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

User:   lacmarco@node029.cluster
Date:   Sat Mar 25 04:03:08 2023
Arch:   x86_64
Pid:    65944
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 ...

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

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

Reference energy: -8249978.888572

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: 176.83 MiB
  Calculator: 456.46 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: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 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: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 Au     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 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 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 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 Au     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)

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 04:05:30  -142.037110
iter:   2 04:06:16  -133.446145  -1.25  -1.20
iter:   3 04:06:58  -130.567439  -1.65  -1.26
iter:   4 04:07:51  -156.036337  -0.95  -1.28
iter:   5 04:08:32  -126.575851  -0.74  -1.23
iter:   6 04:09:11  -117.459409  -1.45  -1.61
iter:   7 04:09:52  -112.277689  -1.74  -1.78
iter:   8 04:10:43  -111.220722  -2.39  -1.81
iter:   9 04:11:27  -110.656074  -1.98  -1.90
iter:  10 04:12:26  -109.616117  -2.56  -1.97
iter:  11 04:13:21  -109.425477  -2.76  -2.10
iter:  12 04:14:11  -109.315277  -2.86  -2.17
iter:  13 04:14:56  -109.254688c -3.33  -2.23
iter:  14 04:15:39  -109.315435c -2.98  -2.32
iter:  15 04:16:20  -109.131149c -3.50  -2.31
iter:  16 04:16:59  -109.172583c -3.57  -2.50
iter:  17 04:17:39  -109.138292c -3.83  -2.55
iter:  18 04:18:18  -109.095117c -3.72  -2.60
iter:  19 04:18:57  -109.089425c -4.03  -2.87
iter:  20 04:19:37  -109.087760c -4.41  -3.03
iter:  21 04:20:16  -109.082191c -4.74  -3.12
iter:  22 04:20:55  -109.082354c -4.86  -3.36
iter:  23 04:21:35  -109.081861c -5.29  -3.45
iter:  24 04:22:17  -109.081515c -5.99  -3.60
iter:  25 04:23:02  -109.081477c -5.74  -3.63
iter:  26 04:23:49  -109.081411c -5.83  -3.73
iter:  27 04:24:35  -109.081595c -6.09  -3.82
iter:  28 04:25:21  -109.081389c -6.17  -3.87
iter:  29 04:26:04  -109.081466c -6.48  -3.91
iter:  30 04:26:44  -109.081353c -6.36  -4.11c
iter:  31 04:27:24  -109.081446c -6.69  -4.18c
iter:  32 04:28:08  -109.081372c -7.17  -4.29c
iter:  33 04:29:01  -109.081418c -6.82  -4.26c
iter:  34 04:29:44  -109.081450c -7.39  -4.45c
iter:  35 04:30:24  -109.081407c -7.32  -4.52c
iter:  36 04:30:54  -109.081434c -7.19  -4.44c
iter:  37 04:31:33  -109.081401c -7.74c -4.77c

Converged after 37 iterations.

Dipole moment: (1.040586, -0.392303, 0.131303) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -185.840527
Potential:      +24.923710
External:        +0.000000
XC:             +55.580138
Entropy (-ST):   -2.131428
Local:           -2.679007
--------------------------
Free energy:   -110.147115
Extrapolated:  -109.081401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51744    1.41907
  0   283     -0.51145    1.39410
  0   284     -0.47595    1.23465
  0   285     -0.43033    1.01103

  1   282     -0.50274    1.35669
  1   283     -0.46026    1.15929
  1   284     -0.44761    1.09711
  1   285     -0.41356    0.92732


