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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 04:32:16 2023
Arch:   x86_64
Pid:    83418
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 173.96 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 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 Au     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 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 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 Au     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:34:29  -144.691140
iter:   2 04:35:09  -137.946090  -1.28  -1.20
iter:   3 04:35:50  -143.334972  -1.52  -1.25
iter:   4 04:36:30  -131.440183  -1.46  -1.23
iter:   5 04:37:10  -123.878436  -0.67  -1.31
iter:   6 04:37:51  -119.015606  -1.48  -1.62
iter:   7 04:38:31  -114.800384  -1.98  -1.77
iter:   8 04:39:07  -112.863175  -1.99  -1.82
iter:   9 04:39:44  -113.125934  -2.32  -1.94
iter:  10 04:40:23  -112.061251  -2.44  -2.00
iter:  11 04:41:00  -112.013064  -3.09  -2.14
iter:  12 04:41:36  -111.831355c -2.91  -2.16
iter:  13 04:42:15  -111.712971  -3.37  -2.24
iter:  14 04:42:54  -111.623253c -2.88  -2.33
iter:  15 04:43:30  -111.587901c -3.48  -2.45
iter:  16 04:44:05  -111.578315c -3.80  -2.60
iter:  17 04:44:42  -111.551768c -3.84  -2.63
iter:  18 04:45:21  -111.559074c -3.95  -2.78
iter:  19 04:45:57  -111.545646c -4.31  -2.83
iter:  20 04:46:33  -111.545150c -4.61  -2.93
iter:  21 04:47:11  -111.544272c -4.86  -3.00
iter:  22 04:47:48  -111.552818c -4.54  -3.08
iter:  23 04:48:22  -111.542429c -4.58  -3.06
iter:  24 04:48:58  -111.541824c -5.52  -3.35
iter:  25 04:49:36  -111.541303c -5.08  -3.48
iter:  26 04:50:14  -111.541033c -5.81  -3.82
iter:  27 04:50:49  -111.541396c -6.10  -3.95
iter:  28 04:51:26  -111.540804c -6.29  -3.98
iter:  29 04:52:03  -111.541268c -6.54  -4.09c
iter:  30 04:52:40  -111.540972c -6.69  -4.13c
iter:  31 04:53:18  -111.541055c -7.28  -4.31c
iter:  32 04:53:58  -111.541164c -7.20  -4.43c
iter:  33 04:54:39  -111.541215c -7.81c -4.57c

Converged after 33 iterations.

Dipole moment: (-2.239639, -1.527458, 0.081509) |e|*Ang

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

Kinetic:       -183.342752
Potential:      +22.483355
External:        +0.000000
XC:             +52.938875
Entropy (-ST):   -2.080909
Local:           -2.580239
--------------------------
Free energy:   -112.581670
Extrapolated:  -111.541215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40052    1.44897
  0   288     -0.39085    1.40952
  0   289     -0.36813    1.31082
  0   290     -0.36250    1.28517

  1   287     -0.38095    1.36750
  1   288     -0.35666    1.25810
  1   289     -0.34231    1.19003
  1   290     -0.30694    1.01549


Fermi level: -0.30384

No gap

Forces in eV/Ang:
  0 Pd    0.19140    0.00023    0.46412
  1 Pd    0.18070    0.05002    0.33598
  2 Au    0.11909   -0.05370   -0.39747
  3 Pd   -0.09144   -0.01531    0.10310
  4 Pd    0.02468    0.12901   -0.25242
  5 Pd   -0.14515   -0.11394   -0.23241
  6 Pd    0.03695    0.19590   -0.19967
  7 Au   -0.15005   -0.06425   -0.33942
  8 Pd    0.05156   -0.04889    0.03078
  9 Pd    0.25586   -0.14473   -0.17943
 10 Pd   -0.24254    0.09238    0.11217
 11 Pd    0.08694   -0.09753   -0.09023
 12 Au   -0.10318    0.19297   -0.12556
 13 Pd   -0.21084   -0.21535   -0.16738
 14 Au    0.31615    0.12200   -0.15514
 15 Pd    0.06228    0.15469   -0.08176
 16 Pd   -0.11881    0.10926   -0.31399
 17 Pd   -0.13481    0.15142   -0.06242
 18 Au    0.31987    0.22976    0.28631
 19 Pd    0.12505    0.21298    0.41516
 20 Au    0.12742   -0.05901    0.70951
 21 Pd    0.00110    0.15057    0.00695
 22 Pd   -0.25025   -0.01403    0.07583
 23 Au   -0.10360    0.40727    0.38772
 24 Pd   -0.14601    0.00634    0.22209
 25 Pd   -0.00583    0.04194   -0.01672
 26 Pd    0.05536    0.16227    0.06512
 27 Pd   -0.22879   -0.23270   -0.25199
 28 Pd   -0.09153   -0.09181    0.19270
 29 Pd    0.10525    0.04593    0.18865
 30 Pd   -0.08317    0.17677   -0.20162
 31 Pd    0.01344   -0.49117   -0.27794
 32 Pd    0.14605    0.19778   -0.26429
 33 Pd    0.00662   -0.25960   -0.17812
 34 Au   -0.16055   -0.37607   -0.13315
 35 Pd    0.27174   -0.31931    0.31287
 36 Pd   -0.03136   -0.06473   -0.10631
 37 Pd   -0.12460   -0.01837   -0.19599
 38 Au   -0.08098   -0.15125    0.28276

