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

User:   lacmarco@node044.cluster
Date:   Mon Mar 27 06:34:35 2023
Arch:   x86_64
Pid:    81066
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 178.20 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                   
                   Au                          
             Pd     Au      Pd     Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Au     Pd             Au          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                PAu    Pd       Pd             
           Pd                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 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 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 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 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  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 06:36:32  -146.048669
iter:   2 06:37:17  -136.934354  -1.28  -1.20
iter:   3 06:38:00  -135.019461  -1.59  -1.26
iter:   4 06:38:45  -168.275968  -0.87  -1.28
iter:   5 06:39:29  -134.387484  -0.71  -1.22
iter:   6 06:40:13  -122.675839  -1.51  -1.61
iter:   7 06:40:57  -115.577105  -1.63  -1.76
iter:   8 06:41:41  -115.003592  -2.38  -1.80
iter:   9 06:42:26  -114.319116  -1.94  -1.87
iter:  10 06:43:09  -112.767282  -2.60  -1.95
iter:  11 06:43:53  -112.595876  -2.84  -2.09
iter:  12 06:44:37  -112.624693c -3.11  -2.14
iter:  13 06:45:22  -112.451122c -3.42  -2.16
iter:  14 06:46:06  -112.319906  -2.96  -2.24
iter:  15 06:46:51  -112.291040c -3.33  -2.43
iter:  16 06:47:35  -112.436220c -3.71  -2.61
iter:  17 06:48:19  -112.272605c -3.93  -2.48
iter:  18 06:49:04  -112.250174c -3.67  -2.75
iter:  19 06:49:49  -112.250725c -4.25  -3.10
iter:  20 06:50:33  -112.250809c -4.85  -3.22
iter:  21 06:51:17  -112.249940c -5.09  -3.25
iter:  22 06:52:02  -112.251023c -5.27  -3.34
iter:  23 06:52:45  -112.250332c -5.16  -3.37
iter:  24 06:53:31  -112.250400c -5.72  -3.44
iter:  25 06:54:14  -112.249151c -5.64  -3.56
iter:  26 06:54:58  -112.249052c -6.21  -3.84
iter:  27 06:55:44  -112.248789c -6.12  -3.96
iter:  28 06:56:28  -112.249067c -6.80  -4.04c
iter:  29 06:57:13  -112.248785c -6.80  -4.07c
iter:  30 06:57:56  -112.248953c -6.59  -4.10c
iter:  31 06:58:43  -112.248886c -6.79  -4.13c
iter:  32 06:59:26  -112.248969c -7.28  -4.33c
iter:  33 07:00:12  -112.248988c -7.67c -4.43c

Converged after 33 iterations.

Dipole moment: (0.414361, -0.213008, 0.072604) |e|*Ang

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

Kinetic:       -187.281039
Potential:      +21.631971
External:        +0.000000
XC:             +57.272819
Entropy (-ST):   -2.165167
Local:           -2.790155
--------------------------
Free energy:   -113.331572
Extrapolated:  -112.248988

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40769    1.40320
  0   291     -0.38545    1.30610
  0   292     -0.36009    1.18722
  0   293     -0.34257    1.10151

  1   290     -0.38394    1.29926
  1   291     -0.35026    1.13941
  1   292     -0.33563    1.06707
  1   293     -0.30076    0.89323