Fermi level: -0.42813

No gap

Forces in eV/Ang:
  0 Au   -0.19922   -0.08071   -0.13362
  1 Pd    0.16627    0.08298   -0.02712
  2 Pd   -0.03724   -0.05683    0.09306
  3 Pd    0.19703    0.11572    0.02213
  4 Au   -0.35034    0.30968   -0.69977
  5 Pd   -0.42723   -0.04637   -0.22067
  6 Au    0.31533    0.20528   -0.02734
  7 Au   -0.22959   -0.07025    0.33610
  8 Pd    0.15967   -0.06580    0.07741
  9 Pd    0.32432   -0.11271    0.35705
 10 Pd   -0.22468    0.01465    0.36761
 11 Pd    0.01430    0.01958    0.06243
 12 Pd    0.01307   -0.02762   -0.08428
 13 Pd   -0.12199   -0.12933    0.05876
 14 Pd    0.12619   -0.08120   -0.10972
 15 Pd   -0.06515   -0.08490   -0.26088
 16 Pd   -0.08175   -0.02429   -0.03835
 17 Pd   -0.00476    0.04659   -0.13579
 18 Au   -0.10248   -0.18372    0.59398
 19 Au    0.17696    0.18657    0.58227
 20 Pd    0.13146   -0.07643   -0.02026
 21 Pd    0.09612   -0.19243   -0.05401
 22 Pd    0.09425    0.09286   -0.28589
 23 Pd   -0.18310   -0.03193   -0.31410
 24 Pd    0.00365   -0.15486    0.11401
 25 Au    0.49720   -0.28009   -0.48719
 26 Pd    0.00922    0.13043    0.03856
 27 Pd   -0.28962    0.00806   -0.16560
 28 Pd    0.09376   -0.14649    0.26862
 29 Pd   -0.05713    0.07249    0.18528
 30 Pd   -0.04839    0.20980    0.22890
 31 Pd    0.07299   -0.10921   -0.16424
 32 Pd    0.09784    0.15591   -0.03930
 33 Pd    0.07010    0.09555   -0.22047
 34 Pd    0.01827    0.12621    0.17557
 35 Pd    0.04935   -0.03193   -0.00884
 36 Au   -0.09208    0.10088    0.37670
 37 Pd   -0.21573    0.01382   -0.44871

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.259727   -0.008071   10.055652    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091108    2.206510   10.066302    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583676    4.024372   10.897545    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812271    1.843415   10.890453    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.244615    3.694655   11.637488    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442094    1.460838   11.685397    ( 0.0000,  0.0000,  0.0000)
   6 Au     9.003431    3.317846   12.523956    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.154106    1.092081   12.560299    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705951    2.924369   13.353656    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.927583    0.721466   13.381620    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.359765    2.566046   14.201902    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588830    0.368326   14.171383    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075788    2.195450   14.975937    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267450   -0.012933   14.990242    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805187    1.823723   15.792619    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580885    4.021565   15.777503    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.476641    1.463045   16.618981    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279172    3.668346   16.609237    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.166817    1.080734   17.501440    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.989593    3.315975   17.500268    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908297    0.725094   18.259240    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699596    2.911706   18.255865    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596825    0.375654   19.051902    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363922    2.561388   19.049081    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869679    4.380938   10.080415    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.713866    6.566627   10.020295    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383154    6.241311   10.892095    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.045520    5.862705   11.690905    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.776107    5.480881   12.553552    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479104    5.136410   13.364443    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172226    4.783773   14.188030    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.671446    6.583715   14.967942    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879098    4.412015   14.980436    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389243    6.237823   15.781543    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.076308    5.874520   16.640373    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.771665    5.492337   17.441157    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.475609    5.139249   18.298936    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.155492    4.764175   19.035621    ( 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 04:32:35  -116.087259  -1.44
iter:   2 04:33:23  -141.848498  -1.25  -1.80
iter:   3 04:34:07  -112.370746  -1.90  -1.47
iter:   4 04:34:49  -109.632582  -2.27  -2.02
iter:   5 04:35:28  -109.485401  -3.03  -2.44
iter:   6 04:36:09  -109.479193c -3.22  -2.54
iter:   7 04:36:43  -109.517252c -3.53  -2.56
iter:   8 04:37:22  -109.369044c -3.56  -2.53
iter:   9 04:38:01  -109.363425c -3.98  -2.91
iter:  10 04:38:49  -109.365414c -4.58  -3.03
iter:  11 04:39:27  -109.360392c -4.82  -3.05
iter:  12 04:40:07  -109.358089c -4.61  -3.13
iter:  13 04:40:54  -109.359156c -4.71  -3.29
iter:  14 04:41:29  -109.357752c -5.32  -3.38
iter:  15 04:42:18  -109.357626c -5.26  -3.57
iter:  16 04:43:13  -109.356799c -5.41  -3.67
iter:  17 04:44:01  -109.357384c -5.66  -3.79
iter:  18 04:44:46  -109.356937c -6.22  -3.81
iter:  19 04:45:26  -109.356891c -6.32  -3.97
iter:  20 04:46:04  -109.356756c -6.34  -4.03c
iter:  21 04:46:46  -109.356638c -6.62  -4.16c
iter:  22 04:47:27  -109.356669c -7.00  -4.25c
iter:  23 04:48:13  -109.356601c -6.75  -4.31c
iter:  24 04:49:00  -109.356759c -7.15  -4.41c
iter:  25 04:49:45  -109.356734c -7.42c -4.39c

Converged after 25 iterations.