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298789    0.000023   10.115426    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092552    2.203214   10.102612    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.599309    4.024685   10.848492    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783424    1.830313   10.898550    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282117    3.676587   11.682222    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470301    1.454081   11.684223    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975593    3.316908   12.506723    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.162060    1.092681   12.492747    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695139    2.926060   13.348993    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920737    0.718264   13.327972    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.357979    2.573819   14.176357    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596094    0.356616   14.156117    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.064164    2.217509   14.971809    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.258565   -0.021535   14.967627    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.824183    1.844043   15.788077    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593627    4.045524   15.795414    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.472936    1.476401   16.591417    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.266168    3.678828   16.616573    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.209052    1.122082   17.470672    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984403    3.318616   17.483557    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.907894    0.726837   18.332217    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690094    2.946006   18.261961    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562375    0.364966   19.088075    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.371872    2.605308   19.119264    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854713    4.397058   10.091223    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663564    6.598830   10.067342    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.387768    6.244495   10.894751    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.051603    5.838629   11.682266    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757578    5.486349   12.545960    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495341    5.133754   13.364779    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.168748    4.780470   14.144978    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665491    6.545519   14.956572    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883920    4.416202   14.957936    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382894    6.202308   15.785779    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.058427    5.824292   16.609501    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793904    5.463599   17.473328    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481680    5.122688   18.250635    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.164605    4.760956   19.060893    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.963799    6.945880   19.108768    ( 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 04:55:51  -124.661659  -1.36
iter:   2 04:56:34  -181.963525  -0.85  -1.66
iter:   3 04:57:13  -119.846323  -1.57  -1.29
iter:   4 04:57:54  -113.139607  -2.02  -1.85
iter:   5 04:58:34  -112.096994  -2.47  -2.18
iter:   6 04:59:15  -112.120497  -2.95  -2.39
iter:   7 04:59:57  -111.873792c -3.48  -2.37
iter:   8 05:00:36  -111.820910  -3.71  -2.62
iter:   9 05:01:28  -111.805508c -3.59  -2.78
iter:  10 05:02:20  -111.802024c -4.28  -2.95
iter:  11 05:03:02  -111.800256c -4.83  -3.00
iter:  12 05:03:43  -111.801896c -4.55  -3.06
iter:  13 05:04:25  -111.802580c -4.74  -3.05
iter:  14 05:05:06  -111.795976c -4.82  -3.17
iter:  15 05:05:48  -111.795264c -5.39  -3.37
iter:  16 05:06:28  -111.794974c -5.46  -3.49
iter:  17 05:07:10  -111.795056c -5.32  -3.59
iter:  18 05:07:51  -111.794387c -5.74  -3.72
iter:  19 05:08:31  -111.795894c -5.81  -3.78
iter:  20 05:09:12  -111.794606c -6.31  -3.73
iter:  21 05:09:54  -111.794623c -6.47  -4.01c
iter:  22 05:10:36  -111.794708c -6.42  -4.13c
iter:  23 05:11:16  -111.794676c -6.87  -4.23c
iter:  24 05:11:57  -111.794596c -7.05  -4.29c
iter:  25 05:12:39  -111.794890c -7.22  -4.33c
iter:  26 05:13:19  -111.794631c -7.29  -4.22c
iter:  27 05:13:59  -111.794691c -7.34  -4.50c
iter:  28 05:14:41  -111.794718c -7.64c -4.70c

Converged after 28 iterations.

Dipole moment: (-2.346051, -0.787948, -0.010390) |e|*Ang

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

Kinetic:       -191.952980
Potential:      +29.834005
External:        +0.000000
XC:             +53.957605
Entropy (-ST):   -2.081146
Local:           -2.592775
--------------------------
Free energy:   -112.835291
Extrapolated:  -111.794718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41440    1.46643
  0   288     -0.40098    1.41231
  0   289     -0.37856    1.31516
  0   290     -0.36590    1.25711

  1   287     -0.38798    1.35695
  1   288     -0.36318    1.24432
  1   289     -0.35037    1.18325
  1   290     -0.31744    1.02066


