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

User:   lacmarco@node057.cluster
Date:   Mon Mar 27 05:58:48 2023
Arch:   x86_64
Pid:    515
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 173.94 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Au      Pd     Pd          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Au      Pd    PPd                
        Pd             Au             Pd       
                APd    Au       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 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 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 Au     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 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 Au     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 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)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:00:57  -145.951500
iter:   2 06:01:46  -138.083372  -1.27  -1.20
iter:   3 06:02:35  -141.476139  -1.56  -1.26
iter:   4 06:03:25  -137.330037  -1.34  -1.24
iter:   5 06:04:13  -125.759809  -0.72  -1.29
iter:   6 06:05:01  -121.264344  -1.30  -1.59
iter:   7 06:05:50  -115.434309  -1.88  -1.77
iter:   8 06:06:39  -113.668691  -2.11  -1.82
iter:   9 06:07:28  -114.288771  -2.15  -1.90
iter:  10 06:08:12  -112.957978  -2.56  -1.95
iter:  11 06:08:54  -112.497334  -2.69  -2.03
iter:  12 06:09:36  -112.429715  -3.03  -2.14
iter:  13 06:10:18  -112.369928c -3.05  -2.19
iter:  14 06:11:01  -112.338749c -3.01  -2.28
iter:  15 06:11:44  -112.221622c -3.35  -2.31
iter:  16 06:12:26  -112.191373c -3.33  -2.53
iter:  17 06:13:08  -112.245489c -3.77  -2.68
iter:  18 06:13:51  -112.170700c -4.03  -2.59
iter:  19 06:14:33  -112.156639c -4.16  -2.85
iter:  20 06:15:15  -112.156059c -4.26  -3.15
iter:  21 06:15:57  -112.156118c -5.17  -3.42
iter:  22 06:16:40  -112.155573c -5.53  -3.46
iter:  23 06:17:22  -112.155473c -5.22  -3.53
iter:  24 06:18:02  -112.158234c -5.68  -3.59
iter:  25 06:18:41  -112.155469c -5.82  -3.44
iter:  26 06:19:25  -112.155401c -6.37  -3.72
iter:  27 06:20:07  -112.155544c -6.11  -3.83
iter:  28 06:20:49  -112.155319c -6.10  -4.01c
iter:  29 06:21:32  -112.155391c -7.00  -4.22c
iter:  30 06:22:14  -112.156007c -6.65  -4.28c
iter:  31 06:22:56  -112.155335c -6.91  -3.95
iter:  32 06:23:39  -112.155297c -6.85  -4.38c
iter:  33 06:24:22  -112.155305c -7.47c -4.62c

Converged after 33 iterations.

Dipole moment: (-0.333629, -1.348812, 0.179602) |e|*Ang

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

Kinetic:       -187.535095
Potential:      +21.799889
External:        +0.000000
XC:             +57.462338
Entropy (-ST):   -2.187807
Local:           -2.788533
--------------------------
Free energy:   -113.249209
Extrapolated:  -112.155305

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39252    1.37221
  0   291     -0.38357    1.33302
  0   292     -0.36259    1.23674
  0   293     -0.33073    1.08185

  1   290     -0.37103    1.27618
  1   291     -0.35573    1.20415
  1   292     -0.32166    1.03665
  1   293     -0.31083    0.98254


Fermi level: -0.31432

No gap

Forces in eV/Ang:
  0 Pd    0.11236   -0.07247    0.38391
  1 Au    0.25446   -0.00088   -0.34152
  2 Au   -0.08987   -0.02687   -0.45795
  3 Pd    0.07646   -0.03808    0.08493
  4 Au   -0.06041    0.28308   -0.52710
  5 Pd   -0.24834   -0.18121   -0.32907
  6 Pd    0.22570    0.25329    0.18596
  7 Au   -0.08037   -0.30071    0.16226
  8 Pd   -0.12827    0.04596    0.14525
  9 Pd    0.01635    0.00168    0.11021
 10 Pd    0.02988    0.20417    0.20502
 11 Au   -0.08300   -0.08716   -0.19354
 12 Pd    0.06679    0.01252    0.13174
 13 Pd    0.21743   -0.19595    0.10158
 14 Pd   -0.32900    0.14730    0.01829
 15 Pd   -0.12321    0.20812   -0.10898
 16 Au    0.06303    0.10132   -0.28646
 17 Pd    0.26872    0.17413   -0.14852
 18 Pd    0.45559   -0.04744    0.16043
 19 Pd    0.07042    0.00679    0.17517
 20 Pd   -0.11159   -0.01929   -0.07855
 21 Pd   -0.33241    0.18895   -0.05178
 22 Au   -0.28171   -0.15197    0.59279
 23 Au    0.28124    0.32533    0.47234
 24 Pd   -0.03442    0.07305    0.16633
 25 Pd    0.08111   -0.13524    0.01137
 26 Pd   -0.05144    0.23599   -0.12499
 27 Pd   -0.03891   -0.13339   -0.30750
 28 Pd   -0.08733   -0.03951    0.21138
 29 Pd   -0.12382    0.02122    0.28463
 30 Pd    0.14991   -0.03240    0.26385
 31 Pd   -0.01035    0.01447   -0.02252
 32 Pd   -0.01885   -0.00850   -0.07603
 33 Pd   -0.27471   -0.28537   -0.04426
 34 Pd    0.25903   -0.31401    0.05061
 35 Pd    0.05129   -0.00477    0.15951
 36 Pd   -0.11625   -0.01340   -0.11591
 37 Pd    0.01767   -0.01580   -0.37023
 38 Pd   -0.07298   -0.19477   -0.49308

