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

User:   lacmarco@node057.cluster
Date:   Mon Mar 27 02:48:48 2023
Arch:   x86_64
Pid:    97604
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -7870601.771367

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: 172.47 MiB
  Calculator: 459.91 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: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 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: 435
Number of bands in calculation: 348
Number of valence electrons: 573
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     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 Au     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 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 02:51:20  -142.736631
iter:   2 02:52:21  -136.389223  -1.26  -1.20
iter:   3 02:53:20  -139.591937  -1.56  -1.25
iter:   4 02:54:01  -131.041042  -1.43  -1.24
iter:   5 02:54:41  -123.169955  -0.72  -1.30
iter:   6 02:55:20  -118.255964  -1.26  -1.56
iter:   7 02:56:02  -112.826182  -1.85  -1.76
iter:   8 02:56:43  -111.048787  -2.12  -1.82
iter:   9 02:57:24  -110.294996  -2.18  -1.91
iter:  10 02:58:07  -110.554592  -2.26  -2.04
iter:  11 02:58:48  -109.944147  -3.11  -2.11
iter:  12 02:59:29  -109.807077  -3.26  -2.15
iter:  13 03:00:10  -109.679308c -3.11  -2.20
iter:  14 03:00:53  -109.640872c -2.95  -2.33
iter:  15 03:01:35  -109.555429c -3.54  -2.41
iter:  16 03:02:16  -109.634576c -3.68  -2.62
iter:  17 03:02:58  -109.555809c -3.94  -2.51
iter:  18 03:03:38  -109.516150c -3.99  -2.69
iter:  19 03:04:21  -109.512640c -4.09  -3.00
iter:  20 03:05:03  -109.512403c -4.93  -3.23
iter:  21 03:05:45  -109.512308c -5.06  -3.28
iter:  22 03:06:26  -109.511006c -5.19  -3.32
iter:  23 03:07:08  -109.515317c -5.07  -3.40
iter:  24 03:07:50  -109.511163c -5.72  -3.43
iter:  25 03:08:30  -109.511431c -6.24  -3.65
iter:  26 03:09:12  -109.511386c -5.97  -3.71
iter:  27 03:09:53  -109.511486c -6.14  -3.79
iter:  28 03:10:35  -109.511165c -6.21  -3.87
iter:  29 03:11:17  -109.511950c -6.58  -3.99
iter:  30 03:11:55  -109.511092c -6.61  -3.99
iter:  31 03:12:26  -109.511188c -6.75  -4.17c
iter:  32 03:12:56  -109.511120c -7.01  -4.42c
iter:  33 03:13:26  -109.511093c -7.16  -4.48c
iter:  34 03:13:56  -109.511065c -7.85c -4.59c

Converged after 34 iterations.

Dipole moment: (-1.124467, 0.207713, 0.027139) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -186.723695
Potential:      +21.405896
External:        +0.000000
XC:             +59.801161
Entropy (-ST):   -2.186307
Local:           -2.901274
--------------------------
Free energy:   -110.604219
Extrapolated:  -109.511065

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.52753    1.46245
  0   285     -0.51633    1.41730
  0   286     -0.47483    1.23257
  0   287     -0.46670    1.19378

  1   284     -0.50084    1.35132
  1   285     -0.48373    1.27421
  1   286     -0.45129    1.11866
  1   287     -0.42823    1.00391


Fermi level: -0.42745

No gap

Forces in eV/Ang:
  0 Pd    0.09933    0.05786    0.49715
  1 Au   -0.01164    0.16708   -0.08187
  2 Au    0.11423   -0.30502   -0.55823
  3 Pd    0.05613    0.11210   -0.12382
  4 Pd    0.09425   -0.08480   -0.07092
  5 Pd    0.20550   -0.05332   -0.39385
  6 Pd   -0.19678    0.16235    0.11685
  7 Pd   -0.27214    0.06429    0.20570
  8 Au   -0.13079    0.09942    0.16182
  9 Pd   -0.33365    0.09134    0.35321
 10 Pd    0.30884    0.14038    0.18280
 11 Au    0.20619   -0.12790    0.32256
 12 Pd   -0.04794   -0.00787   -0.09925
 13 Pd    0.14482   -0.03882    0.10456
 14 Pd   -0.15076    0.14385    0.09433
 15 Pd    0.02594    0.08124    0.11786
 16 Pd    0.15319    0.03957    0.21023
 17 Pd    0.08386   -0.02816    0.05065
 18 Pd   -0.11293    0.05215    0.16412
 19 Pd   -0.04061    0.13117    0.17156
 20 Au   -0.10881    0.04486    0.39632
 21 Pd    0.11161    0.01915   -0.12437
 22 Pd    0.14544   -0.02658   -0.25141
 23 Pd   -0.08455    0.03371   -0.46507
 24 Pd   -0.20667    0.00352    0.15993
 25 Au   -0.07222   -0.11872   -0.47514
 26 Au    0.32424   -0.07208   -0.60167
 27 Pd    0.04855   -0.14466   -0.27396
 28 Pd   -0.29175    0.16982    0.26835
 29 Pd    0.04363   -0.02753    0.41101
 30 Pd    0.10148   -0.18214    0.05201
 31 Pd   -0.12613   -0.04809   -0.18670
 32 Pd   -0.11463    0.10090    0.08304
 33 Pd    0.10309   -0.15117    0.03638
 34 Pd    0.12619    0.07383    0.25061
 35 Pd   -0.03721   -0.16015   -0.05210
 36 Pd    0.09786   -0.12993   -0.05207
 37 Pd   -0.25471   -0.08347   -0.62168