Fermi level: -0.31330

No gap

Forces in eV/Ang:
  0 Pd    0.08820   -0.05183    0.14123
  1 Pd    0.13085    0.05729    0.11139
  2 Au    0.04864    0.01549   -0.16623
  3 Pd    0.00864    0.03804    0.03273
  4 Pd   -0.09380    0.01140   -0.13649
  5 Pd   -0.09283    0.02177   -0.13811
  6 Pd   -0.03322   -0.00989    0.05459
  7 Au   -0.07004    0.05575    0.20272
  8 Pd    0.07882    0.02544   -0.15037
  9 Pd   -0.03378   -0.01197   -0.00721
 10 Pd   -0.01471   -0.00292   -0.11208
 11 Pd    0.06083   -0.02095   -0.11789
 12 Au    0.05203   -0.03589   -0.04194
 13 Pd   -0.01505    0.08230   -0.02754
 14 Au   -0.20427   -0.05514    0.10479
 15 Pd   -0.01197    0.03778   -0.00527
 16 Pd    0.14985   -0.04254    0.08953
 17 Pd   -0.06333   -0.13539   -0.00572
 18 Au    0.05918   -0.04015    0.15498
 19 Pd    0.16559   -0.02572    0.15883
 20 Au    0.03420    0.02792    0.18761
 21 Pd    0.02652   -0.02956    0.02069
 22 Pd    0.04468    0.04659   -0.05065
 23 Au   -0.09491   -0.00440    0.16742
 24 Pd   -0.00077    0.02419    0.11129
 25 Pd    0.05988   -0.07534    0.01850
 26 Pd   -0.01951    0.01639   -0.02399
 27 Pd   -0.14781   -0.09104   -0.17099
 28 Pd    0.04515   -0.00871   -0.10237
 29 Pd    0.02283   -0.07371   -0.14664
 30 Pd   -0.02850   -0.04155   -0.19113
 31 Pd    0.00785    0.13939    0.04675
 32 Pd   -0.02565   -0.04527   -0.00110
 33 Pd   -0.07402    0.09718   -0.01240
 34 Au    0.15802    0.14407   -0.00174
 35 Pd    0.01879    0.00738    0.14619
 36 Pd   -0.00352   -0.00965   -0.02639
 37 Pd   -0.08711    0.03709   -0.07458
 38 Au   -0.14006   -0.07218   -0.03334

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312307   -0.005599   10.140319    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110480    2.210464   10.121626    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.607042    4.025260   10.822258    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782479    1.834127   10.904227    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272443    3.680482   11.662204    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457233    1.454098   11.664441    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972748    3.319869   12.508537    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151366    1.097410   12.507765    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704759    2.927816   13.333301    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.922340    0.713983   13.323493    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.351386    2.575405   14.166499    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604489    0.352333   14.141459    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.067687    2.217588   14.964669    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252588   -0.017036   14.961190    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.808518    1.840570   15.796259    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593611    4.052812   15.793158    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486757    1.474032   16.594669    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.256515    3.667248   16.614667    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.222066    1.122456   17.493396    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004957    3.320210   17.509353    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.914232    0.728652   18.367200    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692996    2.945898   18.264350    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562071    0.369736   19.084138    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.359435    2.613220   19.145426    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.851622    4.399816   10.107879    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669945    6.591515   10.069006    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.386791    6.249616   10.893488    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.030843    5.823952   11.658511    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.760595    5.483512   12.538815    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499988    5.126697   13.352745    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163942    4.779600   14.120074    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666620    6.550536   14.955922    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.884144    4.415361   14.952373    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374994    6.207511   15.780764    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.072276    5.832187   16.606569    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.801542    5.457823   17.495644    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480652    5.120308   18.245580    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.152582    4.764604   19.048758    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.946925    6.934929   19.110973    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:15:44  -115.794703  -1.98
iter:   2 05:16:21  -141.174292  -1.35  -1.91
iter:   3 05:16:57  -114.926871  -1.98  -1.51
iter:   4 05:17:33  -112.223416  -2.46  -2.09
iter:   5 05:18:09  -111.931543  -3.12  -2.49
iter:   6 05:18:45  -111.956892  -3.60  -2.74
iter:   7 05:19:21  -111.882829c -4.18  -2.72
iter:   8 05:19:57  -111.876739c -4.23  -3.02
iter:   9 05:20:32  -111.872159c -4.53  -3.11
iter:  10 05:21:08  -111.871113c -4.99  -3.27
iter:  11 05:21:46  -111.870184c -5.39  -3.35
iter:  12 05:22:23  -111.869194c -5.27  -3.47
iter:  13 05:22:59  -111.873099c -5.30  -3.61
iter:  14 05:23:36  -111.869258c -5.61  -3.49
iter:  15 05:24:13  -111.869125c -6.01  -3.63
iter:  16 05:24:47  -111.869175c -5.94  -3.83
iter:  17 05:25:22  -111.869135c -6.42  -4.03c
iter:  18 05:25:59  -111.869169c -6.27  -4.11c
iter:  19 05:26:36  -111.869000c -6.42  -4.16c
iter:  20 05:27:10  -111.869012c -7.07  -4.36c
iter:  21 05:27:45  -111.868905c -7.08  -4.41c
iter:  22 05:28:20  -111.869113c -7.22  -4.43c
iter:  23 05:28:55  -111.869008c -7.26  -4.52c
iter:  24 05:29:30  -111.869028c -7.69c -4.86c

Converged after 24 iterations.

