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

User:   lacmarco@node029.cluster
Date:   Sat Mar 25 11:57:04 2023
Arch:   x86_64
Pid:    66817
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: 172.83 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                   
                   PPd                         
              Pd             Pd    Au          
              Pd      Pd     Au                
        Pd             Pd             Au       
                PPd             Pd             
           Pd             Pd                   
                   PPd    Pd                   
              Pd    Pd       Pd    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Au             
           Au                                  
                          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 Au     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 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 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 Au    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)

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 11:59:03  -142.561161
iter:   2 12:00:53  -133.784107  -1.26  -1.20
iter:   3 12:01:56  -134.436278  -1.58  -1.26
iter:   4 12:02:51  -139.529676  -1.21  -1.26
iter:   5 12:04:01  -125.234759  -0.72  -1.27
iter:   6 12:05:25  -118.864767  -1.39  -1.58
iter:   7 12:06:38  -112.505321  -1.74  -1.75
iter:   8 12:07:30  -110.888352  -2.10  -1.82
iter:   9 12:08:17  -110.133513  -2.32  -1.91
iter:  10 12:08:53  -111.241780  -2.22  -2.02
iter:  11 12:09:59  -109.844974  -2.81  -2.00
iter:  12 12:10:48  -109.709692  -3.31  -2.16
iter:  13 12:11:36  -109.638747c -3.25  -2.21
iter:  14 12:12:16  -109.688771c -3.10  -2.31
iter:  15 12:12:56  -109.540921c -3.21  -2.34
iter:  16 12:13:35  -109.500849c -3.82  -2.53
iter:  17 12:14:14  -109.462585c -3.49  -2.69
iter:  18 12:14:49  -109.445054c -3.79  -2.80
iter:  19 12:15:26  -109.442862c -4.32  -3.04
iter:  20 12:16:00  -109.442205c -4.85  -3.16
iter:  21 12:16:35  -109.440531c -4.76  -3.27
iter:  22 12:17:11  -109.440497c -5.17  -3.43
iter:  23 12:17:54  -109.440160c -5.57  -3.50
iter:  24 12:18:38  -109.440160c -5.77  -3.68
iter:  25 12:19:24  -109.440436c -5.83  -3.78
iter:  26 12:20:08  -109.440258c -5.92  -3.86
iter:  27 12:20:52  -109.440627c -6.48  -3.89
iter:  28 12:21:35  -109.440318c -6.55  -3.94
iter:  29 12:22:16  -109.440053c -6.38  -4.06c
iter:  30 12:23:06  -109.440005c -6.80  -4.16c
iter:  31 12:23:49  -109.439958c -7.11  -4.25c
iter:  32 12:24:27  -109.440046c -6.94  -4.30c
iter:  33 12:25:14  -109.439966c -7.62c -4.37c

Converged after 33 iterations.

Dipole moment: (1.464401, 0.471969, 0.026576) |e|*Ang

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

Kinetic:       -183.577476
Potential:      +21.774823
External:        +0.000000
XC:             +56.119860
Entropy (-ST):   -2.120576
Local:           -2.696884
--------------------------
Free energy:   -110.500254
Extrapolated:  -109.439966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51779    1.45051
  0   283     -0.49317    1.34717
  0   284     -0.46586    1.22196
  0   285     -0.43446    1.06857

  1   282     -0.48932    1.33015
  1   283     -0.46241    1.20548
  1   284     -0.42830    1.03788
  1   285     -0.40126    0.90300


Fermi level: -0.42072

No gap

Forces in eV/Ang:
  0 Au    0.16794    0.00736    0.01245
  1 Pd    0.09771   -0.06111    0.19843
  2 Pd    0.05194    0.28330    0.01724
  3 Au   -0.04600   -0.20199   -0.38993
  4 Au    0.04961    0.21375   -0.54557
  5 Au   -0.11726   -0.13222   -0.48707
  6 Pd   -0.09662    0.04051    0.29687
  7 Pd    0.12733    0.00559    0.19951
  8 Pd   -0.01051    0.10840    0.34037
  9 Pd   -0.00955   -0.03024    0.09528
 10 Pd    0.03509    0.00089    0.46316
 11 Pd   -0.00575   -0.06457    0.26186
 12 Pd   -0.14152    0.02689   -0.28342
 13 Pd   -0.17600    0.01482    0.00199
 14 Pd    0.20829    0.03319   -0.15548
 15 Pd    0.19919   -0.27231   -0.13426
 16 Pd    0.08645   -0.03277    0.00233
 17 Pd   -0.06715   -0.00686    0.03517
 18 Pd   -0.21242    0.10704    0.26562
 19 Au   -0.09308   -0.09508    0.61776
 20 Pd    0.18048   -0.04110    0.09494
 21 Pd    0.23820   -0.24087    0.00100
 22 Pd    0.02571    0.01673   -0.30377
 23 Pd   -0.17049    0.02480   -0.46297
 24 Au   -0.06096   -0.07041   -0.30903
 25 Pd    0.13965   -0.03615    0.11761
 26 Pd   -0.19324   -0.05076    0.03782
 27 Pd   -0.15535   -0.08847    0.05031
 28 Pd    0.02475    0.04029    0.11017
 29 Pd    0.03096    0.03215    0.06142
 30 Pd    0.04535    0.11346    0.12892
 31 Au    0.05287    0.09960   -0.23222
 32 Pd   -0.14177   -0.11975   -0.39796
 33 Pd    0.21496   -0.00031    0.01165
 34 Pd   -0.08085    0.27011    0.15713
 35 Au   -0.00013    0.15627    0.64068
 36 Pd    0.18261   -0.04144   -0.06003
 37 Pd   -0.37988   -0.01333   -0.51997