Dipole moment: (0.014251, 0.453266, 0.028575) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -193.216077
Potential:      +31.058709
External:        +0.000000
XC:             +56.578962
Entropy (-ST):   -2.123831
Local:           -2.716412
--------------------------
Free energy:   -110.418649
Extrapolated:  -109.356734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52373    1.39432
  0   283     -0.51926    1.37530
  0   284     -0.48658    1.22712
  0   285     -0.44413    1.01889

  1   282     -0.51190    1.34325
  1   283     -0.46732    1.13407
  1   284     -0.45451    1.07070
  1   285     -0.42666    0.93165


Fermi level: -0.44035

No gap

Forces in eV/Ang:
  0 Au    0.04844   -0.00875    0.07484
  1 Pd    0.08114   -0.08867    0.17751
  2 Pd   -0.09013    0.01904    0.04043
  3 Pd    0.01742    0.01094    0.01883
  4 Au   -0.01835   -0.09482   -0.22653
  5 Pd   -0.06416   -0.00163   -0.11409
  6 Au   -0.18421   -0.05834    0.04630
  7 Au   -0.00603    0.06222   -0.11273
  8 Pd    0.09034   -0.05279    0.02274
  9 Pd   -0.01528   -0.01613   -0.03622
 10 Pd    0.02390    0.04907   -0.03137
 11 Pd    0.09822   -0.00558   -0.02912
 12 Pd    0.03698    0.03736    0.17248
 13 Pd   -0.03242   -0.02478    0.14168
 14 Pd   -0.07921    0.06705    0.05344
 15 Pd   -0.01543    0.04585    0.07180
 16 Pd    0.04527   -0.01558   -0.06044
 17 Pd    0.04022   -0.01659   -0.04828
 18 Au    0.10312    0.01249    0.24768
 19 Au    0.06991   -0.05301    0.21061
 20 Pd    0.04980   -0.05958   -0.07470
 21 Pd    0.04855   -0.05157   -0.07398
 22 Pd    0.02750    0.02164   -0.15620
 23 Pd   -0.12867    0.02357   -0.17500
 24 Pd    0.04974    0.04727    0.03360
 25 Au    0.06243   -0.02599   -0.15167
 26 Pd   -0.05724    0.12284   -0.00535
 27 Pd   -0.11667   -0.01330   -0.08930
 28 Pd    0.08357    0.10377   -0.06176
 29 Pd    0.09612   -0.05613    0.01250
 30 Pd   -0.00450   -0.05804   -0.06986
 31 Pd   -0.06108    0.07209    0.08737
 32 Pd   -0.04850   -0.02656    0.15135
 33 Pd   -0.03329   -0.02966    0.02669
 34 Pd    0.06379    0.01930    0.08892
 35 Pd    0.13345   -0.05591   -0.00938
 36 Au   -0.12292    0.07111    0.10066
 37 Pd   -0.19436    0.02810   -0.24874

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.261105   -0.010868   10.061585    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104336    2.197837   10.086702    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572203    4.025383   10.904359    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818634    1.847236   10.893163    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.234793    3.690204   11.595415    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.425176    1.459633   11.667085    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.988534    3.315430   12.528834    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.148378    1.097905   12.554308    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720122    2.916689   13.358035    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.932859    0.717098   13.385135    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.357684    2.572168   14.206221    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600758    0.368094   14.169303    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080447    2.199264   14.994494    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260951   -0.018688   15.008280    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798575    1.829879   15.796542    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577637    4.025133   15.780297    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480209    1.460672   16.610995    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283824    3.667402   16.600562    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.176773    1.078199   17.543703    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.001725    3.313781   17.537892    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917058    0.716379   18.249964    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707437    2.901405   18.245937    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602135    0.380241   19.027185    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.344707    2.563478   19.021526    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875641    4.383145   10.086879    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.732108    6.557436    9.991718    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376586    6.258687   10.892305    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.025398    5.861308   11.676728    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.788037    5.489953   12.552115    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489223    5.131356   13.369969    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170637    4.781491   14.184769    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665816    6.589854   14.974686    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875499    4.412278   14.997476    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386837    6.236402   15.779884    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084251    5.879558   16.654723    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788524    5.485028   17.439854    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.459061    5.149862   18.319067    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.127795    4.767800   18.996405    ( 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 04:50:52  -111.826664  -2.01
iter:   2 04:51:29  -128.876278  -1.53  -2.00
iter:   3 04:52:16  -111.515143  -2.13  -1.60
iter:   4 04:53:00  -109.721768  -2.63  -2.16
iter:   5 04:53:44  -109.475415  -3.20  -2.55
iter:   6 04:54:23  -109.488094c -3.79  -2.85
iter:   7 04:55:08  -109.450390c -4.32  -2.84
iter:   8 04:55:55  -109.444577c -4.33  -3.08
iter:   9 04:56:35  -109.443148c -4.55  -3.22
iter:  10 04:57:14  -109.441816c -5.12  -3.37
iter:  11 04:58:03  -109.442021c -5.27  -3.47
iter:  12 04:58:43  -109.441616c -5.19  -3.57
iter:  13 04:59:24  -109.441830c -5.77  -3.68
iter:  14 05:00:11  -109.441686c -5.88  -3.72
iter:  15 05:00:53  -109.441331c -5.84  -3.78
iter:  16 05:01:34  -109.441324c -6.18  -3.99
iter:  17 05:02:10  -109.441079c -6.43  -4.05c
iter:  18 05:02:51  -109.441168c -6.34  -4.08c
iter:  19 05:03:32  -109.441083c -6.66  -4.19c
iter:  20 05:04:19  -109.441065c -7.15  -4.32c
iter:  21 05:04:56  -109.441081c -7.15  -4.39c
iter:  22 05:05:36  -109.441069c -7.08  -4.55c
iter:  23 05:06:16  -109.441094c -7.48c -4.84c