Dipole moment: (-2.612739, -0.194087, -0.082643) |e|*Ang

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

Kinetic:       -194.504990
Potential:      +31.908672
External:        +0.000000
XC:             +54.348744
Entropy (-ST):   -2.073742
Local:           -2.584584
--------------------------
Free energy:   -112.905899
Extrapolated:  -111.869028

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42215    1.46955
  0   288     -0.40719    1.40921
  0   289     -0.38824    1.32740
  0   290     -0.37204    1.25330

  1   287     -0.39616    1.36229
  1   288     -0.36676    1.22842
  1   289     -0.35676    1.18053
  1   290     -0.32280    1.01274


Fermi level: -0.32026

No gap

Forces in eV/Ang:
  0 Pd    0.07523   -0.01918    0.04297
  1 Pd    0.05668   -0.00187    0.06491
  2 Au    0.01122    0.00155   -0.13818
  3 Pd    0.02274    0.03164   -0.00863
  4 Pd   -0.07187   -0.07224   -0.12237
  5 Pd   -0.00921    0.02708   -0.11230
  6 Pd   -0.01865   -0.02859    0.09967
  7 Au   -0.04538    0.01928    0.11202
  8 Pd    0.00706    0.00733   -0.03539
  9 Pd   -0.03306    0.02229    0.03483
 10 Pd    0.00604   -0.00254   -0.06953
 11 Pd   -0.01929    0.06411   -0.01530
 12 Au   -0.01064    0.00275    0.10605
 13 Pd    0.02997    0.02822    0.00558
 14 Au   -0.01642   -0.02207    0.03442
 15 Pd   -0.05829   -0.04803   -0.03285
 16 Pd    0.03486   -0.01083    0.04734
 17 Pd    0.07357   -0.05648   -0.02427
 18 Au    0.05483    0.02134    0.08340
 19 Pd    0.02108   -0.01061    0.05611
 20 Au   -0.01513    0.02133    0.10221
 21 Pd    0.05736   -0.04914    0.00977
 22 Pd    0.05919    0.02109   -0.04453
 23 Au   -0.03699   -0.04583    0.09460
 24 Pd    0.04715    0.00284    0.02475
 25 Pd    0.03177   -0.01313    0.02312
 26 Pd   -0.05057   -0.00652   -0.08364
 27 Pd   -0.04794   -0.01107   -0.08680
 28 Pd    0.02552    0.02178   -0.05230
 29 Pd   -0.03598   -0.01848   -0.11013
 30 Pd   -0.00475   -0.03904   -0.00479
 31 Pd   -0.03720    0.10068    0.07343
 32 Pd   -0.01312   -0.02611    0.03498
 33 Pd    0.02912    0.06471   -0.01337
 34 Au    0.04692   -0.00858   -0.07508
 35 Pd   -0.00413    0.06318    0.06791
 36 Pd    0.02065    0.00003    0.00058
 37 Pd   -0.07767    0.00115   -0.06563
 38 Au   -0.09847   -0.02896   -0.00730