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289581    0.005786   10.118729    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.073317    2.214920   10.060827    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.598823    3.999553   10.832416    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798181    1.843054   10.875857    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.289074    3.655207   11.700373    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.505366    1.460142   11.668080    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952219    3.313553   12.538375    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149851    1.105535   12.547260    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.676904    2.940891   13.362096    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.861787    0.741872   13.381236    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.413117    2.578618   14.183420    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.608019    0.353579   14.197396    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069688    2.197425   14.974440    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294131   -0.003882   14.994821    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777491    1.846229   15.813024    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589994    4.038179   15.815377    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500136    1.469432   16.643839    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288035    3.660870   16.627880    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165772    1.104321   17.458453    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.967837    3.310435   17.459197    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.884270    0.737224   18.300899    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701145    2.932864   18.248829    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.601944    0.363711   19.055351    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373777    2.567952   19.033984    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.848647    4.396776   10.085007    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.656925    6.582764   10.021500    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.414657    6.221059   10.828073    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.079336    5.847432   11.680068    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.737555    5.512512   12.553525    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489179    5.126408   13.387016    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.187213    4.744578   14.170341    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.651534    6.589827   14.965695    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.857851    4.406514   14.992670    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392542    6.213150   15.807228    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.087101    5.869282   16.647877    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.763010    5.479515   17.436831    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.494602    5.116168   18.256059    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.151594    4.754446   19.018324    ( 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 03:14:45  -126.398764  -1.32
iter:   2 03:15:17  -191.011318  -0.71  -1.60
iter:   3 03:15:49  -118.460062  -1.42  -1.26
iter:   4 03:16:21  -111.194124  -1.95  -1.83
iter:   5 03:16:53  -110.109286  -2.47  -2.22
iter:   6 03:17:25  -109.976375  -3.05  -2.40
iter:   7 03:17:57  -110.026444c -3.17  -2.47
iter:   8 03:18:29  -109.837266c -3.92  -2.43
iter:   9 03:19:01  -109.804797c -3.51  -2.69
iter:  10 03:19:34  -109.796756c -3.93  -2.86
iter:  11 03:20:06  -109.791240c -4.51  -2.99
iter:  12 03:20:40  -109.789842c -4.81  -3.08
iter:  13 03:21:12  -109.813233c -4.70  -3.14
iter:  14 03:21:46  -109.788675c -4.57  -2.97
iter:  15 03:22:19  -109.788210c -5.17  -3.32
iter:  16 03:22:51  -109.787851c -5.44  -3.51
iter:  17 03:23:25  -109.787151c -5.30  -3.65
iter:  18 03:23:57  -109.787731c -5.63  -3.73
iter:  19 03:24:31  -109.787107c -6.04  -3.83
iter:  20 03:25:03  -109.787431c -6.36  -3.90
iter:  21 03:25:36  -109.786919c -6.46  -3.91
iter:  22 03:26:09  -109.787063c -6.35  -3.97
iter:  23 03:26:42  -109.786978c -6.73  -4.10c
iter:  24 03:27:15  -109.787000c -6.69  -4.16c
iter:  25 03:27:48  -109.787009c -6.85  -4.34c
iter:  26 03:28:21  -109.786994c -7.33  -4.61c
iter:  27 03:28:54  -109.787115c -7.02  -4.68c
iter:  28 03:29:35  -109.786926c -7.60c -4.57c

Converged after 28 iterations.