Converged after 23 iterations.

Dipole moment: (-0.255652, 0.881455, -0.026109) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -193.794611
Potential:      +31.423391
External:        +0.000000
XC:             +56.661105
Entropy (-ST):   -2.115753
Local:           -2.673103
--------------------------
Free energy:   -110.498971
Extrapolated:  -109.441094

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52849    1.38044
  0   283     -0.52378    1.36015
  0   284     -0.49433    1.22585
  0   285     -0.45312    1.02375

  1   282     -0.51856    1.33720
  1   283     -0.47190    1.11710
  1   284     -0.45915    1.05385
  1   285     -0.43475    0.93201


Fermi level: -0.44837

No gap

Forces in eV/Ang:
  0 Au    0.07217   -0.00208    0.05524
  1 Pd    0.07582   -0.08592    0.06739
  2 Pd   -0.04052    0.04610    0.01813
  3 Pd   -0.06459    0.02398    0.02452
  4 Au   -0.03400   -0.06355   -0.11699
  5 Pd    0.06966    0.01056   -0.05731
  6 Au   -0.02348    0.03034    0.10696
  7 Au   -0.02944   -0.02137    0.03587
  8 Pd   -0.06086    0.01992    0.02121
  9 Pd   -0.06606    0.02553   -0.03120
 10 Pd    0.09639   -0.00156   -0.09694
 11 Pd    0.03386   -0.00217   -0.00983
 12 Pd   -0.01696   -0.02671    0.10547
 13 Pd    0.05947    0.02220    0.01923
 14 Pd   -0.02216    0.02106    0.00142
 15 Pd    0.03014    0.03716    0.05833
 16 Pd    0.06060   -0.01794   -0.10710
 17 Pd    0.01729   -0.01442   -0.03528
 18 Au    0.06700    0.03930    0.12940
 19 Au    0.00777   -0.03071    0.11593
 20 Pd    0.03188   -0.01620   -0.01087
 21 Pd    0.00265    0.00241   -0.04215
 22 Pd   -0.01504   -0.01464   -0.06841
 23 Pd   -0.06329    0.04702   -0.07800
 24 Pd    0.01728    0.04770    0.05497
 25 Au   -0.02364    0.01031   -0.06743
 26 Pd   -0.05098    0.00637    0.00003
 27 Pd    0.00611   -0.01622   -0.00816
 28 Pd   -0.04015    0.04524   -0.00600
 29 Pd    0.06252   -0.01643   -0.03196
 30 Pd    0.01488   -0.04800   -0.07432
 31 Pd   -0.05242    0.03534    0.02323
 32 Pd   -0.03672   -0.04266    0.03790
 33 Pd   -0.00193   -0.04456    0.00384
 34 Pd    0.08653   -0.02291   -0.00237
 35 Pd    0.03971   -0.04124    0.03000
 36 Au   -0.07567    0.03784    0.02923
 37 Pd   -0.13654    0.01979   -0.08987