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290885   -0.007247   10.107405    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.099927    2.198124   10.034862    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.578413    4.027368   10.842444    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800213    1.828035   10.896733    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.273607    3.691995   11.654754    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459982    1.447354   11.674558    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.994468    3.322647   12.545286    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.169028    1.069035   12.542916    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677156    2.935546   13.360440    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896786    0.732906   13.356935    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385221    2.584998   14.185642    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.579100    0.357653   14.145786    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081160    2.199464   14.997539    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301392   -0.019595   14.994523    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.759668    1.846574   15.805420    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575079    4.050868   15.792692    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.491119    1.475607   16.594170    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306521    3.681100   16.607964    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.222624    1.094362   17.458084    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978940    3.297997   17.459558    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883992    0.730809   18.253411    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.656743    2.949844   18.256088    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.559229    0.351172   19.139770    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.410356    2.597114   19.127725    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865872    4.403729   10.085647    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672258    6.581112   10.070151    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377088    6.251866   10.875740    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.070590    5.848559   11.676715    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757998    5.491579   12.547828    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.472434    5.131283   13.374378    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.192056    4.759553   14.191525    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663112    6.596083   14.982114    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867429    4.395574   14.976762    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.354761    6.199731   15.799164    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100385    5.830498   16.627876    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.771859    5.495053   17.457992    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473192    5.127822   18.249676    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.178833    4.761213   19.043468    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.964600    6.941528   19.031183    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:25:47  -116.472379  -1.46
iter:   2 06:26:48  -128.901621  -1.60  -1.91
iter:   3 06:27:50  -113.650873  -1.98  -1.63
iter:   4 06:28:50  -112.703220  -2.89  -2.17
iter:   5 06:29:48  -112.821553  -3.01  -2.45
iter:   6 06:30:31  -112.510072  -3.40  -2.34
iter:   7 06:31:13  -112.456275  -3.54  -2.63
iter:   8 06:31:57  -112.478282c -3.59  -2.74
iter:   9 06:32:40  -112.431849c -3.91  -2.73
iter:  10 06:33:22  -112.429770c -4.64  -2.99
iter:  11 06:34:06  -112.425636c -4.77  -3.05
iter:  12 06:34:50  -112.424299c -4.47  -3.16
iter:  13 06:35:33  -112.425054c -4.96  -3.25
iter:  14 06:36:16  -112.423823c -5.27  -3.36
iter:  15 06:36:59  -112.423517c -5.31  -3.49
iter:  16 06:37:42  -112.424469c -5.37  -3.51
iter:  17 06:38:26  -112.423169c -5.68  -3.65
iter:  18 06:39:11  -112.423027c -5.92  -3.82
iter:  19 06:39:53  -112.423460c -6.01  -3.90
iter:  20 06:40:36  -112.422878c -6.24  -3.82
iter:  21 06:41:21  -112.422734c -6.59  -4.05c
iter:  22 06:42:04  -112.422945c -6.71  -4.14c
iter:  23 06:42:46  -112.422675c -6.92  -4.13c
iter:  24 06:43:30  -112.422687c -6.97  -4.31c
iter:  25 06:44:14  -112.422767c -7.15  -4.40c
iter:  26 06:44:56  -112.422676c -7.21  -4.38c
iter:  27 06:45:40  -112.422677c -7.30  -4.55c
iter:  28 06:46:22  -112.422760c -7.77c -4.74c

Converged after 28 iterations.