Fermi level: -0.32220

No gap

Forces in eV/Ang:
  0 Au    0.21041   -0.06717    0.03023
  1 Pd    0.21553    0.09658    0.41120
  2 Pd    0.12033    0.21362   -0.19823
  3 Pd   -0.23595    0.00503   -0.09492
  4 Pd    0.06397    0.17541   -0.19800
  5 Au   -0.03283   -0.05443   -0.66014
  6 Pd   -0.36342   -0.08537   -0.08014
  7 Pd    0.09701    0.26634    0.08222
  8 Au   -0.04827   -0.10149    0.16845
  9 Pd   -0.02029   -0.01762    0.06543
 10 Pd    0.30564    0.12152    0.16629
 11 Pd   -0.02047   -0.31033    0.09113
 12 Pd   -0.08765   -0.11846   -0.19872
 13 Pd    0.02511   -0.00014    0.03698
 14 Pd   -0.13597   -0.10973   -0.02434
 15 Pd   -0.09415    0.16073   -0.11998
 16 Au   -0.08129   -0.16311   -0.26834
 17 Pd    0.22979    0.10164   -0.27837
 18 Pd    0.31899   -0.18389    0.17650
 19 Au    0.07393    0.00004    0.57023
 20 Pd    0.02875   -0.08443   -0.00786
 21 Pd   -0.22880   -0.05592    0.03751
 22 Pd   -0.01617   -0.06513    0.03550
 23 Au    0.16908   -0.03008    0.54357
 24 Pd   -0.05723   -0.19543    0.10800
 25 Pd    0.21000    0.02161   -0.00403
 26 Pd   -0.18316   -0.12226    0.04072
 27 Pd   -0.29651   -0.30467   -0.09723
 28 Au   -0.06822    0.18761   -0.03771
 29 Pd    0.32235    0.12188    0.08094
 30 Pd    0.00769    0.01268    0.00945
 31 Pd    0.02763    0.10061    0.06610
 32 Pd   -0.13606    0.10029    0.02070
 33 Pd   -0.07892   -0.06696   -0.22422
 34 Pd    0.10588   -0.04507    0.06294
 35 Pd    0.00975    0.16472    0.14064
 36 Au   -0.16023    0.27916    0.36135
 37 Pd    0.00790    0.17004   -0.29377
 38 Pd   -0.19723   -0.12286   -0.53726

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.300690   -0.006717   10.072037    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096034    2.207870   10.110134    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599433    4.051418   10.868417    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768973    1.832347   10.878747    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286046    3.681228   11.687665    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.481534    1.460032   11.641450    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935555    3.288781   12.518676    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186767    1.125740   12.534912    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.685157    2.920800   13.362760    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893122    0.730975   13.352458    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.412797    2.576733   14.181769    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585353    0.335336   14.174253    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065717    2.186366   14.964494    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282160   -0.000014   14.988064    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778971    1.820870   15.801157    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577985    4.046129   15.791593    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.476687    1.449164   16.595982    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302628    3.673851   16.594979    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208964    1.080717   17.459691    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.979291    3.297322   17.499064    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898027    0.724295   18.260480    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667104    2.925357   18.265017    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585783    0.359856   19.084041    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.399140    2.561572   19.134848    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863591    4.376881   10.079814    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685147    6.596797   10.068611    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.363917    6.216041   10.892311    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.044830    5.831432   11.697742    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.759909    5.514291   12.522919    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517051    5.141350   13.354009    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177834    4.764061   14.166085    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666910    6.604697   14.990976    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.855708    4.406453   14.986436    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374340    6.221571   15.781169    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.085069    5.857391   16.629110    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.767705    5.512002   17.456105    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.468793    5.157078   18.297401    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177855    4.779796   19.051114    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.952175    6.948718   19.026766    ( 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 07:01:22  -114.195340  -1.60
iter:   2 07:02:10  -119.461951  -2.00  -2.11
iter:   3 07:02:57  -113.124452  -2.38  -1.82
iter:   4 07:03:46  -112.682198  -2.86  -2.29
iter:   5 07:04:33  -112.567569  -3.30  -2.49
iter:   6 07:05:21  -112.550793c -3.57  -2.67
iter:   7 07:06:06  -112.501156c -3.50  -2.68
iter:   8 07:06:54  -112.498154c -4.08  -2.94
iter:   9 07:07:40  -112.492316c -4.52  -3.01
iter:  10 07:08:26  -112.494397c -4.79  -3.10
iter:  11 07:09:13  -112.488993c -4.65  -3.13
iter:  12 07:10:00  -112.489556c -4.98  -3.32
iter:  13 07:10:45  -112.489570c -5.30  -3.44
iter:  14 07:11:31  -112.490540c -5.27  -3.53
iter:  15 07:12:18  -112.489049c -5.59  -3.54
iter:  16 07:13:03  -112.489440c -5.66  -3.68
iter:  17 07:13:49  -112.488556c -6.01  -3.77
iter:  18 07:14:35  -112.488535c -6.26  -3.90
iter:  19 07:15:21  -112.488422c -6.39  -4.04c
iter:  20 07:16:06  -112.488456c -6.58  -4.14c
iter:  21 07:16:53  -112.488300c -6.87  -4.16c
iter:  22 07:17:45  -112.488419c -7.01  -4.23c
iter:  23 07:18:33  -112.488291c -7.20  -4.29c
iter:  24 07:19:17  -112.488369c -7.14  -4.42c
iter:  25 07:20:03  -112.488379c -7.30  -4.52c
iter:  26 07:20:46  -112.488407c -7.50c -4.66c