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.270550   -0.013309   10.070874    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.123607    2.181940   10.104719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.560955    4.032397   10.911028    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813249    1.854033   10.898394    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.221054    3.682465   11.551768    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.424408    1.460264   11.648175    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.983419    3.322118   12.547433    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.138490    1.095708   12.562291    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717738    2.916162   13.364087    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.928522    0.718076   13.386166    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369391    2.574385   14.197149    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610805    0.367919   14.167782    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079629    2.196031   15.017176    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266460   -0.018978   15.018837    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794240    1.834464   15.796771    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580403    4.031291   15.787230    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490167    1.456591   16.590350    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288260    3.665357   16.589885    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.189855    1.081127   17.588009    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.009819    3.310514   17.578161    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.927164    0.709534   18.244511    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712046    2.895419   18.234776    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602943    0.380826   19.003254    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.325001    2.571371   18.994629    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880673    4.389563   10.099603    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.741675    6.551968    9.963844    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.366095    6.267885   10.892899    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.015073    5.858296   11.667964    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.787269    5.498632   12.554179    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502248    5.127806   13.369350    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.171792    4.775726   14.174673    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656289    6.596353   14.978739    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869571    4.407601   15.009357    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386563    6.229995   15.776963    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101317    5.879426   16.661994    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.801802    5.475280   17.444064    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.439565    5.161206   18.336218    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.092763    4.772501   18.961494    ( 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 05:07:25  -110.335212  -2.12
iter:   2 05:08:04  -118.284089  -1.96  -2.23
iter:   3 05:08:55  -110.177868  -2.45  -1.78
iter:   4 05:09:53  -109.546131  -3.05  -2.37
iter:   5 05:10:40  -109.498434  -3.61  -2.83
iter:   6 05:11:23  -109.497872c -4.27  -3.02
iter:   7 05:12:04  -109.489530c -4.57  -3.08
iter:   8 05:12:40  -109.487655c -4.45  -3.21
iter:   9 05:13:17  -109.486878c -4.84  -3.36
iter:  10 05:13:58  -109.487672c -5.27  -3.47
iter:  11 05:14:38  -109.485871c -5.45  -3.48
iter:  12 05:15:14  -109.486231c -5.18  -3.67
iter:  13 05:15:58  -109.485848c -5.94  -3.74
iter:  14 05:16:41  -109.485816c -6.18  -3.86
iter:  15 05:17:27  -109.485539c -6.03  -3.93
iter:  16 05:18:11  -109.485542c -6.22  -4.04c
iter:  17 05:18:55  -109.485371c -6.73  -4.25c
iter:  18 05:19:33  -109.485470c -7.04  -4.37c
iter:  19 05:20:14  -109.485459c -7.08  -4.39c
iter:  20 05:20:50  -109.485524c -7.20  -4.47c
iter:  21 05:21:27  -109.485531c -7.46c -4.64c

Converged after 21 iterations.

Dipole moment: (-0.309016, 0.919193, -0.034478) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -193.114307
Potential:      +30.719647
External:        +0.000000
XC:             +56.617142
Entropy (-ST):   -2.105868
Local:           -2.655079
--------------------------
Free energy:   -110.538465
Extrapolated:  -109.485531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53795    1.37596
  0   283     -0.52950    1.33912
  0   284     -0.50421    1.22287
  0   285     -0.46447    1.02797

  1   282     -0.52723    1.32905
  1   283     -0.47822    1.09642
  1   284     -0.46758    1.04350
  1   285     -0.44495    0.93045


Fermi level: -0.45888

No gap

Forces in eV/Ang:
  0 Au    0.06199    0.00702    0.00385
  1 Pd    0.02846   -0.02016    0.03446
  2 Pd   -0.02122    0.02941    0.00510
  3 Pd   -0.03106    0.01334    0.04095
  4 Au    0.05313   -0.03859   -0.04301
  5 Pd    0.03683    0.01074   -0.00597
  6 Au   -0.04337   -0.01163    0.03657
  7 Au    0.04187    0.00751    0.02489
  8 Pd   -0.01659    0.03259    0.01338
  9 Pd   -0.06836    0.01608   -0.02468
 10 Pd    0.01888    0.01630   -0.10129
 11 Pd   -0.01509    0.01732   -0.04312
 12 Pd   -0.01107   -0.02269    0.05435
 13 Pd    0.05144    0.00129    0.00239
 14 Pd    0.01841   -0.02087    0.00028
 15 Pd    0.05406   -0.00046   -0.01681
 16 Pd    0.04518   -0.01490   -0.06680
 17 Pd    0.00008   -0.00420   -0.03795
 18 Au    0.01093    0.01546    0.04481
 19 Au   -0.03399    0.00233    0.02904
 20 Pd    0.00796    0.01834    0.01665
 21 Pd   -0.02242    0.00717   -0.02201
 22 Pd   -0.01077   -0.01168   -0.02628
 23 Pd   -0.01518    0.02984   -0.00010
 24 Pd   -0.02332    0.01179    0.04017
 25 Au   -0.04726    0.00945    0.00877
 26 Pd   -0.00795   -0.01903   -0.00015
 27 Pd    0.00753   -0.03081    0.02826
 28 Pd   -0.02881    0.01570    0.01844
 29 Pd   -0.01527    0.00820   -0.03816
 30 Pd    0.02073   -0.00035   -0.03819
 31 Pd    0.00075   -0.02858    0.01603
 32 Pd   -0.00401   -0.02683    0.04457
 33 Pd    0.02708   -0.02684   -0.01724
 34 Pd    0.06519   -0.02123   -0.06575
 35 Pd   -0.05424    0.00062    0.02926
 36 Au   -0.03899    0.01148   -0.00846
 37 Pd   -0.03954    0.01285    0.04788