Dipole moment: (-1.935554, 0.213034, 0.036452) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -193.106946
Potential:      +26.737803
External:        +0.000000
XC:             +60.576077
Entropy (-ST):   -2.179435
Local:           -2.904141
--------------------------
Free energy:   -110.876643
Extrapolated:  -109.786926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.53771    1.45114
  0   285     -0.52469    1.39779
  0   286     -0.48893    1.23758
  0   287     -0.47317    1.16197

  1   284     -0.51610    1.36101
  1   285     -0.49514    1.26668
  1   286     -0.46178    1.10606
  1   287     -0.44140    1.00456


Fermi level: -0.44049

No gap

Forces in eV/Ang:
  0 Pd    0.08056    0.05702    0.26203
  1 Au    0.00720    0.05356    0.00650
  2 Au    0.07527    0.00980   -0.16897
  3 Pd   -0.03114   -0.01483    0.06537
  4 Pd   -0.07717    0.03628   -0.05180
  5 Pd   -0.04321    0.03015   -0.07006
  6 Pd   -0.05363    0.00081    0.04310
  7 Pd   -0.04280    0.01678    0.05010
  8 Au    0.08141   -0.03968   -0.06909
  9 Pd    0.00866   -0.07364   -0.07385
 10 Pd   -0.03325    0.02154    0.07614
 11 Au    0.06268    0.02626   -0.08393
 12 Pd   -0.00192    0.01377    0.10992
 13 Pd   -0.03849   -0.01212    0.12800
 14 Pd   -0.07706    0.00128    0.15785
 15 Pd    0.00642   -0.00454    0.05681
 16 Pd    0.03584   -0.01260   -0.04364
 17 Pd    0.10432   -0.02586   -0.13328
 18 Pd    0.08127    0.00199    0.11755
 19 Pd    0.01160   -0.01808    0.11441
 20 Au   -0.07476   -0.01810    0.16091
 21 Pd   -0.01744   -0.02210   -0.06257
 22 Pd    0.03645   -0.00095   -0.14255
 23 Pd   -0.04950    0.01004   -0.18689
 24 Pd   -0.05370   -0.00614    0.12960
 25 Au    0.11311   -0.06603   -0.08296
 26 Au    0.00091   -0.00296   -0.18385
 27 Pd   -0.12914   -0.05296   -0.06099
 28 Pd    0.02210    0.01209   -0.08187
 29 Pd    0.01384   -0.00030   -0.11086
 30 Pd    0.08393   -0.00038    0.04881
 31 Pd    0.00116    0.04240    0.14883
 32 Pd   -0.08855    0.01239    0.12391
 33 Pd    0.00678    0.01312    0.09765
 34 Pd    0.13662    0.08121    0.08001
 35 Pd    0.03380   -0.03549   -0.01890
 36 Pd   -0.02636    0.01863   -0.03210
 37 Pd   -0.16822   -0.05066   -0.32448

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301648    0.014073   10.161509    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.073979    2.224993   10.059976    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.610533    3.994584   10.800005    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795435    1.843479   10.881499    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281360    3.658011   11.692471    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.504147    1.462821   11.651345    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941534    3.316949   12.546124    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138987    1.108934   12.557686    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.684405    2.937959   13.356762    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.856095    0.734540   13.379192    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.415238    2.584155   14.196630    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.620024    0.354258   14.193474    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068475    2.198983   14.986139    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292268   -0.006182   15.012911    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.764817    1.849308   15.834631    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591321    4.039262   15.824856    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507717    1.468664   16.642662    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302750    3.657072   16.612282    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173618    1.105628   17.476449    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968460    3.310842   17.476952    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.872734    0.735877   18.329017    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701235    2.930496   18.238499    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.609443    0.363053   19.032464    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365885    2.569889   19.001229    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.837753    4.396081   10.104420    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.669569    6.572117   10.001506    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.421352    6.219226   10.792924    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.064211    5.837890   11.666899    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734389    5.517468   12.548759    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491791    5.125811   13.381529    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199743    4.740834   14.177486    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.649118    6.594140   14.980471    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.844479    4.410108   15.009813    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395480    6.211718   15.820149    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.106706    5.880912   16.662945    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766471    5.471836   17.433416    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493300    5.115855   18.250998    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.125438    4.746432   18.965225    ( 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 03:30:44  -115.170062  -1.85
iter:   2 03:31:31  -146.382634  -1.22  -1.84
iter:   3 03:32:17  -113.477042  -1.86  -1.46
iter:   4 03:33:02  -110.247352  -2.38  -2.04
iter:   5 03:33:50  -109.936799  -3.01  -2.48
iter:   6 03:34:36  -109.895600  -3.50  -2.72
iter:   7 03:35:23  -109.905759c -4.11  -2.90
iter:   8 03:36:08  -109.877885c -4.35  -2.83
iter:   9 03:36:54  -109.875359c -4.28  -3.04
iter:  10 03:37:41  -109.872927c -4.74  -3.18
iter:  11 03:38:26  -109.871814c -5.27  -3.29
iter:  12 03:39:12  -109.871079c -4.97  -3.38
iter:  13 03:39:58  -109.870753c -5.18  -3.58
iter:  14 03:40:45  -109.871303c -5.76  -3.49
iter:  15 03:41:32  -109.870351c -5.85  -3.72
iter:  16 03:42:18  -109.870351c -5.85  -3.75
iter:  17 03:43:05  -109.870334c -5.91  -3.91
iter:  18 03:43:51  -109.870249c -6.10  -3.99
iter:  19 03:44:38  -109.870258c -6.47  -4.14c
iter:  20 03:45:23  -109.869864c -6.54  -4.21c
iter:  21 03:46:10  -109.870288c -6.91  -4.12c
iter:  22 03:46:56  -109.870134c -7.05  -4.35c
iter:  23 03:47:43  -109.870137c -7.15  -4.53c
iter:  24 03:48:29  -109.870134c -7.21  -4.62c
iter:  25 03:49:16  -109.870143c -7.70c -4.79c