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.296443    0.000736   10.070259    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084252    2.192101   10.088857    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592594    4.058385   10.889963    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.787968    1.811645   10.849246    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.284610    3.685062   11.652907    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.473090    1.452253   11.658758    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962235    3.301369   12.556377    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.189798    1.099665   12.546641    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688933    2.941789   13.379951    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894196    0.729713   13.355443    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385742    2.564670   14.211456    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586825    0.359911   14.191326    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060329    2.200901   14.956023    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262049    0.001482   14.984565    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813397    1.835163   15.788042    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607319    4.002824   15.790165    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493461    1.462198   16.623049    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272934    3.663001   16.626333    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.155823    1.109810   17.468603    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.962590    3.287810   17.503817    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913199    0.728627   18.270760    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713804    2.906863   18.261367    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589971    0.368041   19.050115    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365184    2.567061   19.034195    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.863218    4.389383   10.038111    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678111    6.591021   10.080775    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.362909    6.223191   10.892021    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.058947    5.853052   11.712496    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769206    5.499559   12.537707    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487912    5.132376   13.352057    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.181600    4.774138   14.178033    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.669434    6.604596   14.961144    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.855137    4.384449   14.944569    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.403728    6.228236   15.804755    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.066397    5.888910   16.638528    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766717    5.511157   17.506109    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.503078    5.125018   18.255263    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.139077    4.761460   19.028495    ( 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 12:26:17  -118.569870  -1.51
iter:   2 12:26:53  -157.487726  -0.98  -1.72
iter:   3 12:27:31  -114.665199  -1.61  -1.39
iter:   4 12:28:06  -110.189634  -2.12  -1.94
iter:   5 12:28:46  -109.841516  -2.86  -2.41
iter:   6 12:29:35  -109.792450  -3.29  -2.54
iter:   7 12:30:18  -109.805290c -3.69  -2.56
iter:   8 12:31:00  -109.730544c -3.51  -2.60
iter:   9 12:31:34  -109.694460c -3.91  -2.74
iter:  10 12:32:29  -109.692244c -4.17  -2.99
iter:  11 12:33:25  -109.689513c -4.73  -3.08
iter:  12 12:34:11  -109.690654c -5.10  -3.14
iter:  13 12:34:55  -109.688631c -4.65  -3.15
iter:  14 12:35:31  -109.686693c -4.92  -3.25
iter:  15 12:36:07  -109.686899c -5.25  -3.46
iter:  16 12:36:44  -109.686435c -5.60  -3.50
iter:  17 12:37:22  -109.685999c -5.39  -3.66
iter:  18 12:37:59  -109.687653c -5.60  -3.71
iter:  19 12:38:42  -109.685956c -6.03  -3.66
iter:  20 12:39:27  -109.685818c -6.21  -3.91
iter:  21 12:40:12  -109.685803c -6.41  -4.01c
iter:  22 12:40:59  -109.685775c -6.46  -4.13c
iter:  23 12:41:43  -109.685720c -6.94  -4.30c
iter:  24 12:42:24  -109.685913c -6.94  -4.36c
iter:  25 12:43:03  -109.685717c -7.20  -4.32c
iter:  26 12:43:38  -109.685757c -7.31  -4.38c
iter:  27 12:44:23  -109.685815c -7.44c -4.59c

Converged after 27 iterations.