Dipole moment: (-0.755987, 0.094543, 0.004606) |e|*Ang

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

Kinetic:       -197.309679
Potential:      +30.161951
External:        +0.000000
XC:             +58.598329
Entropy (-ST):   -2.182609
Local:           -2.782057
--------------------------
Free energy:   -113.514065
Extrapolated:  -112.422760

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41046    1.38535
  0   291     -0.39434    1.31465
  0   292     -0.37436    1.22206
  0   293     -0.34567    1.08219

  1   290     -0.38497    1.27187
  1   291     -0.37370    1.21889
  1   292     -0.33511    1.02956
  1   293     -0.31808    0.94446


Fermi level: -0.32920

No gap

Forces in eV/Ang:
  0 Pd    0.13076   -0.01533    0.19975
  1 Au    0.17386   -0.04837   -0.00482
  2 Au   -0.00651   -0.01386   -0.15475
  3 Pd   -0.02446    0.01420    0.06738
  4 Au   -0.02249   -0.04394   -0.20175
  5 Pd   -0.04040    0.04968   -0.13921
  6 Pd   -0.11230   -0.03085    0.01658
  7 Au   -0.04430    0.20768    0.01962
  8 Pd    0.06089    0.00980    0.00009
  9 Pd   -0.06946    0.00140    0.02676
 10 Pd    0.06429    0.07514   -0.14929
 11 Au    0.07209   -0.04142   -0.02581
 12 Pd   -0.02301   -0.02346    0.01605
 13 Pd   -0.00741   -0.04351    0.09331
 14 Pd   -0.03499    0.01893    0.05017
 15 Pd   -0.12640   -0.00299    0.03424
 16 Au   -0.00856   -0.05465    0.25303
 17 Pd    0.05333   -0.06268    0.05180
 18 Pd    0.07545    0.06551    0.10033
 19 Pd    0.05439    0.00240    0.16283
 20 Pd    0.04034   -0.01874   -0.00280
 21 Pd   -0.00168   -0.03874   -0.02064
 22 Au   -0.08751    0.15051    0.07718
 23 Au    0.01584    0.00960    0.06271
 24 Pd   -0.01227    0.00034    0.10179
 25 Pd    0.04717   -0.01036    0.04551
 26 Pd   -0.12250    0.07174   -0.08992
 27 Pd   -0.12922   -0.09139   -0.08133
 28 Pd    0.08640   -0.04756    0.05132
 29 Pd   -0.03104   -0.07435   -0.09307
 30 Pd    0.03707    0.02364   -0.05476
 31 Pd   -0.03283    0.01712    0.01447
 32 Pd    0.02786   -0.00741    0.08724
 33 Pd    0.03462    0.08358    0.06678
 34 Pd    0.05276    0.08993   -0.04037
 35 Pd    0.07267   -0.02790    0.08084
 36 Pd   -0.09209   -0.07915   -0.06142
 37 Pd    0.02175   -0.01892   -0.19385
 38 Pd   -0.09037   -0.09245   -0.34319

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308560   -0.010590   10.138955    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.125680    2.192457   10.026981    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.575728    4.025174   10.814562    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798995    1.828877   10.906420    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.269687    3.692930   11.619902    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449944    1.449272   11.651252    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.986191    3.324472   12.551207    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.162134    1.086842   12.548683    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681518    2.937674   13.363563    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889025    0.733105   13.362422    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393368    2.598146   14.172603    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.585739    0.350949   14.138625    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079904    2.196992   15.002236    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305185   -0.028874   15.007595    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.748533    1.851940   15.811670    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.557680    4.054979   15.794356    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.491471    1.471396   16.617576    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318506    3.677512   16.610829    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.241196    1.100994   17.473237    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986799    3.298423   17.482324    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886311    0.728208   18.251401    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.649424    2.949369   18.252569    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.542974    0.365489   19.161484    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.418232    2.605206   19.145169    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863701    4.405334   10.101096    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679503    6.577005   10.075709    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361683    6.265299   10.862563    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.054668    5.835030   11.660629    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766215    5.485179   12.558350    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.466157    5.123057   13.369610    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199596    4.761619   14.190785    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659057    6.598393   14.983321    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870279    4.394528   14.985319    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.352917    6.203375   15.806014    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.112096    5.834270   16.624247    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781443    5.491693   17.470849    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.459947    5.118293   18.240020    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.181751    4.758666   19.012901    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.952484    6.926559   18.980545    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:47:26  -113.860005  -2.01
iter:   2 06:48:09  -121.711658  -1.91  -2.16
iter:   3 06:48:52  -113.283987  -2.32  -1.77
iter:   4 06:49:35  -112.538880  -2.94  -2.30
iter:   5 06:50:20  -112.533673  -3.59  -2.87
iter:   6 06:51:04  -112.518010c -3.85  -2.85
iter:   7 06:51:47  -112.509009c -4.38  -3.03
iter:   8 06:52:31  -112.503663c -4.43  -3.10
iter:   9 06:53:16  -112.503077c -4.88  -3.30
iter:  10 06:53:59  -112.501906c -5.06  -3.41
iter:  11 06:54:43  -112.502402c -5.19  -3.44
iter:  12 06:55:27  -112.501680c -5.42  -3.60
iter:  13 06:56:11  -112.501549c -5.83  -3.75
iter:  14 06:56:55  -112.501533c -6.02  -3.73
iter:  15 06:57:39  -112.501298c -5.91  -3.92
iter:  16 06:58:23  -112.501042c -6.13  -4.08c
iter:  17 06:59:06  -112.501384c -6.50  -4.11c
iter:  18 06:59:50  -112.501118c -6.91  -4.13c
iter:  19 07:00:34  -112.501074c -7.08  -4.30c
iter:  20 07:01:17  -112.501139c -6.99  -4.33c
iter:  21 07:02:02  -112.501081c -7.21  -4.41c
iter:  22 07:02:45  -112.501051c -7.52c -4.62c

Converged after 22 iterations.