Converged after 25 iterations.

Dipole moment: (-3.359918, -0.119736, 0.078942) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -193.089200
Potential:      +26.626931
External:        +0.000000
XC:             +60.567471
Entropy (-ST):   -2.166354
Local:           -2.892167
--------------------------
Free energy:   -110.953320
Extrapolated:  -109.870143

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54740    1.45208
  0   285     -0.52979    1.37934
  0   286     -0.49884    1.23978
  0   287     -0.48100    1.15407

  1   284     -0.52710    1.36776
  1   285     -0.50222    1.25565
  1   286     -0.47016    1.10080
  1   287     -0.45142    1.00741


Fermi level: -0.44993

No gap

Forces in eV/Ang:
  0 Pd    0.07992    0.03396    0.09522
  1 Au    0.00369   -0.01390    0.05051
  2 Au    0.00294    0.01724   -0.07900
  3 Pd   -0.04005    0.00060    0.05239
  4 Pd   -0.06551    0.01573   -0.00957
  5 Pd   -0.07255    0.04847    0.00957
  6 Pd    0.01701   -0.04906    0.07056
  7 Pd    0.02786    0.01087    0.07772
  8 Au   -0.00617    0.01713    0.00184
  9 Pd    0.05528   -0.03665   -0.03263
 10 Pd   -0.04958    0.01264   -0.01760
 11 Au   -0.06247   -0.00133   -0.07059
 12 Pd    0.03855   -0.05587    0.05415
 13 Pd    0.00492   -0.00741    0.02789
 14 Pd    0.00183   -0.05593   -0.00036
 15 Pd   -0.00421   -0.01916   -0.06873
 16 Pd   -0.01863   -0.02548   -0.13268
 17 Pd    0.02627   -0.00613   -0.16148
 18 Pd    0.07860    0.01482    0.09407
 19 Pd    0.02771   -0.04896    0.09655
 20 Au   -0.01180   -0.00753    0.12616
 21 Pd   -0.04993   -0.03689    0.01010
 22 Pd   -0.02159    0.03237   -0.04232
 23 Pd   -0.02575    0.00957   -0.05494
 24 Pd    0.03612    0.00233    0.06921
 25 Au    0.06940   -0.00088   -0.02306
 26 Au   -0.01734    0.01053   -0.08760
 27 Pd   -0.11359   -0.01292    0.06876
 28 Pd    0.03268   -0.02569   -0.01441
 29 Pd    0.01531    0.04033   -0.08933
 30 Pd   -0.02221    0.07545    0.00099
 31 Pd    0.04060    0.00118    0.06138
 32 Pd    0.05858   -0.05308    0.00088
 33 Pd   -0.00225    0.03362   -0.04377
 34 Pd    0.09065    0.06689    0.00323
 35 Pd    0.04148   -0.00477    0.05043
 36 Pd   -0.07944    0.03563   -0.01917
 37 Pd   -0.08523   -0.01849   -0.08716

