06:29:38  -111.809538c -4.51  -2.89
iter:   8 06:30:34  -111.803995c -4.19  -3.06
iter:   9 06:31:29  -111.803193c -4.79  -3.24
iter:  10 06:32:25  -111.801034c -5.06  -3.33
iter:  11 06:33:20  -111.801334c -5.38  -3.40
iter:  12 06:34:16  -111.800112c -5.22  -3.54
iter:  13 06:35:13  -111.800487c -5.65  -3.70
iter:  14 06:36:11  -111.799979c -6.11  -3.83
iter:  15 06:37:09  -111.800148c -5.89  -3.79
iter:  16 06:38:07  -111.800598c -6.10  -3.99
iter:  17 06:39:03  -111.799973c -6.64  -3.93
iter:  18 06:39:57  -111.800147c -6.47  -4.06c
iter:  19 06:40:52  -111.799969c -6.60  -4.17c
iter:  20 06:41:49  -111.800032c -7.23  -4.32c
iter:  21 06:42:44  -111.799859c -6.88  -4.37c
iter:  22 06:43:38  -111.799927c -7.30  -4.49c
iter:  23 06:44:32  -111.799966c -7.58c -4.73c

Converged after 23 iterations.

Dipole moment: (-1.923872, -0.667771, -0.002789) |e|*Ang

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

Kinetic:       -194.797606
Potential:      +32.406079
External:        +0.000000
XC:             +54.210030
Entropy (-ST):   -2.073043
Local:           -2.581948
--------------------------
Free energy:   -112.836487
Extrapolated:  -111.799966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42407    1.49161
  0   288     -0.39769    1.38531
  0   289     -0.37681    1.29303
  0   290     -0.34425    1.13822

  1   287     -0.39802    1.38670
  1   288     -0.36639    1.24470
  1   289     -0.33072    1.07132
  1   290     -0.31670    1.00135


Fermi level: -0.31643

No gap

Forces in eV/Ang:
  0 Pd    0.06425   -0.00751   -0.06439
  1 Pd    0.02561   -0.04762   -0.02571
  2 Pd   -0.04269    0.02433   -0.05894
  3 Pd    0.03941    0.01199   -0.00317
  4 Au   -0.00410   -0.05140   -0.08247
  5 Pd    0.04017   -0.00522   -0.03722
  6 Pd   -0.00664    0.00303    0.02261
  7 Pd    0.00921    0.02276    0.05126
  8 Pd   -0.05564    0.03388    0.02914
  9 Pd   -0.00083    0.02938    0.06776
 10 Pd   -0.03652    0.03415   -0.02761
 11 Pd   -0.02698    0.03615   -0.02457
 12 Pd    0.00146   -0.00602    0.09747
 13 Au   -0.02260    0.00163    0.07048
 14 Pd    0.02055    0.00057    0.07693
 15 Au    0.01752   -0.02093    0.02404
 16 Pd    0.03567    0.03481    0.00364
 17 Pd    0.02756   -0.00009   -0.05317
 18 Au   -0.04517   -0.02088    0.01315
 19 Pd    0.00095    0.01124   -0.00401
 20 Au    0.02745    0.03011    0.00243
 21 Au    0.01191   -0.00242    0.00933
 22 Pd    0.00829   -0.02656   -0.03064
 23 Pd    0.01070   -0.04865   -0.00935
 24 Pd    0.01634    0.02565   -0.02077
 25 Pd   -0.00553   -0.01818    0.02539
 26 Pd    0.01486   -0.02605   -0.03782
 27 Pd   -0.00671   -0.00285    0.04094
 28 Au   -0.01972    0.03589    0.02313
 29 Pd   -0.03663    0.00610   -0.01335
 30 Pd   -0.03391    0.01119   -0.04652
 31 Pd    0.00944   -0.01067    0.07592
 32 Pd    0.00045    0.01372    0.03556
 33 Pd   -0.00149   -0.03583   -0.00006
 34 Au    0.01519    0.01195   -0.02497
 35 Pd   -0.02036    0.03105    0.03407
 36 Pd   -0.01863   -0.02373   -0.05419
 37 Pd    0.03130   -0.02613   -0.05496
 38 Au   -0.04479   -0.02544   -0.00102