Dipole moment: (1.107658, 0.347473, 0.038462) |e|*Ang

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

Kinetic:       -194.609633
Potential:      +31.696911
External:        +0.000000
XC:             +56.957961
Entropy (-ST):   -2.115410
Local:           -2.673349
--------------------------
Free energy:   -110.743520
Extrapolated:  -109.685815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52145    1.43110
  0   283     -0.49747    1.32868
  0   284     -0.46887    1.19578
  0   285     -0.43996    1.05374

  1   282     -0.48823    1.28685
  1   283     -0.46469    1.17562
  1   284     -0.43321    1.02003
  1   285     -0.41035    0.90600


Fermi level: -0.42920

No gap

Forces in eV/Ang:
  0 Au    0.17403   -0.01071    0.06643
  1 Pd    0.07479   -0.04505    0.16536
  2 Pd   -0.08765    0.03461    0.07222
  3 Au    0.03247    0.04009   -0.11660
  4 Au   -0.06470   -0.05894   -0.19034
  5 Au   -0.04023    0.05859   -0.11780
  6 Pd    0.02317    0.00793   -0.07758
  7 Pd   -0.13559    0.04503    0.04129
  8 Pd    0.08362   -0.06509   -0.10853
  9 Pd    0.10303    0.07701   -0.06285
 10 Pd    0.04002   -0.00596   -0.11359
 11 Pd    0.02631    0.02890   -0.03669
 12 Pd   -0.03105    0.02884    0.14339
 13 Pd   -0.02065   -0.01554    0.06811
 14 Pd   -0.04634    0.05948    0.07491
 15 Pd   -0.06791    0.09816    0.08603
 16 Pd    0.03745   -0.05285   -0.04891
 17 Pd    0.11062    0.00471   -0.09487
 18 Pd    0.04326   -0.02158    0.10619
 19 Au    0.09215   -0.03385    0.18227
 20 Pd    0.05426   -0.06942   -0.04488
 21 Pd    0.04053   -0.05395   -0.07143
 22 Pd    0.01555    0.03140   -0.12374
 23 Pd   -0.10290   -0.00489   -0.20254
 24 Au   -0.02124   -0.06429   -0.06478
 25 Pd    0.01040   -0.04991    0.08365
 26 Pd   -0.08237    0.06194    0.04485
 27 Pd   -0.02580    0.02655   -0.01801
 28 Pd   -0.06787   -0.03492   -0.08259
 29 Pd    0.11822   -0.06992    0.03081
 30 Pd   -0.06368   -0.00043    0.03479
 31 Au   -0.08215   -0.01174    0.26153
 32 Pd   -0.04093    0.04674    0.23123
 33 Pd   -0.00811   -0.03051   -0.00579
 34 Pd    0.18531    0.01618    0.06830
 35 Au    0.01327   -0.00736    0.16061
 36 Pd   -0.03999    0.01359   -0.10179
 37 Pd   -0.24548    0.02329   -0.26341

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.320127   -0.000299   10.078069    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095039    2.185550   10.112287    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583920    4.069053   10.898541    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.790543    1.811364   10.826764    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278476    3.683492   11.618376    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.465745    1.455727   11.633824    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962552    3.303232   12.554681    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177500    1.104890   12.556066    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698139    2.937013   13.375793    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905619    0.737702   13.350606    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391104    2.564017   14.209652    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589663    0.361640   14.193420    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053444    2.204803   14.965482    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.255517    0.000078   14.992314    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813122    1.842681   15.792806    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604388    4.007433   15.796693    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499756    1.455440   16.617573    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283843    3.663370   16.616443    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.155650    1.109921   17.486944    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.970792    3.281716   17.539156    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923637    0.719798   18.267949    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724066    2.895019   18.253313    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592342    0.371991   19.028880    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349483    2.567099   19.000253    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.859363    4.380433   10.023417    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682616    6.584515   10.093039    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.348987    6.228986   10.897994    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.052325    5.853945   11.711659    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762120    5.496569   12.530994    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502020    5.125236   13.357006    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175479    4.776794   14.185041    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.661404    6.605643   14.985184    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.847128    4.386880   14.961232    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407936    6.224778   15.804378    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.085426    5.897179   16.649998    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.768214    5.514050   17.539545    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.502909    5.125567   18.242322    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.102260    4.763776   18.986310    ( 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 12:45:22  -112.716341  -2.02
iter:   2 12:45:51  -132.967026  -1.42  -1.96
iter:   3 12:46:37  -112.267922  -2.04  -1.57
iter:   4 12:47:21  -110.058963  -2.57  -2.12
iter:   5 12:47:59  -109.810902  -3.19  -2.57
iter:   6 12:48:34  -109.803795c -3.71  -2.85
iter:   7 12:49:05  -109.784952c -4.34  -2.94
iter:   8 12:49:37  -109.776754c -4.39  -3.03
iter:   9 12:50:10  -109.772997c -4.47  -3.18
iter:  10 12:50:43  -109.771889c -5.04  -3.41
iter:  11 12:51:20  -109.771800c -5.57  -3.49
iter:  12 12:51:58  -109.772372c -5.17  -3.54
iter:  13 12:52:35  -109.772437c -5.25  -3.42
iter:  14 12:53:11  -109.771645c -5.93  -3.70
iter:  15 12:53:48  -109.771404c -6.03  -3.83
iter:  16 12:54:29  -109.771195c -5.90  -4.01c
iter:  17 12:55:05  -109.771116c -6.37  -4.15c
iter:  18 12:55:40  -109.771005c -6.64  -4.22c
iter:  19 12:56:20  -109.771139c -6.82  -4.36c
iter:  20 12:56:49  -109.770978c -6.95  -4.42c
iter:  21 12:57:31  -109.771033c -7.45c -4.32c

Converged after 21 iterations.