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.318903    0.022712   10.196601    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074623    2.228479   10.066172    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.616466    3.991784   10.770275    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789204    1.845036   10.889785    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270053    3.660334   11.687420    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495412    1.470305   11.642191    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937941    3.312816   12.560669    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136048    1.112500   12.575282    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.684623    2.940615   13.357038    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.858320    0.727596   13.377796    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.412295    2.589636   14.200867    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.617482    0.352800   14.185443    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073174    2.191194   14.997125    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294034   -0.008549   15.024681    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.758817    1.843831   15.843358    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591476    4.037771   15.819456    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509455    1.465092   16.625118    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312841    3.654488   16.583489    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186686    1.108892   17.498659    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972296    3.305296   17.499531    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.865619    0.734813   18.362288    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695203    2.924433   18.234862    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.610625    0.367287   19.015136    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358287    2.572386   18.976023    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.836792    4.396220   10.123414    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.683460    6.566813    9.985422    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.424976    6.219284   10.760441    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.042635    5.830894   11.669160    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734666    5.517427   12.548089    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495493    5.131232   13.371215    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.202105    4.748508   14.180779    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652776    6.595281   14.992591    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.847036    4.404730   15.017005    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397402    6.214399   15.818699    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.128537    5.895787   16.671715    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.773390    5.466526   17.439040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482254    5.119480   18.245759    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.100574    4.739876   18.926199    ( 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 03:50:24  -110.752319  -2.10
iter:   2 03:51:11  -119.752526  -2.00  -2.26
iter:   3 03:51:57  -110.283554  -2.48  -1.75
iter:   4 03:52:44  -109.947198  -3.16  -2.45
iter:   5 03:53:28  -109.930643  -3.86  -2.90
iter:   6 03:54:13  -109.924431c -4.27  -3.01
iter:   7 03:54:58  -109.919646c -4.38  -3.10
iter:   8 03:55:43  -109.918950c -4.64  -3.28
iter:   9 03:56:28  -109.917853c -5.11  -3.44
iter:  10 03:57:13  -109.922232c -5.04  -3.53
iter:  11 03:57:58  -109.917026c -5.27  -3.42
iter:  12 03:58:43  -109.917184c -5.59  -3.57
iter:  13 03:59:28  -109.917036c -5.95  -3.79
iter:  14 04:00:13  -109.917054c -5.91  -3.90
iter:  15 04:00:58  -109.917052c -6.14  -4.09c
iter:  16 04:01:43  -109.916893c -6.44  -4.15c
iter:  17 04:02:28  -109.917273c -6.77  -4.19c
iter:  18 04:03:13  -109.916926c -6.79  -4.13c
iter:  19 04:03:56  -109.916993c -7.11  -4.27c
iter:  20 04:04:42  -109.916972c -7.03  -4.36c
iter:  21 04:05:27  -109.916987c -7.30  -4.45c
iter:  22 04:06:12  -109.916965c -7.34  -4.54c
iter:  23 04:06:56  -109.917095c -7.42c -4.65c

Converged after 23 iterations.

Dipole moment: (-4.324149, -0.338251, 0.103474) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -193.189124
Potential:      +26.652910
External:        +0.000000
XC:             +60.571257
Entropy (-ST):   -2.149428
Local:           -2.877423
--------------------------
Free energy:   -110.991808
Extrapolated:  -109.917095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.55855    1.45621
  0   285     -0.53713    1.36736
  0   286     -0.51065    1.24774
  0   287     -0.49210    1.15886

  1   284     -0.53781    1.37031
  1   285     -0.50965    1.24303
  1   286     -0.48026    1.10070
  1   287     -0.46324    1.01592


Fermi level: -0.46005

No gap

Forces in eV/Ang:
  0 Pd    0.03190   -0.00197    0.02025
  1 Au    0.00152   -0.01365    0.07484
  2 Au   -0.03299    0.01318   -0.00200
  3 Pd   -0.01663    0.01978    0.03022
  4 Pd   -0.02414   -0.01137    0.01138
  5 Pd   -0.04252    0.02305    0.05696
  6 Pd    0.00067   -0.02574    0.04624
  7 Pd    0.02881   -0.01417    0.05520
  8 Au    0.00044    0.02917   -0.02186
  9 Pd    0.04162   -0.02209   -0.02076
 10 Pd   -0.03131   -0.01456   -0.09559
 11 Au   -0.06088    0.02869   -0.08538
 12 Pd    0.03043   -0.03210    0.02521
 13 Pd    0.01858   -0.00510   -0.02030
 14 Pd    0.02773   -0.06224   -0.01430
 15 Pd    0.00400   -0.01308   -0.04756
 16 Pd   -0.01500   -0.00228   -0.08045
 17 Pd   -0.02166    0.01683   -0.05209
 18 Pd    0.02854    0.02733    0.04409
 19 Pd    0.01339   -0.01682    0.02884
 20 Au    0.03179    0.00462    0.06140
 21 Pd   -0.02663   -0.02623    0.01528
 22 Pd   -0.03258    0.02397    0.00276
 23 Pd   -0.01727    0.01442   -0.01962
 24 Pd    0.04462    0.02602    0.03897
 25 Au    0.02068    0.02013    0.02201
 26 Au   -0.01227    0.00274   -0.03280
 27 Pd   -0.01625    0.01512    0.08510
 28 Pd    0.02001   -0.01330   -0.00120
 29 Pd   -0.01651    0.01198   -0.08313
 30 Pd   -0.00260    0.03797   -0.01622
 31 Pd    0.03240   -0.02607    0.03002
 32 Pd    0.04379   -0.04326    0.01068
 33 Pd   -0.01623    0.02028   -0.03617
 34 Pd    0.03458    0.00515   -0.02567
 35 Pd    0.01645   -0.00453    0.05564
 36 Pd   -0.05888    0.00241   -0.03675
 37 Pd   -0.02848    0.01177    0.03259