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.280378   -0.013417   10.073645    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.133340    2.175165   10.115154    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.554458    4.037753   10.914089    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809143    1.857971   10.905260    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.223113    3.676086   11.530473    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.426255    1.461571   11.640830    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.975967    3.322371   12.556736    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.140643    1.096601   12.567635    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716867    2.919398   13.367819    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919972    0.719670   13.384460    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373630    2.577662   14.183249    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612242    0.370190   14.161736    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078489    2.192638   15.030915    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273465   -0.019792   15.023411    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795400    1.833111   15.796949    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587627    4.032704   15.786109    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498430    1.453435   16.576134    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289692    3.664388   16.581322    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.194870    1.083055   17.609417    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.008800    3.310392   17.596118    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.931652    0.709377   18.244532    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711143    2.893508   18.228302    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602484    0.380122   18.991323    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.316282    2.577151   18.985138    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879307    4.392321   10.108630    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.740706    6.550344    9.954735    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.362123    6.269472   10.893136    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011022    5.853464   11.667910    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.784743    5.503104   12.557643    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503942    5.127803   13.365240    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174486    4.774758   14.167728    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653937    6.594328   14.981961    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867651    4.403492   15.019411    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390019    6.225174   15.773292    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.114477    5.877443   16.656831    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.799379    5.472414   17.448686    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.428269    5.166529   18.341879    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.076548    4.775620   18.955041    ( 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 05:22:32  -109.549416  -2.67
iter:   2 05:23:10  -109.909527  -3.24  -2.82
iter:   3 05:23:48  -109.520114  -3.58  -2.41
iter:   4 05:24:36  -109.501008  -4.39  -3.00
iter:   5 05:25:12  -109.500657c -4.75  -3.31
iter:   6 05:25:52  -109.499575c -4.85  -3.39
iter:   7 05:26:28  -109.499487c -5.04  -3.48
iter:   8 05:26:57  -109.499383c -5.33  -3.66
iter:   9 05:27:30  -109.499211c -5.65  -3.77
iter:  10 05:28:08  -109.499123c -5.74  -3.81
iter:  11 05:28:46  -109.498951c -5.96  -3.90
iter:  12 05:29:26  -109.498827c -6.33  -4.10c
iter:  13 05:30:09  -109.498922c -6.48  -4.19c
iter:  14 05:30:55  -109.498739c -6.68  -4.26c
iter:  15 05:31:35  -109.498751c -6.83  -4.43c
iter:  16 05:32:11  -109.498775c -7.26  -4.51c
iter:  17 05:32:46  -109.498762c -7.38  -4.51c
iter:  18 05:33:15  -109.498776c -7.53c -4.52c

Converged after 18 iterations.

Dipole moment: (-0.351992, 0.917828, -0.036173) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -192.862128
Potential:      +30.470969
External:        +0.000000
XC:             +56.581895
Entropy (-ST):   -2.100877
Local:           -2.639073
--------------------------
Free energy:   -110.549214
Extrapolated:  -109.498776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54181    1.37513
  0   283     -0.53289    1.33617
  0   284     -0.50840    1.22347
  0   285     -0.46841    1.02736

  1   282     -0.53095    1.32751
  1   283     -0.48008    1.08551
  1   284     -0.47154    1.04297
  1   285     -0.44832    0.92704


Fermi level: -0.46294

No gap

Forces in eV/Ang:
  0 Au    0.02800    0.01097    0.00388
  1 Pd    0.00623    0.01095   -0.01838
  2 Pd    0.01532    0.00455    0.00625
  3 Pd    0.00475    0.00019    0.04488
  4 Au    0.01537    0.00328   -0.01311
  5 Pd    0.01972   -0.00014    0.00903
  6 Au    0.01010   -0.00061    0.02938
  7 Au    0.01253   -0.01738    0.00966
  8 Pd   -0.02435    0.02063   -0.00050
  9 Pd   -0.01755    0.00399    0.00508
 10 Pd    0.00067    0.01135   -0.06124
 11 Pd   -0.02474    0.01190   -0.03738
 12 Pd    0.00059   -0.01360    0.02435
 13 Pd    0.02395    0.00519   -0.02424
 14 Pd    0.01619   -0.02974   -0.00440
 15 Pd    0.02264   -0.01062   -0.01502
 16 Pd    0.02349    0.00225   -0.01547
 17 Pd    0.00183    0.00853    0.00122
 18 Au   -0.01059    0.01089    0.00424
 19 Au   -0.04872    0.00762   -0.00326
 20 Pd   -0.01436    0.01269    0.00919
 21 Pd   -0.01243    0.01366   -0.02299
 22 Pd    0.00924   -0.01617   -0.02107
 23 Pd    0.00044    0.01802    0.00947
 24 Pd   -0.03418   -0.00780    0.02793
 25 Au   -0.01798   -0.00399    0.03860
 26 Pd    0.00344   -0.02091   -0.00035
 27 Pd    0.02129    0.01415    0.01733
 28 Pd   -0.02964   -0.02627    0.02549
 29 Pd   -0.01197    0.02240   -0.03569
 30 Pd   -0.00175    0.02153   -0.01003
 31 Pd    0.02666   -0.03336    0.02477
 32 Pd    0.02362   -0.03786    0.00988
 33 Pd    0.02654   -0.00002   -0.01845
 34 Pd   -0.01474   -0.01947   -0.02845
 35 Pd   -0.04246    0.01199    0.01918
 36 Au   -0.01473   -0.00344   -0.02839
 37 Pd    0.00452    0.01308    0.04113