Dipole moment: (1.645368, 0.541532, 0.014299) |e|*Ang

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

Kinetic:       -193.716118
Potential:      +30.798031
External:        +0.000000
XC:             +56.854894
Entropy (-ST):   -2.104037
Local:           -2.655822
--------------------------
Free energy:   -110.823051
Extrapolated:  -109.771033

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53015    1.43097
  0   283     -0.50465    1.32172
  0   284     -0.47396    1.17821
  0   285     -0.44803    1.05041

  1   282     -0.49639    1.28423
  1   283     -0.47215    1.16940
  1   284     -0.43950    1.00780
  1   285     -0.41726    0.89698


Fermi level: -0.43794

No gap

Forces in eV/Ang:
  0 Au    0.10693   -0.01344    0.04646
  1 Pd    0.04220   -0.04660    0.06116
  2 Pd   -0.07170   -0.02449    0.03242
  3 Au    0.05150    0.03392   -0.06316
  4 Au   -0.03785   -0.02664   -0.07639
  5 Au    0.00511    0.01346   -0.05943
  6 Pd    0.01224    0.02073   -0.00659
  7 Pd   -0.08853    0.03064    0.06444
  8 Pd    0.02475   -0.00962   -0.06692
  9 Pd   -0.02216    0.03225    0.06714
 10 Pd   -0.00683    0.00552   -0.14954
 11 Pd    0.01598    0.04414   -0.07550
 12 Pd    0.06223   -0.02563    0.12385
 13 Pd    0.05547   -0.03141    0.02841
 14 Pd   -0.07080    0.00562    0.01839
 15 Pd   -0.06035    0.06723    0.01773
 16 Pd    0.01397   -0.01535   -0.13740
 17 Pd    0.07836   -0.03211   -0.15075
 18 Pd    0.09506   -0.00641    0.07904
 19 Au    0.06936   -0.01405    0.10282
 20 Pd    0.00396   -0.02896    0.00583
 21 Pd   -0.04735    0.01879   -0.03177
 22 Pd    0.00955    0.01513   -0.01766
 23 Pd   -0.03644    0.00388   -0.04516
 24 Au   -0.02170   -0.02420   -0.03294
 25 Pd   -0.00738   -0.01137    0.04657
 26 Pd    0.01127    0.04754    0.02315
 27 Pd   -0.02677    0.02233   -0.02012
 28 Pd   -0.02707    0.01527    0.06768
 29 Pd   -0.01174    0.00168    0.04261
 30 Pd    0.00219   -0.03312   -0.06508
 31 Au   -0.03965   -0.02857    0.03181
 32 Pd    0.01438    0.02018    0.16506
 33 Pd   -0.01675   -0.00758   -0.05563
 34 Pd    0.15414   -0.04357    0.02219
 35 Au   -0.00527   -0.03500    0.12122
 36 Pd   -0.11957    0.02511   -0.05719
 37 Pd   -0.10907    0.03062   -0.06839