Dipole moment: (-0.833649, 1.447318, -0.155921) |e|*Ang

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

Kinetic:       -198.027221
Potential:      +30.645844
External:        +0.000000
XC:             +58.752594
Entropy (-ST):   -2.172319
Local:           -2.786107
--------------------------
Free energy:   -113.587210
Extrapolated:  -112.501051

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41940    1.38127
  0   291     -0.39872    1.28961
  0   292     -0.38074    1.20530
  0   293     -0.35794    1.09397

  1   290     -0.39446    1.26997
  1   291     -0.38415    1.22158
  1   292     -0.34390    1.02407
  1   293     -0.32323    0.92085


Fermi level: -0.33909

No gap

Forces in eV/Ang:
  0 Pd    0.11150    0.00388    0.07984
  1 Au    0.09854   -0.05400    0.02041
  2 Au    0.01709   -0.02216   -0.07668
  3 Pd   -0.01908    0.04250    0.04785
  4 Au   -0.04643   -0.04639   -0.15074
  5 Pd    0.01168    0.04517   -0.05142
  6 Pd   -0.08281   -0.04028    0.01831
  7 Au   -0.04062    0.06164    0.04040
  8 Pd    0.03875   -0.04912   -0.02536
  9 Pd   -0.01664    0.00897    0.03415
 10 Pd   -0.02643   -0.02083   -0.01224
 11 Au    0.05075    0.04591    0.04223
 12 Pd   -0.03146    0.00157    0.03275
 13 Pd   -0.05188    0.05916   -0.00735
 14 Pd    0.06571   -0.04424   -0.00563
 15 Pd    0.02960   -0.07869    0.00459
 16 Au    0.01788    0.00852    0.06196
 17 Pd   -0.05104   -0.07652   -0.02363
 18 Pd    0.00526    0.08736    0.01885
 19 Pd    0.03262    0.01602    0.08699
 20 Pd    0.04506   -0.02341    0.04174
 21 Pd    0.06155   -0.05565    0.04708
 22 Au   -0.07093    0.08023    0.03073
 23 Au   -0.02969   -0.02102    0.00915
 24 Pd    0.01018   -0.01288    0.05617
 25 Pd   -0.01261    0.03019    0.05512
 26 Pd   -0.06365   -0.00739   -0.03387
 27 Pd   -0.05809    0.02133    0.01841
 28 Pd   -0.00678    0.02272   -0.02490
 29 Pd    0.05712   -0.01057   -0.10636
 30 Pd   -0.03352    0.01792   -0.06909
 31 Pd    0.00907    0.00053    0.03168
 32 Pd   -0.00664   -0.03462    0.07134
 33 Pd    0.07117    0.04951    0.00220
 34 Pd   -0.03830    0.05732   -0.12327
 35 Pd    0.03528   -0.01420    0.03684
 36 Pd    0.00663   -0.04158   -0.01170
 37 Pd   -0.02321    0.02431   -0.06975
 38 Pd   -0.05956   -0.03248   -0.11673