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.286810   -0.012005   10.075248    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136798    2.174444   10.116163    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.554452    4.039810   10.915758    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808640    1.858944   10.912830    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.225809    3.674276   11.523030    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.429324    1.461912   11.639847    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.974394    3.321957   12.563070    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.142954    1.094898   12.569507    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713761    2.922705   13.368729    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915246    0.720606   13.384262    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375050    2.580139   14.171450    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609806    0.372258   14.155230    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078419    2.190206   15.038279    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278276   -0.019332   15.021977    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797359    1.829275   15.796730    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592352    4.031944   15.784380    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503784    1.452883   16.570341    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290455    3.665139   16.579226    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.195269    1.085134   17.615913    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.002419    3.310984   17.600636    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.931037    0.710788   18.245434    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709438    2.894722   18.223451    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.603598    0.377880   18.985186    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.313759    2.581049   18.983494    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874760    4.392322   10.114551    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.738019    6.549529    9.957166    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361326    6.267580   10.893099    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012487    5.854006   11.669892    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.780560    5.501385   12.561343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503260    5.130402   13.359518    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174959    4.776890   14.164226    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656473    6.589898   14.986443    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869936    4.397355   15.023867    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394119    6.223762   15.770268    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.116144    5.874419   16.652090    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793802    5.473033   17.452289    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.423095    5.167640   18.339771    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.072418    4.778195   18.958044    ( 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 05:34:08  -109.611689  -3.09
iter:   2 05:34:43  -111.160279  -2.85  -2.68
iter:   3 05:35:20  -109.514727  -3.28  -2.11
iter:   4 05:35:54  -109.506719  -4.24  -3.21
iter:   5 05:36:28  -109.505734c -5.11  -3.39
iter:   6 05:37:01  -109.504991c -5.21  -3.53
iter:   7 05:37:33  -109.505055c -5.34  -3.68
iter:   8 05:38:05  -109.504998c -5.82  -3.81
iter:   9 05:38:36  -109.504883c -6.19  -3.91
iter:  10 05:39:08  -109.504803c -5.94  -3.98
iter:  11 05:39:39  -109.504645c -6.44  -4.16c
iter:  12 05:40:14  -109.504776c -6.71  -4.30c
iter:  13 05:40:51  -109.504678c -6.99  -4.29c
iter:  14 05:41:32  -109.504677c -6.90  -4.46c
iter:  15 05:41:59  -109.504672c -7.41c -4.64c

Converged after 15 iterations.

Dipole moment: (-0.477891, 0.828747, -0.027097) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -192.477811
Potential:      +30.134863
External:        +0.000000
XC:             +56.528554
Entropy (-ST):   -2.099545
Local:           -2.640506
--------------------------
Free energy:   -110.554445
Extrapolated:  -109.504672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54272    1.37758
  0   283     -0.53347    1.33723
  0   284     -0.50937    1.22649
  0   285     -0.46832    1.02520

  1   282     -0.53164    1.32908
  1   283     -0.48002    1.08352
  1   284     -0.47197    1.04342
  1   285     -0.44827    0.92511