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.351272   -0.002878   10.089476    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108501    2.173825   10.136169    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569017    4.074484   10.908009    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.799508    1.813438   10.799646    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270317    3.682037   11.581105    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.461380    1.457208   11.604585    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963072    3.308221   12.557973    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159501    1.112400   12.574428    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706113    2.935196   13.368645    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906703    0.746063   13.361416    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392898    2.564675   14.191790    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593479    0.368681   14.186194    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058443    2.202666   14.985472    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.258939   -0.005547   15.000485    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804728    1.847467   15.795274    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596433    4.016007   15.800184    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506334    1.449359   16.592179    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300572    3.658026   16.587457    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167851    1.110746   17.512776    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.984386    3.275064   17.582461    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.931963    0.710388   18.269347    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724705    2.888855   18.244498    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595419    0.376536   19.011428    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.333592    2.568195   18.969907    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.852992    4.371262   10.006156    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685753    6.579152   10.108220    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.341480    6.238604   10.905130    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.042267    5.856549   11.708790    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.754925    5.498529   12.541335    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506720    5.122968   13.367369    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.173969    4.774355   14.179400    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.652174    6.603028   14.996958    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.843605    4.389252   14.989287    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.410673    6.221997   15.795081    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.118165    5.898137   16.661427    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.767978    5.512139   17.585506    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485933    5.129301   18.226061    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.061378    4.769689   18.947496    ( 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 12:58:15  -110.883834  -1.96
iter:   2 12:58:58  -120.050828  -1.88  -2.20
iter:   3 12:59:43  -110.455380  -2.40  -1.75
iter:   4 13:00:22  -109.872366  -3.03  -2.37
iter:   5 13:00:58  -109.846550  -3.67  -2.85
iter:   6 13:01:35  -109.838945c -4.17  -2.97
iter:   7 13:02:16  -109.832572c -4.17  -3.05
iter:   8 13:02:58  -109.837922c -4.57  -3.24
iter:   9 13:03:44  -109.831765c -4.88  -3.22
iter:  10 13:04:30  -109.830571c -4.99  -3.38
iter:  11 13:05:21  -109.829980c -5.12  -3.57
iter:  12 13:06:12  -109.830185c -5.44  -3.67
iter:  13 13:06:57  -109.829900c -5.82  -3.74
iter:  14 13:07:37  -109.829966c -5.88  -3.86
iter:  15 13:08:29  -109.829627c -6.05  -4.02c
iter:  16 13:09:21  -109.829965c -6.24  -4.00c
iter:  17 13:10:12  -109.829681c -6.66  -4.11c
iter:  18 13:10:58  -109.829772c -6.84  -4.24c
iter:  19 13:11:39  -109.829761c -6.85  -4.31c
iter:  20 13:12:31  -109.829853c -7.11  -4.40c
iter:  21 13:13:18  -109.829785c -7.32  -4.49c
iter:  22 13:14:12  -109.829903c -7.38  -4.63c
iter:  23 13:15:06  -109.829801c -7.46c -4.55c

Converged after 23 iterations.

Dipole moment: (2.230057, 1.002590, -0.042898) |e|*Ang

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

Kinetic:       -193.963747
Potential:      +30.936031
External:        +0.000000
XC:             +56.880184
Entropy (-ST):   -2.086023
Local:           -2.639258
--------------------------
Free energy:   -110.872813
Extrapolated:  -109.829801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54252    1.43505
  0   283     -0.51578    1.32071
  0   284     -0.48171    1.16065
  0   285     -0.46229    1.06488

  1   282     -0.50866    1.28839
  1   283     -0.48268    1.16537
  1   284     -0.44909    0.99894
  1   285     -0.42784    0.89313