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331474   -0.011863   10.164536    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.150761    2.182846   10.023649    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.576383    4.020962   10.789684    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796725    1.834908   10.917307    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.261017    3.689703   11.581296    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445770    1.454356   11.632935    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.974211    3.322061   12.557815    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.153193    1.097705   12.558204    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687008    2.931655   13.362470    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884457    0.734498   13.370340    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392283    2.601400   14.169289    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.594190    0.354652   14.140419    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075698    2.196627   15.009963    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301248   -0.025264   15.011609    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.751002    1.848779   15.812929    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.555377    4.047105   15.794261    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.494924    1.472558   16.630328    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317739    3.667258   16.606506    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.252808    1.115215   17.482392    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994743    3.300974   17.503902    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892306    0.723779   18.255998    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.652387    2.943273   18.257807    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.524461    0.379754   19.179355    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.419504    2.608324   19.157207    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864142    4.404775   10.115870    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680766    6.578626   10.085573    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.347159    6.270974   10.852213    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.040949    5.832557   11.654943    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766668    5.486131   12.560306    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.471203    5.119294   13.355916    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198685    4.764484   14.183511    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659051    6.599329   14.988057    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869941    4.389048   14.997440    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.359596    6.208402   15.807872    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.112999    5.840147   16.605705    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.790070    5.488553   17.481939    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.455606    5.109200   18.234073    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.179433    4.761280   18.989250    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.939294    6.915067   18.942588    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:03:52  -112.815129  -2.25
iter:   2 07:04:36  -113.292264  -2.66  -2.48
iter:   3 07:05:19  -113.058534  -2.98  -2.30
iter:   4 07:06:04  -112.546759  -3.59  -2.36
iter:   5 07:06:48  -112.545005  -4.19  -3.08
iter:   6 07:07:32  -112.541368c -4.57  -3.11
iter:   7 07:08:15  -112.539981c -4.46  -3.23
iter:   8 07:09:00  -112.539370c -4.92  -3.42
iter:   9 07:09:43  -112.538749c -5.18  -3.54
iter:  10 07:10:27  -112.541364c -5.33  -3.66
iter:  11 07:11:12  -112.538801c -5.65  -3.54
iter:  12 07:11:56  -112.538935c -5.90  -3.79
iter:  13 07:12:39  -112.538855c -5.90  -3.91
iter:  14 07:13:24  -112.538714c -6.27  -4.06c
iter:  15 07:14:07  -112.538698c -6.46  -4.13c
iter:  16 07:14:51  -112.538587c -6.53  -4.14c
iter:  17 07:15:35  -112.538508c -6.84  -4.26c
iter:  18 07:16:19  -112.538794c -7.07  -4.32c
iter:  19 07:17:02  -112.538563c -7.19  -4.22c
iter:  20 07:17:47  -112.538613c -7.12  -4.46c
iter:  21 07:18:31  -112.538637c -7.49c -4.60c

Converged after 21 iterations.

Dipole moment: (-0.631966, 1.995494, -0.223404) |e|*Ang

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

Kinetic:       -198.528443
Potential:      +31.014015
External:        +0.000000
XC:             +58.821752
Entropy (-ST):   -2.161379
Local:           -2.765271
--------------------------
Free energy:   -113.619326
Extrapolated:  -112.538637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42802    1.37870
  0   291     -0.40526    1.27732
  0   292     -0.38710    1.19155
  0   293     -0.36936    1.10485

  1   290     -0.40312    1.26741
  1   291     -0.39282    1.21894
  1   292     -0.35271    1.02200
  1   293     -0.32955    0.90648


Fermi level: -0.34831

No gap

Forces in eV/Ang:
  0 Pd    0.04973    0.00281   -0.03012
  1 Au    0.01199   -0.02725    0.01735
  2 Au   -0.00982   -0.00100   -0.01637
  3 Pd    0.01732    0.02595    0.02873
  4 Au    0.01281   -0.04426   -0.07249
  5 Pd    0.02230   -0.00602    0.01022
  6 Pd   -0.04510    0.00172    0.02941
  7 Au   -0.01404    0.02583    0.03837
  8 Pd   -0.00778    0.02777   -0.03155
  9 Pd    0.00780   -0.00132    0.03913
 10 Pd   -0.02984    0.00016   -0.01948
 11 Au   -0.01413    0.03313   -0.00847
 12 Pd    0.00906    0.01980    0.02778
 13 Pd    0.00515    0.03343   -0.02961
 14 Pd    0.04747   -0.03851    0.00540
 15 Pd    0.06437   -0.01755   -0.04215
 16 Au    0.01688    0.00520    0.02675
 17 Pd   -0.04160    0.00155   -0.03425
 18 Pd   -0.01193    0.03484   -0.01402
 19 Pd    0.01770    0.02240    0.01020
 20 Pd   -0.00266   -0.01645    0.03543
 21 Pd    0.05415   -0.01916    0.05814
 22 Au   -0.00408   -0.00448    0.01867
 23 Au   -0.02909   -0.02747    0.00536
 24 Pd    0.00432   -0.00618    0.01838
 25 Pd   -0.01771    0.02020    0.04857
 26 Pd    0.01893   -0.01129    0.02621
 27 Pd   -0.03093    0.03081    0.05854
 28 Pd   -0.02971   -0.00639    0.01211
 29 Pd    0.03781    0.01302   -0.05523
 30 Pd   -0.05441   -0.02249   -0.07349
 31 Pd    0.01846   -0.05127    0.01977
 32 Pd    0.00718   -0.01690   -0.01087
 33 Pd    0.03244   -0.01711   -0.02064
 34 Pd   -0.07059   -0.01007   -0.08463
 35 Pd   -0.00337   -0.00323   -0.01893
 36 Pd    0.06155   -0.00260    0.00867
 37 Pd   -0.05386    0.04543   -0.00528
 38 Pd   -0.04774    0.01255    0.03787