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.332794   -0.011098   10.163909    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129661    2.213872   10.144641    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.613695    4.025052   10.783435    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784594    1.840699   10.906564    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256954    3.672025   11.630483    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448315    1.457034   11.634725    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968988    3.319016   12.522956    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.137483    1.101710   12.527942    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710646    2.929113   13.321306    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920968    0.713920   13.324939    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.346416    2.576869   14.152461    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606021    0.359711   14.131596    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.066088    2.220595   14.977320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252199   -0.013351   14.957194    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.803366    1.837099   15.803299    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584905    4.050074   15.785775    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496724    1.472696   16.599658    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.262684    3.655125   16.609085    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.240691    1.129104   17.520343    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.018708    3.321938   17.534829    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.916105    0.732128   18.407928    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703596    2.939804   18.267044    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568328    0.375006   19.076201    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.346794    2.614408   19.176979    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856101    4.401525   10.121854    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677746    6.586834   10.073262    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378849    6.252838   10.880157    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011265    5.812906   11.631023    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.764836    5.484668   12.529787    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497454    5.121305   13.332162    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160050    4.775174   14.106144    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661202    6.562656   14.963994    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.884009    4.413333   14.952274    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.376499    6.216870   15.774135    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.083677    5.829197   16.591337    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.807648    5.461519   17.520239    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483178    5.118460   18.242151    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.133202    4.766091   19.030363    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.922674    6.923601   19.114412    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:30:26  -114.801504  -1.97
iter:   2 05:31:03  -133.771218  -1.48  -1.98
iter:   3 05:31:38  -114.151316  -2.05  -1.59
iter:   4 05:32:15  -112.177420  -2.60  -2.13
iter:   5 05:32:50  -111.968066  -3.27  -2.57
iter:   6 05:33:25  -111.985968c -3.82  -2.80
iter:   7 05:34:01  -111.928899c -4.17  -2.77
iter:   8 05:34:37  -111.920887c -4.21  -3.04
iter:   9 05:35:14  -111.918580c -4.59  -3.17
iter:  10 05:35:50  -111.917092c -5.06  -3.29
iter:  11 05:36:28  -111.917811c -5.44  -3.38
iter:  12 05:37:03  -111.915607c -5.19  -3.42
iter:  13 05:37:37  -111.916969c -5.44  -3.63
iter:  14 05:38:13  -111.915580c -5.80  -3.73
iter:  15 05:38:50  -111.915457c -6.12  -3.68
iter:  16 05:39:25  -111.915418c -5.89  -3.86
iter:  17 05:40:00  -111.915519c -6.49  -4.06c
iter:  18 05:40:37  -111.915372c -6.58  -4.15c
iter:  19 05:41:14  -111.915693c -6.39  -4.19c
iter:  20 05:41:49  -111.915321c -6.79  -4.18c
iter:  21 05:42:25  -111.915465c -7.15  -4.32c
iter:  22 05:43:02  -111.915448c -7.50c -4.48c

Converged after 22 iterations.

Dipole moment: (-2.289744, 0.521529, -0.166834) |e|*Ang

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

Kinetic:       -196.603757
Potential:      +33.525235
External:        +0.000000
XC:             +54.766838
Entropy (-ST):   -2.062564
Local:           -2.572482
--------------------------
Free energy:   -112.946730
Extrapolated:  -111.915448

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43176    1.47104
  0   288     -0.41675    1.41061
  0   289     -0.39885    1.33356
  0   290     -0.38008    1.24773

  1   287     -0.40682    1.36850
  1   288     -0.37234    1.21106
  1   289     -0.36482    1.17488
  1   290     -0.33139    1.00954


Fermi level: -0.32948

No gap

Forces in eV/Ang:
  0 Pd    0.05083    0.01785   -0.05854
  1 Pd   -0.01086   -0.04061    0.02496
  2 Au   -0.02641   -0.02004   -0.07407
  3 Pd    0.02051    0.01090   -0.01506
  4 Pd    0.00730   -0.05608   -0.04966
  5 Pd    0.03370   -0.01269   -0.04915
  6 Pd   -0.01922   -0.01000    0.07309
  7 Au    0.01560    0.00038    0.01939
  8 Pd   -0.04031    0.01255   -0.00671
  9 Pd   -0.03574    0.04578    0.04613
 10 Pd    0.00703    0.01630   -0.00668
 11 Pd   -0.02455    0.02566   -0.01335
 12 Au   -0.00263   -0.00397    0.10747
 13 Pd    0.01157   -0.02280    0.02569
 14 Au    0.03098    0.00336    0.02271
 15 Pd    0.00779   -0.00396   -0.01574
 16 Pd    0.02921    0.01896    0.01073
 17 Pd    0.00253    0.01349    0.00838
 18 Au   -0.05351    0.01338    0.06751
 19 Pd   -0.00291    0.01805   -0.00335
 20 Au    0.01200    0.01696    0.01540
 21 Pd    0.02656   -0.01476   -0.00955
 22 Pd    0.02335   -0.02632   -0.03876
 23 Au    0.03050   -0.03915   -0.00094
 24 Pd    0.04143   -0.03049   -0.02586
 25 Pd    0.00460    0.06124    0.02264
 26 Pd   -0.02263   -0.00005   -0.06366
 27 Pd   -0.01652    0.01037    0.04518
 28 Pd   -0.00449    0.01800    0.02478
 29 Pd   -0.03175    0.04075   -0.03406
 30 Pd   -0.03008    0.00428   -0.00155
 31 Pd   -0.01045    0.00247    0.06741
 32 Pd    0.02600   -0.00734    0.03539
 33 Pd    0.00795   -0.02719   -0.00639
 34 Au    0.01397   -0.01975   -0.02561
 35 Pd   -0.02393    0.04274   -0.00169
 36 Pd    0.02322   -0.01421   -0.03822
 37 Pd   -0.03634   -0.02647   -0.03430
 38 Au   -0.03992   -0.01356   -0.01729