Converged after 26 iterations.

Dipole moment: (-0.576996, 0.156932, 0.018352) |e|*Ang

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

Kinetic:       -195.273493
Potential:      +28.521535
External:        +0.000000
XC:             +58.128860
Entropy (-ST):   -2.155479
Local:           -2.787569
--------------------------
Free energy:   -113.566146
Extrapolated:  -112.488407

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41843    1.40339
  0   291     -0.39429    1.29769
  0   292     -0.37251    1.19558
  0   293     -0.35309    1.10068

  1   290     -0.38688    1.26357
  1   291     -0.36484    1.15843
  1   292     -0.34775    1.07419
  1   293     -0.30630    0.86785


Fermi level: -0.33289

No gap

Forces in eV/Ang:
  0 Au    0.25789   -0.08653    0.09196
  1 Pd    0.06762    0.01933    0.16584
  2 Pd    0.00456    0.06102    0.00636
  3 Pd   -0.02095    0.03774    0.03237
  4 Pd   -0.11868    0.01278   -0.14658
  5 Au   -0.07860    0.02477   -0.24239
  6 Pd   -0.00400    0.06666    0.10173
  7 Pd   -0.15852    0.00804   -0.01371
  8 Au    0.09265   -0.02637   -0.10800
  9 Pd    0.01660   -0.00028    0.01415
 10 Pd   -0.01149   -0.00434   -0.12771
 11 Pd    0.09891    0.00722   -0.19330
 12 Pd    0.07529   -0.00699    0.09330
 13 Pd    0.00626   -0.01279   -0.03320
 14 Pd   -0.12945    0.03843    0.03744
 15 Pd   -0.03784    0.05013    0.08364
 16 Au    0.05912    0.10596    0.12697
 17 Pd    0.00463   -0.04149    0.09013
 18 Pd    0.06931    0.07961    0.03977
 19 Au    0.03301   -0.02947    0.25445
 20 Pd    0.08275   -0.03854    0.02594
 21 Pd    0.08347   -0.03505   -0.01746
 22 Pd   -0.03390    0.04799   -0.09844
 23 Au    0.03773    0.08302    0.03908
 24 Pd    0.00745   -0.05107    0.08910
 25 Pd    0.07088   -0.01395   -0.00269
 26 Pd   -0.08510    0.02999   -0.01352
 27 Pd   -0.10970   -0.01122   -0.11577
 28 Au   -0.02573   -0.03511   -0.01571
 29 Pd   -0.01461   -0.07306   -0.03522
 30 Pd    0.11065    0.01710    0.00646
 31 Pd   -0.01950   -0.00453   -0.00854
 32 Pd   -0.09849   -0.02234    0.05316
 33 Pd   -0.04036   -0.07832    0.06686
 34 Pd    0.03465   -0.01741   -0.10154
 35 Pd    0.05841   -0.01888    0.08529
 36 Au   -0.05851   -0.06404    0.15838
 37 Pd   -0.10467    0.06239   -0.17228
 38 Pd   -0.11635   -0.08759   -0.26411