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.344128   -0.012166   10.169355    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.160061    2.176955   10.024097    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.574925    4.019768   10.779501    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798384    1.839399   10.924120    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.260485    3.683820   11.560611    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446512    1.454660   11.627944    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965502    3.322185   12.563555    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.148903    1.104746   12.565600    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687470    2.934239   13.358734    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883734    0.734625   13.377454    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389219    2.603603   14.164949    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.594703    0.358750   14.138798    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075935    2.198788   15.015545    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301693   -0.021499   15.010138    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.756017    1.844009   15.814533    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561067    4.043965   15.789048    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.497795    1.473058   16.638459    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313840    3.665207   16.601568    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.255869    1.123021   17.484140    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999396    3.304333   17.511921    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893301    0.720562   18.261067    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.658743    2.939769   18.265711    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.518425    0.383378   19.187905    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.417139    2.606575   19.162414    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864513    4.404114   10.122811    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679619    6.580941   10.094187    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.345039    6.272259   10.852001    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032675    5.834405   11.659255    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.763841    5.484799   12.563482    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.476169    5.119335   13.346019    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.192587    4.762412   14.172979    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660928    6.593328   14.991571    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.871070    4.385746   14.999283    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.364572    6.207413   15.806341    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.105744    5.840200   16.591131    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.792380    5.487176   17.483197    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.460997    5.106083   18.232895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.172543    4.767209   18.980472    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.929395    6.912677   18.934225    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:19:37  -112.689814  -2.77
iter:   2 07:20:22  -114.647700  -2.76  -2.62
iter:   3 07:21:07  -112.573826  -3.14  -2.07
iter:   4 07:21:50  -112.559323  -4.02  -3.02
iter:   5 07:22:35  -112.555021c -4.80  -3.14
iter:   6 07:23:19  -112.553392c -4.91  -3.34
iter:   7 07:24:04  -112.552863c -5.00  -3.45
iter:   8 07:24:49  -112.553076c -5.38  -3.64
iter:   9 07:25:34  -112.552531c -5.66  -3.77
iter:  10 07:26:19  -112.552726c -5.85  -3.71
iter:  11 07:27:03  -112.552477c -6.05  -3.95
iter:  12 07:27:48  -112.552595c -6.39  -4.08c
iter:  13 07:28:31  -112.552379c -6.58  -4.14c
iter:  14 07:29:16  -112.552332c -6.61  -4.30c
iter:  15 07:30:00  -112.552372c -6.88  -4.45c
iter:  16 07:30:44  -112.552237c -7.30  -4.44c
iter:  17 07:31:28  -112.552284c -7.61c -4.50c

Converged after 17 iterations.

Dipole moment: (-0.571816, 1.990646, -0.224668) |e|*Ang

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

Kinetic:       -198.102373
Potential:      +30.586755
External:        +0.000000
XC:             +58.788869
Entropy (-ST):   -2.156936
Local:           -2.747068
--------------------------
Free energy:   -113.630752
Extrapolated:  -112.552284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43128    1.38155
  0   291     -0.40817    1.27872
  0   292     -0.38826    1.18461
  0   293     -0.37185    1.10434

  1   290     -0.40465    1.26240
  1   291     -0.39488    1.21637
  1   292     -0.35583    1.02460
  1   293     -0.33115    0.90154


Fermi level: -0.35091

No gap

Forces in eV/Ang:
  0 Pd    0.00747    0.00238   -0.01356
  1 Au    0.00188   -0.01138    0.01756
  2 Au    0.00758    0.01012    0.00163
  3 Pd    0.00787    0.00111    0.02726
  4 Au    0.00389   -0.02149   -0.05632
  5 Pd    0.01963   -0.01266    0.00798
  6 Pd   -0.00316   -0.00509   -0.00179
  7 Au    0.00944   -0.01959    0.00511
  8 Pd   -0.01836    0.02070   -0.02059
  9 Pd   -0.00730    0.00784    0.01448
 10 Pd   -0.02483   -0.01020   -0.00260
 11 Au   -0.01041    0.04366    0.01313
 12 Pd    0.01957    0.00975    0.03167
 13 Pd    0.00039    0.01747   -0.00239
 14 Pd    0.02638   -0.00636    0.03335
 15 Pd    0.03087   -0.01386   -0.00736
 16 Au    0.00741    0.00131   -0.01681
 17 Pd   -0.01067    0.00364   -0.01670
 18 Pd   -0.01347   -0.00570   -0.00888
 19 Pd    0.01369    0.01706   -0.01462
 20 Pd   -0.00349   -0.00288    0.00690
 21 Pd    0.02115    0.00624    0.01625
 22 Au   -0.00485   -0.01243   -0.00184
 23 Au   -0.01005   -0.00574   -0.00585
 24 Pd   -0.01137   -0.00288    0.02153
 25 Pd    0.00775    0.01282    0.05762
 26 Pd    0.01230   -0.01030    0.01478
 27 Pd    0.01907    0.03093    0.01486
 28 Pd   -0.02236    0.00705   -0.00259
 29 Pd    0.01272    0.00955   -0.04410
 30 Pd   -0.02890   -0.01064   -0.03484
 31 Pd    0.01156   -0.01898    0.01720
 32 Pd   -0.00756   -0.01136   -0.00147
 33 Pd    0.00244   -0.00619   -0.01454
 34 Pd   -0.02199   -0.02441   -0.02077
 35 Pd   -0.01626   -0.00610   -0.02833
 36 Pd    0.02368    0.00096   -0.00985
 37 Pd   -0.03873    0.01134   -0.00692
 38 Pd   -0.01645    0.00289    0.01768