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.345380   -0.010745   10.165145    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.134824    2.210506   10.155367    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.612886    4.022519   10.762282    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787395    1.843917   10.906031    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253436    3.663938   11.614837    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448799    1.455918   11.619588    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965429    3.318169   12.535148    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.135046    1.103247   12.536298    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708152    2.931176   13.315823    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916609    0.718960   13.330264    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.345174    2.579523   14.147499    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604514    0.363704   14.125749    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.065878    2.220845   14.992259    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252546   -0.015019   14.958585    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.804221    1.836427   15.808635    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584226    4.050224   15.781940    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504313    1.474570   16.602230    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.262697    3.652869   16.608721    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.239736    1.132336   17.537732    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.024152    3.324959   17.543513    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.919019    0.735177   18.423555    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709465    2.936840   18.266721    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572274    0.373400   19.069218    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.346266    2.611163   19.187194    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861657    4.398413   10.123941    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680791    6.592623   10.077194    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.374326    6.254341   10.869349    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.002109    5.809716   11.627662    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.765472    5.486685   12.530250    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493702    5.124402   13.322190    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.154710    4.774856   14.099404    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658992    6.565704   14.973799    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.887418    4.412036   14.955713    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.376647    6.215830   15.771151    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.089591    5.826978   16.584571    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.807150    5.466558   17.528371    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486437    5.115900   18.235818    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.122938    4.763555   19.020479    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.910323    6.917937   19.113443    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:43:56  -112.210082  -2.67
iter:   2 05:44:31  -113.435173  -2.65  -2.47
iter:   3 05:45:08  -112.232854  -2.95  -2.17
iter:   4 05:45:43  -111.950878  -3.69  -2.49
iter:   5 05:46:19  -111.935407  -4.41  -3.11
iter:   6 05:46:55  -111.931969c -4.69  -3.29
iter:   7 05:47:31  -111.930762c -4.99  -3.44
iter:   8 05:48:07  -111.930326c -5.39  -3.55
iter:   9 05:48:42  -111.931203c -5.59  -3.65
iter:  10 05:49:19  -111.930282c -5.77  -3.76
iter:  11 05:49:55  -111.930423c -5.75  -3.60
iter:  12 05:50:31  -111.930369c -6.35  -3.99
iter:  13 05:51:07  -111.930318c -6.50  -4.07c
iter:  14 05:51:44  -111.930147c -6.40  -4.13c
iter:  15 05:52:19  -111.930085c -6.80  -4.35c
iter:  16 05:52:55  -111.930112c -7.08  -4.45c
iter:  17 05:53:32  -111.929923c -7.27  -4.48c
iter:  18 05:54:07  -111.930079c -7.39  -4.39c
iter:  19 05:54:43  -111.930068c -7.51c -4.60c

Converged after 19 iterations.

Dipole moment: (-1.824773, 0.909967, -0.210321) |e|*Ang

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

Kinetic:       -197.674191
Potential:      +34.409625
External:        +0.000000
XC:             +54.933678
Entropy (-ST):   -2.057256
Local:           -2.570552
--------------------------
Free energy:   -112.958696
Extrapolated:  -111.930068

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43511    1.46808
  0   288     -0.42147    1.41315
  0   289     -0.40309    1.33416
  0   290     -0.38421    1.24784

  1   287     -0.41124    1.36985
  1   288     -0.37515    1.20487
  1   289     -0.36786    1.16971
  1   290     -0.33599    1.01202


Fermi level: -0.33359

No gap

Forces in eV/Ang:
  0 Pd    0.02708    0.00681   -0.04420
  1 Pd   -0.01352   -0.02311   -0.00383
  2 Au   -0.00483   -0.00680   -0.02401
  3 Pd    0.01159    0.00123   -0.00775
  4 Pd   -0.00250   -0.01357   -0.01577
  5 Pd    0.03591   -0.01311   -0.01376
  6 Pd   -0.00915    0.01021    0.02356
  7 Au    0.00442   -0.01604    0.00929
  8 Pd   -0.01160    0.01454   -0.00124
  9 Pd   -0.01438    0.03006    0.03895
 10 Pd    0.00135    0.01250    0.00301
 11 Pd   -0.01935    0.02388   -0.00322
 12 Au   -0.01884   -0.00226    0.07279
 13 Pd    0.00234   -0.01232    0.01685
 14 Au    0.05013   -0.00270    0.01148
 15 Pd    0.01217   -0.00284   -0.01792
 16 Pd   -0.00336    0.00733   -0.02555
 17 Pd   -0.00098    0.02365   -0.00513
 18 Au   -0.01484    0.02389    0.03097
 19 Pd   -0.01144    0.00391   -0.00692
 20 Au   -0.00313    0.00866   -0.01917
 21 Pd    0.01464    0.01430   -0.00888
 22 Pd   -0.00753   -0.02992   -0.02837
 23 Au    0.02313   -0.01297   -0.01074
 24 Pd    0.00336   -0.01084   -0.00788
 25 Pd   -0.00134    0.03311    0.02413
 26 Pd   -0.01331   -0.00875   -0.02739
 27 Pd    0.03093    0.01606    0.02683
 28 Pd   -0.01021    0.00184    0.02360
 29 Pd   -0.02588    0.02937   -0.02875
 30 Pd   -0.02429   -0.00197    0.01799
 31 Pd   -0.00127   -0.00731    0.05050
 32 Pd    0.01779   -0.00749    0.02114
 33 Pd    0.01047   -0.01468   -0.01807
 34 Au   -0.02190   -0.02912   -0.01600
 35 Pd    0.00766    0.01172   -0.01121
 36 Pd   -0.01221   -0.00839   -0.02679
 37 Pd    0.00051   -0.02796   -0.00025
 38 Au   -0.00988   -0.02284    0.02160