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.377236    0.018981   10.202365    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.165843    2.166944   10.142905    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573089    4.034500   10.849362    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803474    1.854844   10.895507    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.244421    3.648870   11.509041    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445203    1.454140   11.631588    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949978    3.291542   12.539803    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150986    1.122796   12.535525    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715793    2.902984   13.321434    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898893    0.755175   13.345194    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375807    2.575846   14.126256    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577290    0.369481   14.143172    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079096    2.214257   14.967905    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.260010    0.007295   14.960050    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770987    1.822985   15.792481    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.571938    4.043624   15.792083    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.473410    1.471262   16.621990    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290502    3.640723   16.577518    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.248319    1.165677   17.549945    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.026427    3.312395   17.505419    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.929112    0.718800   18.395018    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.679574    2.951054   18.411632    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578882    0.358844   19.097775    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368197    2.588267   19.066491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864293    4.373182   10.100009    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695650    6.591615   10.080119    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.341497    6.275251   10.858471    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.992896    5.834287   11.612929    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.769723    5.484142   12.513386    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515826    5.133786   13.306154    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.162564    4.744492   14.104539    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665086    6.615229   14.987259    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865125    4.363296   14.974223    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386349    6.243105   15.761141    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.086024    5.822220   16.608569    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793038    5.498902   17.547556    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.517846    5.107365   18.252395    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.118010    4.729317   19.023473    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.886992    6.952733   19.122555    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:45:52  -112.162228  -2.59
iter:   2 06:46:46  -114.974754  -2.45  -2.43
iter:   3 06:47:40  -112.066255  -2.83  -2.01
iter:   4 06:48:33  -111.848880  -3.55  -2.54
iter:   5 06:49:26  -111.823138c -4.24  -3.02
iter:   6 06:50:20  -111.820239c -4.70  -3.23
iter:   7 06:51:15  -111.817199c -4.94  -3.36
iter:   8 06:52:10  -111.816263c -5.14  -3.49
iter:   9 06:53:05  -111.817493c -5.53  -3.62
iter:  10 06:53:59  -111.815785c -5.66  -3.67
iter:  11 06:54:52  -111.816140c -5.57  -3.60
iter:  12 06:55:47  -111.816193c -6.14  -3.98
iter:  13 06:56:41  -111.816404c -6.48  -4.06c
iter:  14 06:57:35  -111.816113c -6.28  -4.09c
iter:  15 06:58:29  -111.816088c -6.79  -4.33c
iter:  16 06:59:23  -111.816166c -7.16  -4.40c
iter:  17 07:00:17  -111.815931c -7.14  -4.42c
iter:  18 07:01:11  -111.816004c -7.35  -4.48c
iter:  19 07:02:05  -111.815964c -7.57c -4.70c

Converged after 19 iterations.

Dipole moment: (-1.667719, -0.430183, -0.027999) |e|*Ang

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

Kinetic:       -195.715601
Potential:      +33.126950
External:        +0.000000
XC:             +54.384906
Entropy (-ST):   -2.068148
Local:           -2.578146
--------------------------
Free energy:   -112.850039
Extrapolated:  -111.815964

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42987    1.49728
  0   288     -0.40184    1.38470
  0   289     -0.38110    1.29299
  0   290     -0.34738    1.13248

  1   287     -0.40243    1.38721
  1   288     -0.37297    1.25542
  1   289     -0.33496    1.07103
  1   290     -0.31891    0.99090


Fermi level: -0.32073

No gap

Forces in eV/Ang:
  0 Pd    0.01681   -0.01241   -0.04749
  1 Pd    0.01060   -0.02682   -0.02202
  2 Pd   -0.01490    0.00982   -0.01016
  3 Pd    0.01906   -0.00528    0.02194
  4 Au    0.00273   -0.02107   -0.03334
  5 Pd    0.03110   -0.00499   -0.00785
  6 Pd    0.00252   -0.00996   -0.00270
  7 Pd    0.01201    0.00135    0.01732
  8 Pd   -0.04705    0.03369    0.01026
  9 Pd    0.00383    0.01600    0.04429
 10 Pd   -0.02026    0.00598   -0.01461
 11 Pd   -0.01985    0.03223   -0.00782
 12 Pd    0.01050    0.00206    0.05216
 13 Au   -0.01623    0.02493    0.00905
 14 Pd    0.02472   -0.00219    0.04317
 15 Au    0.00290   -0.00855   -0.00049
 16 Pd    0.00945    0.01047   -0.01083
 17 Pd    0.02217    0.01708   -0.00751
 18 Au   -0.00753    0.00198    0.00735
 19 Pd   -0.03114    0.00027   -0.00654
 20 Au   -0.01938    0.02033   -0.02024
 21 Au    0.01275    0.00659   -0.01157
 22 Pd   -0.00731   -0.03060   -0.03527
 23 Pd    0.01731   -0.01877   -0.00168
 24 Pd   -0.00436    0.01820   -0.00561
 25 Pd    0.00101    0.01162    0.03691
 26 Pd    0.02353   -0.02755   -0.00590
 27 Pd    0.03643    0.02420    0.02516
 28 Au   -0.01985    0.03156    0.02894
 29 Pd   -0.03996    0.00969   -0.02292
 30 Pd   -0.02236    0.00622   -0.01036
 31 Pd    0.01100   -0.02228    0.04903
 32 Pd   -0.00191    0.00067    0.02631
 33 Pd    0.01891   -0.01958   -0.00969
 34 Au   -0.03160   -0.01399   -0.00523
 35 Pd   -0.00973    0.01046    0.01458
 36 Pd   -0.00258   -0.01478   -0.02620
 37 Pd    0.02736   -0.03012   -0.04314
 38 Au    0.00107   -0.02633    0.01352