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.352089   -0.012125   10.172171    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.166539    2.172187   10.026614    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.575578    4.020578   10.773340    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799895    1.841563   10.931976    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.260172    3.678029   11.540484    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449174    1.453378   11.625137    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960546    3.321155   12.565846    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.148003    1.106169   12.569736    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685477    2.938102   13.354218    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881521    0.736005   13.382904    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384700    2.603616   14.161811    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.594278    0.366907   14.140147    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078698    2.200862   15.023109    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301706   -0.017665   15.010281    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.761611    1.841407   15.820818    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566693    4.040294   15.786327    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500118    1.473135   16.641166    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311325    3.664046   16.597315    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.256304    1.126137   17.484751    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004085    3.308346   17.515018    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893720    0.718587   18.264101    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664250    2.938978   18.271099    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.513644    0.384622   19.192508    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.415087    2.605502   19.164716    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862758    4.403438   10.130352    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680936    6.583708   10.107181    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.344385    6.272089   10.852862    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.031014    5.838994   11.661931    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.760003    5.485137   12.564766    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479878    5.120060   13.334262    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186258    4.760376   14.163158    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663131    6.588496   14.995876    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870442    4.382428   15.001070    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.367197    6.206924   15.804135    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100401    5.837274   16.581467    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.791719    5.485332   17.480542    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465527    5.103993   18.230040    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.164122    4.771018   18.973254    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.921887    6.910800   18.928929    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:32:35  -112.637430  -2.92
iter:   2 07:33:19  -114.040800  -2.95  -2.72
iter:   3 07:34:04  -112.572263  -3.32  -2.15
iter:   4 07:34:48  -112.560754  -4.22  -3.12
iter:   5 07:35:31  -112.559735c -4.95  -3.32
iter:   6 07:36:16  -112.559075c -5.08  -3.44
iter:   7 07:36:59  -112.558932c -5.20  -3.59
iter:   8 07:37:43  -112.559580c -5.57  -3.76
iter:   9 07:38:27  -112.558733c -5.84  -3.79
iter:  10 07:39:12  -112.558857c -5.96  -3.80
iter:  11 07:39:55  -112.558875c -6.17  -4.08c
iter:  12 07:40:40  -112.558745c -6.54  -4.17c
iter:  13 07:41:25  -112.558787c -6.67  -4.27c
iter:  14 07:42:09  -112.558667c -6.85  -4.38c
iter:  15 07:42:53  -112.558620c -7.08  -4.54c
iter:  16 07:43:38  -112.558735c -7.36  -4.59c
iter:  17 07:44:23  -112.558621c -7.61c -4.51c

Converged after 17 iterations.

Dipole moment: (-0.667928, 1.876096, -0.212762) |e|*Ang

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

Kinetic:       -197.621622
Potential:      +30.181478
External:        +0.000000
XC:             +58.709440
Entropy (-ST):   -2.154562
Local:           -2.750636
--------------------------
Free energy:   -113.635901
Extrapolated:  -112.558621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43360    1.38416
  0   291     -0.41057    1.28192
  0   292     -0.38922    1.18100
  0   293     -0.37308    1.10199

  1   290     -0.40567    1.25925
  1   291     -0.39592    1.21319
  1   292     -0.35797    1.02679
  1   293     -0.33206    0.89760