Fermi level: -0.44930

No gap

Forces in eV/Ang:
  0 Au    0.00863   -0.01769    0.01571
  1 Pd    0.02336   -0.02233    0.00027
  2 Pd   -0.03086   -0.01940    0.00853
  3 Au    0.01859   -0.00494    0.03221
  4 Au   -0.01621    0.01549    0.02020
  5 Au    0.04024   -0.01276   -0.02290
  6 Pd    0.01407    0.00654    0.02620
  7 Pd    0.00353    0.01483    0.02861
  8 Pd   -0.05279    0.01432   -0.00767
  9 Pd   -0.05213    0.02433    0.00571
 10 Pd   -0.00916    0.02288   -0.10246
 11 Pd    0.00190    0.01765   -0.07755
 12 Pd    0.05434   -0.01520    0.04822
 13 Pd    0.03302   -0.01227    0.00282
 14 Pd   -0.00979   -0.02945   -0.00389
 15 Pd   -0.01719   -0.01315   -0.02851
 16 Pd    0.00518    0.01531   -0.06987
 17 Pd   -0.00337   -0.01842   -0.06796
 18 Pd    0.06884    0.00096    0.03862
 19 Au   -0.02520    0.02237    0.03790
 20 Pd   -0.03620   -0.00613    0.02548
 21 Pd   -0.04899    0.01929   -0.00930
 22 Pd    0.01427   -0.00754   -0.01980
 23 Pd    0.01717    0.02060   -0.00929
 24 Au   -0.01570    0.01000    0.04437
 25 Pd    0.01192    0.03003    0.06949
 26 Pd    0.01918    0.01853    0.02159
 27 Pd    0.01093   -0.00543   -0.02306
 28 Pd   -0.03112   -0.00264    0.04561
 29 Pd   -0.04138    0.03500   -0.03491
 30 Pd    0.05643   -0.01384   -0.09196
 31 Au   -0.00138   -0.03918    0.04393
 32 Pd    0.02693   -0.03495    0.06343
 33 Pd    0.03822    0.01312   -0.03032
 34 Pd    0.01311   -0.03346   -0.02321
 35 Au   -0.02903    0.00638    0.05883
 36 Pd   -0.07024   -0.00835   -0.03634
 37 Pd    0.00840    0.01318    0.04290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.361671   -0.005739   10.094678    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115643    2.167826   10.144255    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.561246    4.075055   10.912080    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.803756    1.812768   10.794982    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.265976    3.683905   11.571034    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.464464    1.456128   11.591939    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964848    3.310277   12.562161    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155185    1.116409   12.583059    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702104    2.936178   13.366382    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901929    0.751799   13.363444    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392912    2.567627   14.176085    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594806    0.372315   14.175768    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064982    2.200988   14.996067    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262464   -0.008283   15.003445    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802340    1.845721   15.795659    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592750    4.016031   15.797892    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509248    1.449184   16.577992    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304581    3.654783   16.572277    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178398    1.111214   17.525459    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.984593    3.275689   17.601280    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.930665    0.706555   18.272595    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.720509    2.888038   18.240553    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598189    0.376986   19.002100    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.330354    2.571077   18.957482    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.849182    4.369471   10.006085    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688756    6.581023   10.121838    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.340182    6.243441   10.910112    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.040650    5.856285   11.705294    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748649    5.498143   12.548141    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.504431    5.126033   13.365542    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180093    4.772760   14.167919    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.649268    6.597881   15.007898    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.844982    4.385340   15.004129    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.417067    6.222672   15.789546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.128271    5.895741   16.662449    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.764440    5.513341   17.607218    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474277    5.128886   18.216506    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.049107    4.772734   18.938947    ( 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 13:16:10  -109.942209  -2.58
iter:   2 13:17:12  -110.734067  -3.01  -2.71
iter:   3 13:18:27  -109.880484  -3.29  -2.23
iter:   4 13:19:24  -109.852583  -4.32  -2.87
iter:   5 13:20:11  -109.851074c -4.59  -3.21
iter:   6 13:20:51  -109.848893c -4.88  -3.22
iter:   7 13:21:34  -109.848079c -4.89  -3.40
iter:   8 13:22:20  -109.848227c -5.17  -3.56
iter:   9 13:23:07  -109.847501c -5.40  -3.69
iter:  10 13:23:54  -109.847883c -5.66  -3.86
iter:  11 13:24:37  -109.847312c -6.02  -3.86
iter:  12 13:25:27  -109.847584c -6.28  -4.08c
iter:  13 13:26:16  -109.847255c -6.45  -4.08c
iter:  14 13:27:07  -109.847275c -6.52  -4.31c
iter:  15 13:27:55  -109.847221c -6.81  -4.45c
iter:  16 13:28:50  -109.847243c -7.25  -4.54c
iter:  17 13:29:44  -109.847224c -7.42c -4.59c

Converged after 17 iterations.

Dipole moment: (2.361957, 1.354791, -0.085276) |e|*Ang

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

Kinetic:       -193.407965
Potential:      +30.411885
External:        +0.000000
XC:             +56.813394
Entropy (-ST):   -2.077858
Local:           -2.625608
--------------------------
Free energy:   -110.886153
Extrapolated:  -109.847224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54588    1.43800
  0   283     -0.51889    1.32286
  0   284     -0.48311    1.15468
  0   285     -0.46729    1.07665

  1   282     -0.51170    1.29030
  1   283     -0.48579    1.16773
  1   284     -0.45106    0.99567
  1   285     -0.42984    0.89001


Fermi level: -0.45193

No gap

Forces in eV/Ang:
  0 Au   -0.00792   -0.00996   -0.00410
  1 Pd   -0.00696   -0.00211   -0.00603
  2 Pd   -0.00743   -0.01117   -0.00169
  3 Au    0.01542   -0.00348    0.04498
  4 Au    0.00837    0.00994    0.02152
  5 Au    0.03100   -0.00411   -0.00912
  6 Pd   -0.00078   -0.00588    0.01355
  7 Pd    0.02536    0.00547    0.00046
  8 Pd   -0.03272    0.00700    0.00127
  9 Pd   -0.04408   -0.00275    0.03083
 10 Pd   -0.00990    0.02553   -0.04748
 11 Pd    0.00403    0.01227   -0.04184
 12 Pd    0.01802   -0.02046    0.01550
 13 Pd    0.01678    0.00932   -0.00192
 14 Pd    0.00758   -0.04637    0.00720
 15 Pd    0.00892   -0.02538   -0.03113
 16 Pd    0.01408    0.02011   -0.02920
 17 Pd   -0.02321    0.00459   -0.01778
 18 Pd    0.00436    0.00402    0.00838
 19 Au   -0.03935    0.02045    0.00864
 20 Pd   -0.00860    0.00875    0.01775
 21 Pd   -0.02005   -0.00620   -0.01395
 22 Pd    0.00622   -0.00458   -0.03084
 23 Pd    0.01682    0.01700   -0.01685
 24 Au   -0.00009    0.00950    0.05389
 25 Pd    0.00104    0.01312    0.04831
 26 Pd    0.02135   -0.00254   -0.00080
 27 Pd    0.02094   -0.00047   -0.02294
 28 Pd   -0.01608    0.00448    0.04383
 29 Pd   -0.03742    0.03806   -0.01695
 30 Pd    0.02633    0.00247   -0.05215
 31 Au    0.02212   -0.03135    0.01026
 32 Pd    0.02126   -0.02769    0.02856
 33 Pd    0.02670    0.00396   -0.03562
 34 Pd   -0.03403   -0.01109   -0.03545
 35 Au   -0.04226    0.00692    0.02403
 36 Pd   -0.00130   -0.02054   -0.03576
 37 Pd    0.01257    0.00641    0.03784