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.387033    0.017788   10.198782    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.173493    2.159861   10.141385    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.568932    4.037058   10.843509    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808573    1.855658   10.898329    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.242221    3.643214   11.491433    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449450    1.453317   11.625320    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948663    3.291429   12.541067    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151334    1.124835   12.542469    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708898    2.908989   13.322595    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898284    0.758687   13.353418    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371546    2.578572   14.119666    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574278    0.375482   14.139639    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079706    2.213864   14.978987    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.256943    0.010633   14.964209    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774800    1.823097   15.803934    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.571024    4.041796   15.793875    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.475619    1.474059   16.621422    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294551    3.641565   16.571131    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.248447    1.165299   17.555910    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.026253    3.313068   17.507658    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.929097    0.722070   18.398078    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.681492    2.952713   18.416570    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578399    0.353294   19.092071    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369782    2.584245   19.065651    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864026    4.375316   10.099813    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698053    6.592068   10.087192    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.342837    6.272291   10.854229    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.993938    5.835671   11.614610    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.765312    5.490090   12.518829    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510064    5.134774   13.299218    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.157707    4.745117   14.096696    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665081    6.612897   14.998703    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865196    4.364096   14.978895    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389021    6.240077   15.758546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.085040    5.821722   16.605155    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.791932    5.502678   17.555383    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.517814    5.103227   18.245499    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.120351    4.722326   19.013239    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.880547    6.947407   19.125762    ( 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 07:03:26  -112.025844  -2.86
iter:   2 07:04:20  -115.248611  -2.54  -2.51
iter:   3 07:05:14  -111.966202  -2.99  -1.97
iter:   4 07:06:08  -111.834438  -3.71  -2.72
iter:   5 07:07:04  -111.825145c -4.40  -3.23
iter:   6 07:08:00  -111.824694c -5.08  -3.38
iter:   7 07:08:57  -111.823169c -5.04  -3.51
iter:   8 07:09:54  -111.822776c -5.50  -3.69
iter:   9 07:10:50  -111.823351c -5.82  -3.76
iter:  10 07:11:47  -111.822740c -6.03  -3.90
iter:  11 07:12:44  -111.822858c -6.29  -3.97
iter:  12 07:13:40  -111.823297c -6.25  -4.08c
iter:  13 07:14:38  -111.823020c -6.62  -4.06c
iter:  14 07:15:33  -111.822923c -6.69  -4.30c
iter:  15 07:16:31  -111.822995c -7.02  -4.47c
iter:  16 07:17:28  -111.822803c -7.26  -4.47c
iter:  17 07:18:23  -111.822826c -7.51c -4.65c

Converged after 17 iterations.

Dipole moment: (-1.556465, -0.239276, -0.048384) |e|*Ang

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

Kinetic:       -196.037089
Potential:      +33.377248
External:        +0.000000
XC:             +54.444688
Entropy (-ST):   -2.066727
Local:           -2.574310
--------------------------
Free energy:   -112.856190
Extrapolated:  -111.822826

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43309    1.50072
  0   288     -0.40322    1.38076
  0   289     -0.38411    1.29624
  0   290     -0.34935    1.13086

  1   287     -0.40483    1.38763
  1   288     -0.37630    1.26022
  1   289     -0.33740    1.07172
  1   290     -0.31991    0.98437