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.337079   -0.018839   10.083870    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109661    2.212656   10.140564    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603047    4.064202   10.864131    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.760439    1.837015   10.880223    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273398    3.687236   11.664984    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.471241    1.461625   11.595467    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925813    3.294625   12.528873    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170168    1.133495   12.535357    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695073    2.915041   13.354059    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894602    0.730493   13.355828    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.419204    2.579307   14.170643    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596730    0.328296   14.153320    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072541    2.182507   14.970654    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283553   -0.001556   14.985012    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.759933    1.822698   15.805042    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571034    4.056256   15.798597    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.481729    1.457755   16.604419    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309041    3.671449   16.598729    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225432    1.085608   17.468974    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.985147    3.293778   17.544208    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908714    0.717507   18.263401    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671316    2.919715   18.263872    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581292    0.363970   19.073103    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.407988    2.570793   19.153402    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863028    4.365756   10.093285    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.699026    6.595669   10.068185    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.349011    6.216533   10.891723    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024076    5.822317   11.681336    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.755074    5.514849   12.520068    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.523508    5.135666   13.351834    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191343    4.766441   14.167103    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665268    6.606715   14.991633    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.840392    4.406320   14.993359    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.367473    6.210442   15.783499    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.091936    5.854148   16.618498    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774981    5.513928   17.469950    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.457671    5.156487   18.325664    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.165464    4.791636   19.022902    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.933150    6.935050   18.981300    ( 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 07:21:52  -113.418434  -2.03
iter:   2 07:22:37  -113.323538  -2.33  -2.23
iter:   3 07:23:22  -112.610552  -3.09  -2.32
iter:   4 07:24:05  -112.666001  -3.61  -2.84
iter:   5 07:24:49  -112.617634c -3.88  -2.67
iter:   6 07:25:34  -112.583621c -4.32  -2.82
iter:   7 07:26:19  -112.579423c -4.34  -3.09
iter:   8 07:26:59  -112.578163c -4.54  -3.24
iter:   9 07:27:45  -112.577543c -5.11  -3.39
iter:  10 07:28:30  -112.577185c -4.93  -3.49
iter:  11 07:29:14  -112.578091c -5.28  -3.66
iter:  12 07:29:58  -112.577461c -5.76  -3.69
iter:  13 07:30:43  -112.577441c -5.91  -3.65
iter:  14 07:31:29  -112.577097c -5.90  -3.89
iter:  15 07:32:12  -112.577085c -6.08  -4.08c
iter:  16 07:32:57  -112.576964c -6.47  -4.14c
iter:  17 07:33:42  -112.576940c -6.59  -4.27c
iter:  18 07:34:26  -112.576832c -6.98  -4.41c
iter:  19 07:35:10  -112.576935c -7.17  -4.31c
iter:  20 07:35:56  -112.576897c -7.25  -4.51c
iter:  21 07:36:40  -112.576938c -7.38  -4.62c
iter:  22 07:37:26  -112.576938c -7.61c -4.83c

Converged after 22 iterations.

Dipole moment: (-0.849445, 1.056355, -0.094393) |e|*Ang

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

Kinetic:       -195.711272
Potential:      +28.772259
External:        +0.000000
XC:             +58.215832
Entropy (-ST):   -2.141594
Local:           -2.782959
--------------------------
Free energy:   -113.647735
Extrapolated:  -112.576938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42843    1.40572
  0   291     -0.40098    1.28510
  0   292     -0.38142    1.19296
  0   293     -0.36149    1.09545

  1   290     -0.39126    1.23983
  1   291     -0.37996    1.18591
  1   292     -0.35592    1.06779
  1   293     -0.31501    0.86421