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.366640   -0.008471   10.096799    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118126    2.164623   10.148394    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.556122    4.074013   10.914179    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.808247    1.812401   10.798448    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.264963    3.685559   11.567922    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.469885    1.455667   11.584049    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965540    3.310304   12.565193    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155888    1.119307   12.587120    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696600    2.936991   13.364632    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894281    0.754289   13.368869    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391770    2.572635   14.161639    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596264    0.375995   14.165053    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069950    2.197359   15.004081    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266244   -0.008080   15.005044    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802030    1.838499   15.797660    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592041    4.013179   15.793064    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513042    1.451612   16.567193    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303854    3.654251   16.562414    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183475    1.111860   17.532996    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.979746    3.278581   17.612286    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.929665    0.705678   18.276170    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.716316    2.886058   18.236058    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600364    0.376860   18.992305    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.330410    2.574743   18.947666    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.847448    4.369457   10.013343    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690157    6.583091   10.135398    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.342100    6.245575   10.912335    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.042797    5.856443   11.700224    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.743122    5.498493   12.557051    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498950    5.132396   13.362905    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.185723    4.772525   14.155889    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.650722    6.590989   15.015930    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.848309    4.380124   15.016706    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.423505    6.223156   15.781643    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.129149    5.893376   16.658227    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.756666    5.514721   17.621548    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469156    5.125753   18.206115    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.043233    4.775202   18.938237    ( 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 13:30:57  -109.981275  -2.73
iter:   2 13:31:54  -111.566540  -2.81  -2.65
iter:   3 13:32:32  -109.866475  -3.15  -2.09
iter:   4 13:33:17  -109.861786  -4.24  -3.11
iter:   5 13:34:07  -109.859790c -4.80  -3.22
iter:   6 13:35:01  -109.859152c -5.03  -3.41
iter:   7 13:36:14  -109.858778c -5.18  -3.45
iter:   8 13:37:10  -109.858794c -5.38  -3.68
iter:   9 13:37:58  -109.858326c -5.76  -3.78
iter:  10 13:38:43  -109.858460c -5.72  -3.93
iter:  11 13:39:29  -109.858067c -6.11  -3.96
iter:  12 13:40:09  -109.858166c -6.51  -4.22c
iter:  13 13:40:59  -109.857942c -6.50  -4.21c
iter:  14 13:41:47  -109.858022c -6.79  -4.47c
iter:  15 13:42:41  -109.857969c -7.05  -4.52c
iter:  16 13:43:36  -109.857993c -7.37  -4.59c
iter:  17 13:44:29  -109.858022c -7.50c -4.67c

Converged after 17 iterations.

Dipole moment: (2.346238, 1.553214, -0.111056) |e|*Ang

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

Kinetic:       -192.834920
Potential:      +29.927747
External:        +0.000000
XC:             +56.713305
Entropy (-ST):   -2.072048
Local:           -2.628130
--------------------------
Free energy:   -110.894046
Extrapolated:  -109.858022

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54826    1.44202
  0   283     -0.52059    1.32424
  0   284     -0.48437    1.15406
  0   285     -0.46951    1.08078

  1   282     -0.51304    1.29005
  1   283     -0.48821    1.17270
  1   284     -0.45166    0.99173
  1   285     -0.43053    0.88654