Fermi level: -0.32303

No gap

Forces in eV/Ang:
  0 Pd   -0.00296   -0.00831   -0.02111
  1 Pd    0.00617   -0.00832   -0.01724
  2 Pd   -0.00816   -0.00061    0.00685
  3 Pd    0.00671   -0.01221    0.01751
  4 Au    0.02585    0.00612   -0.00534
  5 Pd    0.00750   -0.00695    0.00110
  6 Pd   -0.00923   -0.00858   -0.00664
  7 Pd    0.00975    0.01043   -0.02482
  8 Pd   -0.01839    0.01278    0.00291
  9 Pd    0.00813    0.00815    0.03215
 10 Pd   -0.00682    0.01200   -0.00623
 11 Pd   -0.01493    0.01420   -0.00535
 12 Pd    0.01716    0.00759    0.00263
 13 Au   -0.01216    0.02044    0.00075
 14 Pd    0.00615   -0.00493    0.00916
 15 Au    0.00863    0.00109   -0.01808
 16 Pd    0.00266    0.00544   -0.00574
 17 Pd   -0.01118   -0.00418    0.00105
 18 Au   -0.01369    0.00543    0.00704
 19 Pd   -0.00937    0.00347    0.00181
 20 Au   -0.00596    0.00155   -0.01207
 21 Au    0.00242   -0.00072   -0.01165
 22 Pd   -0.01214   -0.01416   -0.02527
 23 Pd    0.00755   -0.00692    0.00185
 24 Pd   -0.00546    0.00246    0.00252
 25 Pd    0.00562    0.01424    0.02634
 26 Pd    0.02796   -0.00766    0.00409
 27 Pd    0.02308    0.01828    0.00158
 28 Au   -0.01070    0.00673    0.01344
 29 Pd   -0.01205    0.00903   -0.00503
 30 Pd   -0.00857   -0.00263   -0.00829
 31 Pd    0.01103   -0.00728    0.01568
 32 Pd   -0.01899   -0.00549    0.01748
 33 Pd   -0.00081   -0.00545   -0.02456
 34 Au   -0.01218   -0.00580   -0.00306
 35 Pd   -0.01008   -0.01429    0.01023
 36 Pd    0.00687    0.00037   -0.00321
 37 Pd    0.01178   -0.02398   -0.00505
 38 Au    0.01276   -0.02175    0.01267

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.657    18.656   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    106.255   106.255   1.3% ||
Hamiltonian:                                14.731     0.079   0.0% |
 Atomic:                                     2.031     0.883   0.0% |
  XC Correction:                             1.148     1.148   0.0% |
 Calculate atomic Hamiltonians:              7.367     7.367   0.1% |
 Communicate:                                0.310     0.310   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 4.889     4.889   0.1% |
LCAO initialization:                        70.198     0.494   0.0% |
 LCAO eigensolver:                           5.933     0.002   0.0% |
  Calculate projections:                     0.050     0.050   0.0% |
  DenseAtomicCorrection:                     0.049     0.049   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.449     0.449   0.0% |
  Potential matrix:                          5.332     5.332   0.1% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                              62.057    62.057   0.7% |
 Set positions (LCAO WFS):                   1.714     0.367   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.869     0.869   0.0% |
  ST tci:                                    0.370     0.370   0.0% |
  mktci:                                     0.105     0.105   0.0% |
PWDescriptor:                                0.557     0.557   0.0% |
Redistribute:                                0.202     0.202   0.0% |
SCF-cycle:                                8225.500   260.125   3.1% ||
 Davidson:                                7025.750  1490.446  17.6% |------|
  Apply H:                                 583.248   572.549   6.8% |--|
   HMM T:                                   10.699    10.699   0.1% |
  Subspace diag:                          1177.427     0.044   0.0% |
   calc_h_matrix:                          820.194   219.639   2.6% ||
    Apply H:                               600.555   588.446   6.9% |--|
     HMM T:                                 12.110    12.110   0.1% |
   diagonalize:                             22.213    22.213   0.3% |
   rotate_psi:                             334.976   334.976   4.0% |-|
  calc. matrices:                         2547.647  1380.608  16.3% |------|
   Apply H:                               1167.039  1145.390  13.5% |----|
    HMM T:                                  21.649    21.649   0.3% |
  diagonalize:                             550.600   550.600   6.5% |--|
  rotate_psi:                              676.383   676.383   8.0% |--|
 Density:                                  537.941     0.008   0.0% |
  Atomic density matrices:                   1.733     1.733   0.0% |
  Mix:                                     210.779   210.779   2.5% ||
  Multipole moments:                         0.142     0.142   0.0% |
  Pseudo density:                          325.279   325.272   3.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              376.031     1.811   0.0% |
  Atomic:                                   64.954    35.852   0.4% |
   XC Correction:                           29.102    29.102   0.3% |
  Calculate atomic Hamiltonians:           182.921   182.921   2.2% ||
  Communicate:                               6.351     6.351   0.1% |
  Poisson:                                   1.456     1.456   0.0% |
  XC 3D grid:                              118.538   118.538   1.4% ||
 Orthonormalize:                            25.653     0.003   0.0% |
  calc_s_matrix:                             4.304     4.304   0.1% |
  inverse-cholesky:                          0.432     0.432   0.0% |
  projections:                              13.987    13.987   0.2% |
  rotate_psi_s:                              6.928     6.928   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      39.800    39.800   0.5% |
-------------------------------------------------------------------
Total:                                              8475.902 100.0%

Memory usage: 949.07 MiB
Date: Mon Mar 27 07:18:42 2023