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.329573    0.025802   10.215599    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.075042    2.229387   10.078025    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615148    3.991184   10.756424    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785193    1.848755   10.896403    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263224    3.659288   11.686513    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487860    1.475533   11.644474    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.934917    3.309255   12.572252    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136955    1.111982   12.589586    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.685334    2.945410   13.353755    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.862775    0.722093   13.375506    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.408562    2.590095   14.190533    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.610589    0.356261   14.171861    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078302    2.184965   15.004601    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297417   -0.010308   15.027419    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.759075    1.834536   15.846761    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592386    4.035999   15.813153    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509355    1.463995   16.610087    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314431    3.655694   16.567337    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194499    1.113996   17.513335    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975045    3.302159   17.512062    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.866543    0.735221   18.384338    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690408    2.918977   18.234283    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.607799    0.371532   19.007332    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.352586    2.575460   18.960930    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.840690    4.399951   10.136812    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.691171    6.566540    9.980270    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.426220    6.219153   10.740920    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033386    5.829573   11.679088    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736066    5.516855   12.548090    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494470    5.134003   13.357555    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.204477    4.754521   14.180402    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657481    6.592190   15.001139    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851594    4.398133   15.023003    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396295    6.217169   15.815136    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.141833    5.901867   16.673110    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777706    5.462938   17.447709    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471378    5.120106   18.238290    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.086034    4.738623   18.912023    ( 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 04:08:04  -110.288664  -2.45
iter:   2 04:08:48  -114.681623  -2.34  -2.42
iter:   3 04:09:33  -110.022661  -2.77  -1.89
iter:   4 04:10:17  -109.948797  -3.51  -2.75
iter:   5 04:11:02  -109.942645c -4.40  -3.01
iter:   6 04:11:47  -109.938191c -4.61  -3.16
iter:   7 04:12:31  -109.937001c -4.63  -3.28
iter:   8 04:13:16  -109.938082c -5.04  -3.44
iter:   9 04:14:00  -109.936660c -5.49  -3.55
iter:  10 04:14:45  -109.936707c -5.41  -3.61
iter:  11 04:15:29  -109.936223c -5.58  -3.81
iter:  12 04:16:13  -109.936406c -6.03  -3.95
iter:  13 04:16:58  -109.935919c -6.32  -3.98
iter:  14 04:17:42  -109.936035c -6.37  -4.15c
iter:  15 04:18:26  -109.935858c -6.56  -4.26c
iter:  16 04:19:10  -109.936059c -6.93  -4.40c
iter:  17 04:19:55  -109.935843c -7.14  -4.39c
iter:  18 04:20:39  -109.935969c -7.33  -4.45c
iter:  19 04:21:24  -109.935976c -7.47c -4.59c

Converged after 19 iterations.

Dipole moment: (-4.707087, -0.396916, 0.109409) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -192.665216
Potential:      +26.177707
External:        +0.000000
XC:             +60.481324
Entropy (-ST):   -2.140559
Local:           -2.859511
--------------------------
Free energy:   -111.006256
Extrapolated:  -109.935976

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56362    1.45854
  0   285     -0.54170    1.36777
  0   286     -0.51641    1.25372
  0   287     -0.49656    1.15878

  1   284     -0.54210    1.36951
  1   285     -0.51257    1.23565
  1   286     -0.48488    1.10138
  1   287     -0.46884    1.02151


Fermi level: -0.46453

No gap

Forces in eV/Ang:
  0 Pd   -0.02241   -0.00586    0.00044
  1 Au    0.00547    0.00791    0.06438
  2 Au   -0.01106    0.00597    0.00774
  3 Pd   -0.00847    0.01279   -0.00297
  4 Pd    0.00894   -0.01093   -0.00248
  5 Pd    0.00874   -0.00867    0.01731
  6 Pd   -0.00233   -0.00534    0.01800
  7 Pd    0.02323   -0.01415    0.00749
  8 Au   -0.02701    0.02638   -0.00132
  9 Pd    0.00707    0.00710   -0.00352
 10 Pd    0.00981    0.00061   -0.05303
 11 Au   -0.02838    0.00471   -0.02459
 12 Pd    0.00299   -0.00935    0.01611
 13 Pd    0.00860    0.00197   -0.00538
 14 Pd    0.02488   -0.02346   -0.02146
 15 Pd    0.00603   -0.01832   -0.03032
 16 Pd    0.00836   -0.00316   -0.03531
 17 Pd   -0.02339    0.01136   -0.00816
 18 Pd   -0.00261    0.00987   -0.00301
 19 Pd   -0.00635    0.00766   -0.00862
 20 Au    0.00794    0.00828    0.01382
 21 Pd   -0.00276   -0.00026   -0.00347
 22 Pd   -0.00176   -0.00029   -0.00062
 23 Pd   -0.01677    0.00765   -0.01499
 24 Pd    0.00477    0.00880    0.01533
 25 Au    0.00801    0.02977    0.02210
 26 Au    0.01074   -0.01256   -0.02083
 27 Pd    0.02676    0.01143    0.03957
 28 Pd    0.00255   -0.00263    0.02355
 29 Pd    0.00144    0.00014   -0.03324
 30 Pd   -0.01668    0.01271   -0.00634
 31 Pd   -0.00083   -0.02620    0.01079
 32 Pd    0.02481   -0.02355    0.01493
 33 Pd    0.00558   -0.00362   -0.04397
 34 Pd   -0.01487   -0.01184   -0.01915
 35 Pd   -0.00652    0.00127    0.03105
 36 Pd   -0.02130   -0.01922   -0.03124
 37 Pd    0.00221    0.02567    0.04121