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.354864   -0.010309   10.160980    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136270    2.206673   10.159882    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.612642    4.020870   10.749329    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790149    1.845656   10.905124    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250559    3.659370   11.605342    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453190    1.453858   11.610595    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962498    3.319404   12.543354    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.133828    1.101946   12.542929    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706662    2.934341   13.312021    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912737    0.724933   13.337780    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.344667    2.582268   14.144897    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601813    0.368519   14.121924    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.063420    2.220292   15.007780    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252787   -0.016451   14.961153    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.809879    1.835132   15.813312    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585555    4.050212   15.777761    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507953    1.475774   16.600108    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.261979    3.654059   16.607597    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.238378    1.136763   17.550178    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.026234    3.326267   17.547554    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.919859    0.737809   18.428553    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.714046    2.937711   18.265555    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572891    0.368955   19.062006    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.348270    2.608267   19.191349    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863904    4.396129   10.124997    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682359    6.598505   10.082404    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370512    6.253738   10.861303    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.001954    5.809894   11.628125    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.764679    5.487484   12.532698    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488800    5.128906   13.312655    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.148935    4.773916   14.097643    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658085    6.567243   14.985184    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.890922    4.409981   14.959928    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377526    6.214525   15.767121    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.089990    5.823264   16.579639    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.808614    5.469977   17.531399    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485541    5.113674   18.229391    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.118459    4.758931   19.016146    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.902912    6.911592   19.116272    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:55:38  -112.127308  -2.93
iter:   2 05:56:16  -115.033071  -2.57  -2.53
iter:   3 05:56:51  -112.056827  -3.00  -2.00
iter:   4 05:57:25  -111.945918  -3.79  -2.74
iter:   5 05:58:02  -111.939183c -4.48  -3.30
iter:   6 05:58:37  -111.938593c -5.13  -3.41
iter:   7 05:59:12  -111.937472c -5.16  -3.57
iter:   8 05:59:47  -111.937320c -5.61  -3.67
iter:   9 06:00:23  -111.938029c -5.77  -3.84
iter:  10 06:01:00  -111.937144c -6.17  -3.90
iter:  11 06:01:34  -111.937554c -6.22  -3.92
iter:  12 06:02:09  -111.937501c -6.51  -4.11c
iter:  13 06:02:46  -111.937363c -6.62  -4.22c
iter:  14 06:03:22  -111.937350c -7.04  -4.41c
iter:  15 06:03:57  -111.937190c -7.08  -4.47c
iter:  16 06:04:33  -111.937325c -7.38  -4.45c
iter:  17 06:05:10  -111.937218c -7.60c -4.55c

Converged after 17 iterations.

Dipole moment: (-1.479195, 1.270250, -0.250456) |e|*Ang

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

Kinetic:       -198.170216
Potential:      +34.803593
External:        +0.000000
XC:             +55.027301
Entropy (-ST):   -2.054483
Local:           -2.570655
--------------------------
Free energy:   -112.964459
Extrapolated:  -111.937218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43608    1.46306
  0   288     -0.42471    1.41725
  0   289     -0.40560    1.33530
  0   290     -0.38632    1.24717

  1   287     -0.41358    1.37022
  1   288     -0.37667    1.20133
  1   289     -0.36903    1.16443
  1   290     -0.33855    1.01356