Fermi level: -0.34234

No gap

Forces in eV/Ang:
  0 Au    0.17341   -0.06692    0.04191
  1 Pd    0.00028   -0.00540    0.04004
  2 Pd   -0.04389   -0.00655    0.00028
  3 Pd    0.04185    0.02352    0.04233
  4 Pd   -0.09006   -0.03479   -0.07832
  5 Au   -0.02651   -0.00863   -0.15934
  6 Pd    0.04877    0.04907    0.15109
  7 Pd   -0.11138   -0.04475    0.03313
  8 Au    0.03974    0.01440   -0.01254
  9 Pd   -0.01934    0.01003    0.01416
 10 Pd   -0.05514   -0.01163   -0.05851
 11 Pd    0.05708    0.09674   -0.04195
 12 Pd    0.00526    0.01601    0.10813
 13 Pd   -0.00849    0.04198   -0.02212
 14 Pd    0.04709    0.03713   -0.00002
 15 Pd   -0.02539   -0.04323    0.03383
 16 Au    0.02254    0.04740   -0.01339
 17 Pd   -0.03556   -0.05439    0.04147
 18 Pd    0.00802    0.08672   -0.02931
 19 Au    0.03215    0.01702    0.12691
 20 Pd    0.05539   -0.03483    0.04496
 21 Pd    0.10556   -0.01195    0.01658
 22 Pd   -0.04740    0.04759   -0.08280
 23 Au    0.00877    0.04939   -0.00872
 24 Pd    0.03146   -0.00470    0.04231
 25 Pd    0.02924   -0.01006    0.01690
 26 Pd   -0.01375    0.07109   -0.05541
 27 Pd   -0.02186    0.04906   -0.09839
 28 Au   -0.02377   -0.02631    0.02656
 29 Pd   -0.05307   -0.04159    0.00700
 30 Pd   -0.01457    0.00208   -0.00944
 31 Pd   -0.03407   -0.06740   -0.01994
 32 Pd    0.05089   -0.06395    0.04953
 33 Pd    0.03771   -0.00410    0.02200
 34 Pd   -0.00316   -0.00926   -0.17052
 35 Pd    0.03404   -0.05664    0.03049
 36 Au   -0.03236   -0.06518    0.09116
 37 Pd   -0.10635    0.03883   -0.03796
 38 Pd   -0.06238   -0.02573   -0.06987

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.384464   -0.036091   10.096141    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119275    2.215518   10.167244    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599499    4.072308   10.858672    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759472    1.842885   10.886032    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254599    3.687210   11.639117    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.462095    1.459786   11.537982    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.923072    3.303482   12.556526    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146880    1.134252   12.542614    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.704716    2.913192   13.351723    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891591    0.731629   13.360779    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.418446    2.580728   14.159654    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610370    0.335625   14.139728    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074463    2.181360   14.987284    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283179    0.004803   14.980824    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.757553    1.827500   15.806124    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562235    4.056192   15.804722    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485933    1.465944   16.600430    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310089    3.663395   16.601794    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239446    1.098456   17.471188    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.994244    3.295191   17.594247    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.922741    0.707390   18.271889    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686165    2.914406   18.266887    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571310    0.372277   19.055650    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.416216    2.582111   19.169765    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866937    4.356791   10.107766    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.713449    6.593961   10.070746    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.337265    6.226207   10.883058    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006479    5.821001   11.656567    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.747886    5.514288   12.522623    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.523434    5.128815   13.353678    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.194464    4.767981   14.166121    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659478    6.598244   14.989847    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.840128    4.397557   15.004754    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.369488    6.204033   15.783796    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096180    5.850450   16.587121    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783733    5.508436   17.483240    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.444784    5.150759   18.359021    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.142988    4.806072   18.999701    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.911409    6.922962   18.941244    ( 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 07:38:33  -113.070523  -2.03
iter:   2 07:39:19  -114.165277  -2.47  -2.37
iter:   3 07:40:03  -113.291080  -2.74  -2.17
iter:   4 07:40:49  -112.651626  -3.40  -2.32
iter:   5 07:41:34  -112.646806  -3.95  -2.93
iter:   6 07:42:19  -112.636591c -4.37  -2.96
iter:   7 07:43:04  -112.633634c -4.33  -3.10
iter:   8 07:43:49  -112.632916c -4.67  -3.29
iter:   9 07:44:35  -112.632149c -4.98  -3.41
iter:  10 07:45:21  -112.631731c -5.05  -3.52
iter:  11 07:46:06  -112.635828c -5.29  -3.61
iter:  12 07:46:52  -112.631564c -5.56  -3.40
iter:  13 07:47:38  -112.631496c -5.85  -3.75
iter:  14 07:48:22  -112.631396c -5.83  -3.89
iter:  15 07:49:08  -112.631337c -6.23  -4.05c
iter:  16 07:49:53  -112.631351c -6.35  -4.09c
iter:  17 07:50:38  -112.631200c -6.62  -4.16c
iter:  18 07:51:37  -112.631315c -6.92  -4.10c
iter:  19 07:52:32  -112.631268c -6.96  -4.25c
iter:  20 07:53:19  -112.631259c -6.98  -4.36c
iter:  21 07:54:05  -112.631277c -7.20  -4.57c
iter:  22 07:54:50  -112.631282c -7.43c -4.75c