Fermi level: -0.46328

No gap

Forces in eV/Ang:
  0 Au    0.00334    0.00641   -0.00114
  1 Pd    0.01217    0.01157   -0.00956
  2 Pd    0.00337   -0.00569    0.00167
  3 Pd    0.00768   -0.00389    0.03072
  4 Au    0.01112    0.01358   -0.00176
  5 Pd    0.00225   -0.00243    0.00280
  6 Au   -0.00401   -0.00538    0.01149
  7 Au    0.00937   -0.00221    0.00109
  8 Pd    0.00121    0.00230    0.00362
  9 Pd   -0.00149   -0.01069    0.02295
 10 Pd   -0.00072    0.00966   -0.01098
 11 Pd   -0.00138    0.01428   -0.01256
 12 Pd   -0.00292   -0.01031    0.00460
 13 Pd    0.00202    0.00013   -0.00003
 14 Pd    0.00942   -0.01981    0.00458
 15 Pd    0.00972   -0.01127   -0.01636
 16 Pd    0.01482    0.00860   -0.01253
 17 Pd   -0.00719    0.00662    0.00224
 18 Au   -0.02794   -0.00923   -0.00639
 19 Au   -0.01486    0.00476   -0.00470
 20 Pd   -0.00388    0.00851    0.00549
 21 Pd   -0.01027   -0.00350   -0.01904
 22 Pd    0.00671    0.00130   -0.01855
 23 Pd   -0.00742    0.00992    0.00287
 24 Pd   -0.01411   -0.01071    0.02113
 25 Au    0.00550   -0.00822    0.03984
 26 Pd    0.00588   -0.00166   -0.00898
 27 Pd    0.00344    0.01413    0.00484
 28 Pd   -0.00473   -0.01848    0.02124
 29 Pd   -0.00172    0.01225   -0.00818
 30 Pd   -0.00320    0.01319   -0.00089
 31 Pd    0.01255   -0.01924    0.01434
 32 Pd    0.01145   -0.01385    0.01710
 33 Pd    0.00993    0.01033   -0.01852
 34 Pd   -0.01690   -0.00393   -0.01158
 35 Pd   -0.02777    0.00343    0.01044
 36 Au    0.00927   -0.00135   -0.02671
 37 Pd   -0.00605    0.01778    0.01868

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.053    19.053   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     71.757    71.757   1.2% |
Hamiltonian:                                16.445     0.078   0.0% |
 Atomic:                                     4.636     3.508   0.1% |
  XC Correction:                             1.129     1.129   0.0% |
 Calculate atomic Hamiltonians:              6.284     6.284   0.1% |
 Communicate:                                0.054     0.054   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 5.347     5.347   0.1% |
LCAO initialization:                        54.043     0.454   0.0% |
 LCAO eigensolver:                           4.342     0.002   0.0% |
  Calculate projections:                     0.026     0.026   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.274     0.274   0.0% |
  Potential matrix:                          3.974     3.974   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                              47.986    47.986   0.8% |
 Set positions (LCAO WFS):                   1.261     0.255   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.656     0.656   0.0% |
  ST tci:                                    0.266     0.266   0.0% |
  mktci:                                     0.081     0.081   0.0% |
PWDescriptor:                                0.635     0.635   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                5739.931   241.871   4.1% |-|
 Davidson:                                4754.405   919.555  15.5% |-----|
  Apply H:                                 500.970   491.278   8.3% |--|
   HMM T:                                    9.692     9.692   0.2% |
  Subspace diag:                           829.546     0.038   0.0% |
   calc_h_matrix:                          616.733   130.127   2.2% ||
    Apply H:                               486.606   476.995   8.0% |--|
     HMM T:                                  9.612     9.612   0.2% |
   diagonalize:                             23.538    23.538   0.4% |
   rotate_psi:                             189.237   189.237   3.2% ||
  calc. matrices:                         1817.834   847.383  14.3% |-----|
   Apply H:                                970.451   951.609  16.0% |-----|
    HMM T:                                  18.842    18.842   0.3% |
  diagonalize:                             321.826   321.826   5.4% |-|
  rotate_psi:                              364.674   364.674   6.1% |-|
 Density:                                  453.027     0.008   0.0% |
  Atomic density matrices:                   1.396     1.396   0.0% |
  Mix:                                     172.515   172.515   2.9% ||
  Multipole moments:                         0.126     0.126   0.0% |
  Pseudo density:                          278.983   278.975   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              272.882     1.570   0.0% |
  Atomic:                                   41.910    20.234   0.3% |
   XC Correction:                           21.676    21.676   0.4% |
  Calculate atomic Hamiltonians:           126.831   126.831   2.1% ||
  Communicate:                               0.930     0.930   0.0% |
  Poisson:                                   0.975     0.975   0.0% |
  XC 3D grid:                              100.666   100.666   1.7% ||
 Orthonormalize:                            17.745     0.003   0.0% |
  calc_s_matrix:                             3.114     3.114   0.1% |
  inverse-cholesky:                          0.316     0.316   0.0% |
  projections:                               9.938     9.938   0.2% |
  rotate_psi_s:                              4.374     4.374   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      38.419    38.419   0.6% |
-------------------------------------------------------------------
Total:                                              5940.312 100.0%

Memory usage: 901.10 MiB
Date: Sat Mar 25 05:42:08 2023