Fermi level: -0.33584

No gap

Forces in eV/Ang:
  0 Pd    0.00999    0.00023   -0.01425
  1 Pd   -0.00875   -0.00213   -0.00227
  2 Au   -0.00005   -0.00130   -0.00087
  3 Pd    0.00410   -0.00448    0.00655
  4 Pd    0.00908    0.01292    0.00627
  5 Pd    0.01363   -0.00903    0.00213
  6 Pd   -0.01308   -0.00023   -0.00442
  7 Au    0.00371    0.00030   -0.00586
  8 Pd    0.00681    0.00285   -0.00408
  9 Pd   -0.00174    0.01484    0.01678
 10 Pd   -0.00196    0.00596   -0.00330
 11 Pd    0.00325    0.00033   -0.01583
 12 Au   -0.00179    0.00086    0.01111
 13 Pd   -0.00815   -0.01015    0.01399
 14 Au    0.01986    0.00846   -0.00463
 15 Pd    0.01184    0.00129   -0.01903
 16 Pd   -0.00016   -0.00076   -0.01694
 17 Pd   -0.01589    0.01481    0.00563
 18 Au   -0.01255    0.00467    0.02329
 19 Pd   -0.00063    0.00758   -0.00091
 20 Au    0.00161    0.00545   -0.02369
 21 Pd    0.00682    0.01031   -0.00029
 22 Pd   -0.00860   -0.01475   -0.01699
 23 Au    0.00042   -0.00652   -0.01329
 24 Pd   -0.01121    0.00067    0.00362
 25 Pd   -0.00220    0.00091    0.02293
 26 Pd    0.00893    0.00274    0.00447
 27 Pd    0.01770    0.01241    0.00922
 28 Pd   -0.00390   -0.00321    0.01814
 29 Pd   -0.00714    0.01500   -0.00716
 30 Pd   -0.00827    0.00296    0.00191
 31 Pd   -0.00115   -0.00846    0.01206
 32 Pd   -0.00048   -0.00674    0.00943
 33 Pd    0.00385   -0.00832   -0.01979
 34 Au   -0.01144   -0.00922    0.01037
 35 Pd   -0.00555   -0.00509   -0.01041
 36 Pd   -0.00510   -0.00352   -0.00673
 37 Pd    0.01184   -0.01915    0.01373
 38 Au    0.00162   -0.02503    0.01905

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.248    20.247   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     76.122    76.122   1.4% ||
Hamiltonian:                                13.094     0.076   0.0% |
 Atomic:                                     1.813     1.070   0.0% |
  XC Correction:                             0.743     0.743   0.0% |
 Calculate atomic Hamiltonians:              6.416     6.416   0.1% |
 Communicate:                                0.109     0.109   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 4.623     4.623   0.1% |
LCAO initialization:                        60.087     0.353   0.0% |
 LCAO eigensolver:                           4.134     0.002   0.0% |
  Calculate projections:                     0.031     0.031   0.0% |
  DenseAtomicCorrection:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                 0.074     0.074   0.0% |
  Orbital Layouts:                           0.226     0.226   0.0% |
  Potential matrix:                          3.736     3.736   0.1% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                              54.558    54.558   1.0% |
 Set positions (LCAO WFS):                   1.042     0.225   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.550     0.550   0.0% |
  ST tci:                                    0.203     0.203   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.474     0.474   0.0% |
Redistribute:                                0.115     0.115   0.0% |
SCF-cycle:                                5383.124   650.221  11.6% |----|
 Davidson:                                3987.258   784.215  14.0% |-----|
  Apply H:                                 406.562   397.792   7.1% |--|
   HMM T:                                    8.770     8.770   0.2% |
  Subspace diag:                           697.052     0.034   0.0% |
   calc_h_matrix:                          504.852   106.342   1.9% ||
    Apply H:                               398.511   388.480   7.0% |--|
     HMM T:                                 10.031    10.031   0.2% |
   diagonalize:                             25.018    25.018   0.4% |
   rotate_psi:                             167.147   167.147   3.0% ||
  calc. matrices:                         1509.253   705.086  12.6% |----|
   Apply H:                                804.167   786.345  14.1% |-----|
    HMM T:                                  17.822    17.822   0.3% |
  diagonalize:                             282.386   282.386   5.1% |-|
  rotate_psi:                              307.789   307.789   5.5% |-|
 Density:                                  432.919     0.006   0.0% |
  Atomic density matrices:                   1.595     1.595   0.0% |
  Mix:                                     164.293   164.293   2.9% ||
  Multipole moments:                         0.082     0.082   0.0% |
  Pseudo density:                          266.944   266.938   4.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              296.321     1.261   0.0% |
  Atomic:                                   73.034    57.740   1.0% |
   XC Correction:                           15.294    15.294   0.3% |
  Calculate atomic Hamiltonians:           127.329   127.329   2.3% ||
  Communicate:                               6.670     6.670   0.1% |
  Poisson:                                   0.777     0.777   0.0% |
  XC 3D grid:                               87.249    87.249   1.6% ||
 Orthonormalize:                            16.406     0.003   0.0% |
  calc_s_matrix:                             2.893     2.893   0.1% |
  inverse-cholesky:                          0.439     0.439   0.0% |
  projections:                               8.949     8.949   0.2% |
  rotate_psi_s:                              4.123     4.123   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      31.065    31.065   0.6% |
-------------------------------------------------------------------
Total:                                              5584.329 100.0%

Memory usage: 931.57 MiB
Date: Mon Mar 27 06:05:21 2023