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.329496    0.026160   10.221554    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.075898    2.230988   10.088886    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.614037    3.991811   10.753108    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782992    1.851088   10.897789    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262426    3.657917   11.685588    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487171    1.475717   11.646486    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.933677    3.307783   12.577406    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139868    1.110228   12.593971    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.682292    2.949646   13.352674    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.864610    0.721457   13.374230    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.408943    2.590560   14.182225    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.605844    0.357569   14.165522    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079755    2.182423   15.008982    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299026   -0.010502   15.028243    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.761817    1.829609   15.845613    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593383    4.033188   15.808122    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510689    1.463195   16.601934    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312490    3.657190   16.561736    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196392    1.116328   17.516891    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974881    3.302339   17.514496    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.867132    0.736262   18.392033    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688902    2.917659   18.233279    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.607296    0.372385   19.004551    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348845    2.577152   18.954458    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.841701    4.401748   10.142519    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.694640    6.569916    9.981298    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.428003    6.217452   10.732651    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033899    5.830341   11.685845    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736762    5.516468   12.550785    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494682    5.134699   13.349845    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.203189    4.757527   14.179856    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658332    6.588426   15.005236    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.855330    4.393728   15.026907    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396944    6.217334   15.809121    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.143657    5.902300   16.671533    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778014    5.462106   17.453450    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466125    5.117888   18.232493    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.082047    4.741316   18.911979    ( 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 04:22:33  -110.090971  -3.11
iter:   2 04:23:18  -112.334727  -2.70  -2.59
iter:   3 04:24:00  -109.946646  -3.09  -2.03
iter:   4 04:24:45  -109.945879  -4.06  -3.29
iter:   5 04:25:31  -109.943126c -5.03  -3.18
iter:   6 04:26:15  -109.941695c -5.35  -3.46
iter:   7 04:27:00  -109.941142c -5.29  -3.60
iter:   8 04:27:44  -109.941453c -5.65  -3.69
iter:   9 04:28:28  -109.941281c -6.21  -3.92
iter:  10 04:29:14  -109.941353c -5.86  -4.02c
iter:  11 04:29:58  -109.941244c -6.46  -4.16c
iter:  12 04:30:43  -109.940944c -6.69  -4.27c
iter:  13 04:31:27  -109.941168c -7.09  -4.43c
iter:  14 04:32:12  -109.940975c -7.04  -4.42c
iter:  15 04:32:56  -109.941014c -7.37  -4.59c
iter:  16 04:33:40  -109.941011c -7.57c -4.68c

Converged after 16 iterations.

Dipole moment: (-4.775596, -0.428033, 0.111310) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -192.120170
Potential:      +25.709394
External:        +0.000000
XC:             +60.403232
Entropy (-ST):   -2.139057
Local:           -2.863939
--------------------------
Free energy:   -111.010539
Extrapolated:  -109.941011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56420    1.45965
  0   285     -0.54287    1.37156
  0   286     -0.51715    1.25582
  0   287     -0.49642    1.15666

  1   284     -0.54231    1.36911
  1   285     -0.51253    1.23408
  1   286     -0.48453    1.09819
  1   287     -0.46936    1.02263