Fermi level: -0.35261

No gap

Forces in eV/Ang:
  0 Pd   -0.00545   -0.00526   -0.01676
  1 Au   -0.00338   -0.00586   -0.00108
  2 Au   -0.00112   -0.00179    0.00448
  3 Pd    0.01368   -0.00680    0.00828
  4 Au    0.01973    0.00430   -0.02485
  5 Pd    0.00497   -0.00505    0.00595
  6 Pd   -0.00283    0.00472    0.00327
  7 Au    0.00998   -0.00419    0.01121
  8 Pd   -0.01374    0.02106    0.00861
  9 Pd    0.00336    0.01115    0.03322
 10 Pd    0.00752    0.00322   -0.01487
 11 Au   -0.01666    0.01094   -0.00086
 12 Pd    0.00868   -0.00268    0.00303
 13 Pd    0.00616   -0.00698    0.00842
 14 Pd    0.00156    0.01158    0.01418
 15 Pd   -0.00139    0.00312   -0.01812
 16 Au    0.00652   -0.00634   -0.01108
 17 Pd    0.00855   -0.00210   -0.01462
 18 Pd   -0.00503   -0.01832    0.00120
 19 Pd   -0.00309    0.00074   -0.00671
 20 Pd   -0.01412    0.00471   -0.00003
 21 Pd   -0.00130    0.01633    0.00333
 22 Au    0.00199   -0.00609   -0.01115
 23 Au    0.00271   -0.00167   -0.00399
 24 Pd   -0.00520    0.00300    0.00422
 25 Pd    0.00547   -0.00222    0.02370
 26 Pd    0.02795   -0.00057    0.01415
 27 Pd    0.00438    0.00314    0.00983
 28 Pd   -0.00653    0.00127    0.02121
 29 Pd   -0.00423    0.00631   -0.00779
 30 Pd   -0.00784    0.00104   -0.02007
 31 Pd    0.00338   -0.00730   -0.00687
 32 Pd   -0.00245    0.00097   -0.01940
 33 Pd   -0.00971   -0.00850   -0.02104
 34 Pd   -0.00082   -0.01465    0.00679
 35 Pd   -0.00799   -0.00109   -0.01913
 36 Pd   -0.01385    0.00880   -0.01103
 37 Pd   -0.01068   -0.00925    0.00438
 38 Pd   -0.00040   -0.00376    0.00528

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.143    19.143   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.875    93.875   1.5% ||
Hamiltonian:                                14.377     0.093   0.0% |
 Atomic:                                     1.816     0.780   0.0% |
  XC Correction:                             1.036     1.036   0.0% |
 Calculate atomic Hamiltonians:              8.124     8.124   0.1% |
 Communicate:                                0.296     0.296   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 3.986     3.986   0.1% |
LCAO initialization:                        67.266     0.412   0.0% |
 LCAO eigensolver:                           5.279     0.002   0.0% |
  Calculate projections:                     0.041     0.041   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.596     0.596   0.0% |
  Orbital Layouts:                           0.417     0.417   0.0% |
  Potential matrix:                          4.150     4.150   0.1% |
  Sum over cells:                            0.050     0.050   0.0% |
 LCAO to grid:                              60.313    60.313   0.9% |
 Set positions (LCAO WFS):                   1.262     0.296   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.660     0.660   0.0% |
  ST tci:                                    0.238     0.238   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.783     0.783   0.0% |
Redistribute:                                0.047     0.047   0.0% |
SCF-cycle:                                6122.627   324.718   5.1% |-|
 Davidson:                                4994.710  1015.722  16.0% |-----|
  Apply H:                                 533.971   522.331   8.2% |--|
   HMM T:                                   11.640    11.640   0.2% |
  Subspace diag:                           874.222     0.042   0.0% |
   calc_h_matrix:                          643.998   126.307   2.0% ||
    Apply H:                               517.691   506.074   8.0% |--|
     HMM T:                                 11.617    11.617   0.2% |
   diagonalize:                             20.002    20.002   0.3% |
   rotate_psi:                             210.181   210.181   3.3% ||
  calc. matrices:                         1810.967   765.462  12.1% |----|
   Apply H:                               1045.505  1022.892  16.1% |-----|
    HMM T:                                  22.612    22.612   0.4% |
  diagonalize:                             412.667   412.667   6.5% |--|
  rotate_psi:                              347.161   347.161   5.5% |-|
 Density:                                  486.252     0.008   0.0% |
  Atomic density matrices:                   2.359     2.359   0.0% |
  Mix:                                     210.771   210.771   3.3% ||
  Multipole moments:                         0.092     0.092   0.0% |
  Pseudo density:                          273.021   273.014   4.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              297.598     1.883   0.0% |
  Atomic:                                   44.682    22.622   0.4% |
   XC Correction:                           22.060    22.060   0.3% |
  Calculate atomic Hamiltonians:           163.823   163.823   2.6% ||
  Communicate:                               3.488     3.488   0.1% |
  Poisson:                                   1.060     1.060   0.0% |
  XC 3D grid:                               82.662    82.662   1.3% ||
 Orthonormalize:                            19.349     0.003   0.0% |
  calc_s_matrix:                             2.838     2.838   0.0% |
  inverse-cholesky:                          0.458     0.458   0.0% |
  projections:                              11.450    11.450   0.2% |
  rotate_psi_s:                              4.601     4.601   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      33.724    33.724   0.5% |
-------------------------------------------------------------------
Total:                                              6351.844 100.0%

Memory usage: 951.78 MiB
Date: Mon Mar 27 07:44:40 2023