Fermi level: -0.45332

No gap

Forces in eV/Ang:
  0 Au   -0.00288   -0.00625   -0.02577
  1 Pd   -0.00117    0.00519   -0.00934
  2 Pd    0.01732    0.00514   -0.00053
  3 Au   -0.00968   -0.00802    0.03353
  4 Au    0.01297    0.01446    0.00979
  5 Au    0.01408    0.00544   -0.00497
  6 Pd   -0.00762   -0.00915    0.01629
  7 Pd    0.01705   -0.00101   -0.00749
  8 Pd   -0.00952   -0.00255    0.01537
  9 Pd   -0.00534   -0.01610    0.02762
 10 Pd    0.00627    0.01844   -0.00011
 11 Pd    0.01316    0.00601   -0.00962
 12 Pd   -0.02038   -0.00131    0.00173
 13 Pd    0.00149    0.01528   -0.00530
 14 Pd    0.01302   -0.02653    0.00640
 15 Pd    0.01065   -0.02364   -0.01907
 16 Pd    0.01510    0.00874   -0.01252
 17 Pd   -0.00316    0.01642   -0.00578
 18 Pd   -0.02382   -0.00503   -0.00449
 19 Au   -0.02864    0.00081   -0.00293
 20 Pd   -0.00556    0.00234    0.01780
 21 Pd   -0.00209   -0.00333   -0.00710
 22 Pd    0.00293   -0.00135   -0.02069
 23 Pd    0.00205    0.00482   -0.00329
 24 Au    0.00860   -0.00315    0.03527
 25 Pd   -0.00141    0.00314    0.01977
 26 Pd    0.00785   -0.00860   -0.01203
 27 Pd    0.01174    0.00567   -0.00935
 28 Pd   -0.00525   -0.00074    0.03244
 29 Pd   -0.00742    0.01625   -0.01517
 30 Pd    0.00553    0.00729   -0.00414
 31 Au    0.00587   -0.01286    0.02063
 32 Pd   -0.00386   -0.01991    0.00059
 33 Pd    0.01376   -0.00114   -0.02928
 34 Pd   -0.03813    0.00213   -0.02579
 35 Au   -0.02236    0.00718    0.01209
 36 Pd    0.01348   -0.00631   -0.02466
 37 Pd    0.00371    0.01253    0.02101

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.829    16.829   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     77.332    77.332   1.2% |
Hamiltonian:                                11.827     0.067   0.0% |
 Atomic:                                     2.797     2.000   0.0% |
  XC Correction:                             0.797     0.797   0.0% |
 Calculate atomic Hamiltonians:              5.054     5.054   0.1% |
 Communicate:                                0.042     0.042   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.038     0.038   0.0% |
 XC 3D grid:                                 3.829     3.829   0.1% |
LCAO initialization:                        61.852     0.320   0.0% |
 LCAO eigensolver:                           4.065     0.001   0.0% |
  Calculate projections:                     0.026     0.026   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.209     0.209   0.0% |
  Orbital Layouts:                           0.300     0.300   0.0% |
  Potential matrix:                          3.461     3.461   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              56.513    56.513   0.9% |
 Set positions (LCAO WFS):                   0.954     0.205   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.505     0.505   0.0% |
  ST tci:                                    0.188     0.188   0.0% |
  mktci:                                     0.055     0.055   0.0% |
PWDescriptor:                                0.689     0.689   0.0% |
Redistribute:                                0.022     0.022   0.0% |
SCF-cycle:                                6262.971    79.555   1.2% |
 Davidson:                                5380.056  1007.552  15.6% |-----|
  Apply H:                                 541.927   530.506   8.2% |--|
   HMM T:                                   11.421    11.421   0.2% |
  Subspace diag:                           961.418     0.040   0.0% |
   calc_h_matrix:                          713.584   165.721   2.6% ||
    Apply H:                               547.862   536.048   8.3% |--|
     HMM T:                                 11.815    11.815   0.2% |
   diagonalize:                             17.215    17.215   0.3% |
   rotate_psi:                             230.580   230.580   3.6% ||
  calc. matrices:                         1998.629   913.868  14.1% |-----|
   Apply H:                               1084.761  1061.807  16.4% |------|
    HMM T:                                  22.954    22.954   0.4% |
  diagonalize:                             454.670   454.670   7.0% |--|
  rotate_psi:                              415.860   415.860   6.4% |--|
 Density:                                  479.153     0.007   0.0% |
  Atomic density matrices:                   1.272     1.272   0.0% |
  Mix:                                     188.058   188.058   2.9% ||
  Multipole moments:                         0.112     0.112   0.0% |
  Pseudo density:                          289.704   289.697   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              310.236     1.992   0.0% |
  Atomic:                                   53.444    28.957   0.4% |
   XC Correction:                           24.487    24.487   0.4% |
  Calculate atomic Hamiltonians:           140.227   140.227   2.2% ||
  Communicate:                               1.669     1.669   0.0% |
  Poisson:                                   1.005     1.005   0.0% |
  XC 3D grid:                              111.898   111.898   1.7% ||
 Orthonormalize:                            13.972     0.002   0.0% |
  calc_s_matrix:                             2.469     2.469   0.0% |
  inverse-cholesky:                          0.233     0.233   0.0% |
  projections:                               7.728     7.728   0.1% |
  rotate_psi_s:                              3.539     3.539   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.394    30.394   0.5% |
-------------------------------------------------------------------
Total:                                              6461.918 100.0%

Memory usage: 893.30 MiB
Date: Sat Mar 25 13:44:46 2023