Fermi level: -0.46483

No gap

Forces in eV/Ang:
  0 Pd   -0.01322   -0.01032    0.00042
  1 Au   -0.00377    0.00197    0.03195
  2 Au   -0.00121    0.00175    0.01462
  3 Pd    0.01824    0.00640    0.00114
  4 Pd    0.00575    0.00728   -0.00450
  5 Pd    0.00383   -0.00241    0.00534
  6 Pd   -0.00326    0.01217    0.02720
  7 Pd    0.01311   -0.01465    0.00331
  8 Au   -0.00775    0.00486   -0.00928
  9 Pd   -0.00719    0.00431    0.00951
 10 Pd    0.01025   -0.00130   -0.01982
 11 Au    0.00175    0.00479   -0.01195
 12 Pd   -0.00225   -0.00023    0.00531
 13 Pd   -0.00051   -0.00325    0.00008
 14 Pd    0.00290   -0.01363    0.00095
 15 Pd    0.00585   -0.00669   -0.01565
 16 Pd    0.00799   -0.00377   -0.01134
 17 Pd   -0.00629    0.00710    0.01374
 18 Pd   -0.00609   -0.00225   -0.00820
 19 Pd   -0.01230    0.00342   -0.01134
 20 Au    0.00158    0.00494   -0.01382
 21 Pd   -0.00482   -0.00615   -0.01580
 22 Pd   -0.00221   -0.00776   -0.01836
 23 Pd   -0.00620    0.00427   -0.01183
 24 Pd    0.00259    0.01956    0.01213
 25 Au   -0.01580    0.00874    0.02086
 26 Au    0.02496   -0.01054   -0.00850
 27 Pd    0.01869    0.00538    0.01829
 28 Pd    0.00156    0.00528    0.01705
 29 Pd   -0.00117   -0.00230   -0.01664
 30 Pd    0.00418   -0.00414   -0.00486
 31 Pd    0.00094   -0.01110    0.00650
 32 Pd   -0.00740   -0.00206    0.01409
 33 Pd   -0.00387    0.00047   -0.01333
 34 Pd   -0.01925   -0.01371   -0.01038
 35 Pd   -0.01238    0.00885    0.00852
 36 Pd    0.00741   -0.00375   -0.02859
 37 Pd   -0.00153    0.01668    0.01337

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.557    17.557   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     87.134    87.134   1.4% ||
Hamiltonian:                                13.593     0.090   0.0% |
 Atomic:                                     1.794     0.684   0.0% |
  XC Correction:                             1.110     1.110   0.0% |
 Calculate atomic Hamiltonians:              7.466     7.466   0.1% |
 Communicate:                                0.041     0.041   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 4.141     4.141   0.1% |
LCAO initialization:                        95.466     0.692   0.0% |
 LCAO eigensolver:                           6.867     0.003   0.0% |
  Calculate projections:                     0.034     0.034   0.0% |
  DenseAtomicCorrection:                     0.052     0.052   0.0% |
  Distribute overlap matrix:                 0.018     0.018   0.0% |
  Orbital Layouts:                           0.687     0.687   0.0% |
  Potential matrix:                          5.949     5.949   0.1% |
  Sum over cells:                            0.123     0.123   0.0% |
 LCAO to grid:                              85.927    85.927   1.4% ||
 Set positions (LCAO WFS):                   1.980     0.429   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.066     1.066   0.0% |
  ST tci:                                    0.423     0.423   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.621     0.621   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                6059.101   246.376   3.9% |-|
 Davidson:                                5022.695   963.737  15.3% |-----|
  Apply H:                                 528.815   516.272   8.2% |--|
   HMM T:                                   12.543    12.543   0.2% |
  Subspace diag:                           863.467     0.040   0.0% |
   calc_h_matrix:                          637.129   124.261   2.0% ||
    Apply H:                               512.868   500.074   7.9% |--|
     HMM T:                                 12.794    12.794   0.2% |
   diagonalize:                             18.853    18.853   0.3% |
   rotate_psi:                             207.445   207.445   3.3% ||
  calc. matrices:                         1823.824   774.678  12.3% |----|
   Apply H:                               1049.146  1024.102  16.2% |-----|
    HMM T:                                  25.044    25.044   0.4% |
  diagonalize:                             452.662   452.662   7.2% |--|
  rotate_psi:                              390.190   390.190   6.2% |-|
 Density:                                  477.841     0.009   0.0% |
  Atomic density matrices:                   1.637     1.637   0.0% |
  Mix:                                     196.953   196.953   3.1% ||
  Multipole moments:                         0.133     0.133   0.0% |
  Pseudo density:                          279.109   279.101   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              292.758     2.018   0.0% |
  Atomic:                                   50.164    26.837   0.4% |
   XC Correction:                           23.328    23.328   0.4% |
  Calculate atomic Hamiltonians:           151.855   151.855   2.4% ||
  Communicate:                               0.150     0.150   0.0% |
  Poisson:                                   1.166     1.166   0.0% |
  XC 3D grid:                               87.404    87.404   1.4% ||
 Orthonormalize:                            19.430     0.003   0.0% |
  calc_s_matrix:                             2.730     2.730   0.0% |
  inverse-cholesky:                          0.455     0.455   0.0% |
  projections:                              11.028    11.028   0.2% |
  rotate_psi_s:                              5.214     5.214   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.066    34.066   0.5% |
-------------------------------------------------------------------
Total:                                              6307.574 100.0%

Memory usage: 896.41 MiB
Date: Mon Mar 27 04:33:56 2023