Converged after 22 iterations.

Dipole moment: (-0.555367, 1.887601, -0.196838) |e|*Ang

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

Kinetic:       -196.289153
Potential:      +29.162891
External:        +0.000000
XC:             +58.327239
Entropy (-ST):   -2.122880
Local:           -2.770818
--------------------------
Free energy:   -113.692722
Extrapolated:  -112.631282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44057    1.40941
  0   291     -0.40910    1.27062
  0   292     -0.39107    1.18524
  0   293     -0.37334    1.09845

  1   290     -0.39907    1.22355
  1   291     -0.39490    1.20367
  1   292     -0.36408    1.05242
  1   293     -0.32644    0.86508


Fermi level: -0.35359

No gap

Forces in eV/Ang:
  0 Au    0.04246   -0.02426   -0.04713
  1 Pd   -0.02554   -0.00334    0.00410
  2 Pd   -0.04584   -0.03694    0.00873
  3 Pd    0.03040    0.01382    0.04395
  4 Pd   -0.00787   -0.02946    0.01148
  5 Au    0.03421   -0.02204   -0.05659
  6 Pd    0.00304   -0.00759    0.06086
  7 Pd   -0.00957   -0.01188    0.03960
  8 Au    0.00839    0.00769   -0.02308
  9 Pd   -0.02962    0.01068    0.02284
 10 Pd   -0.04230    0.01548   -0.03265
 11 Pd   -0.01961    0.04967   -0.02458
 12 Pd   -0.01160    0.02488    0.07162
 13 Pd    0.00002    0.00400   -0.02316
 14 Pd    0.04769   -0.02991    0.03452
 15 Pd    0.05351   -0.03052    0.02676
 16 Au    0.02875   -0.00151   -0.01384
 17 Pd   -0.04293    0.00081    0.00849
 18 Pd   -0.02009    0.01528   -0.02747
 19 Au    0.02505    0.03627    0.01104
 20 Pd   -0.02154   -0.00967   -0.00931
 21 Pd    0.05583   -0.00015    0.03665
 22 Pd   -0.00344    0.00373   -0.05353
 23 Au   -0.00591   -0.03349   -0.04040
 24 Pd    0.02524   -0.00399    0.01416
 25 Pd    0.01433    0.01168    0.04477
 26 Pd    0.04748    0.04152   -0.01423
 27 Pd    0.00818    0.02365   -0.01482
 28 Au   -0.01718   -0.00331    0.02714
 29 Pd   -0.03011    0.04509   -0.01472
 30 Pd   -0.07203   -0.00093   -0.06728
 31 Pd    0.01019   -0.03210    0.02688
 32 Pd    0.06648   -0.04214    0.04081
 33 Pd    0.01277    0.00710    0.00394
 34 Pd   -0.01408   -0.01410   -0.07049
 35 Pd   -0.01904   -0.01925   -0.02028
 36 Au   -0.01251   -0.01173   -0.01087
 37 Pd   -0.04681    0.03499    0.02185
 38 Pd   -0.01763    0.02450    0.03084

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.399377   -0.042445   10.093224    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119165    2.216133   10.174833    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594165    4.070559   10.858247    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.761687    1.845736   10.891978    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250223    3.684616   11.634692    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.463989    1.456977   11.518318    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.921422    3.304069   12.568051    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141420    1.134213   12.548446    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.707801    2.913114   13.348110    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887784    0.732966   13.364585    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.414512    2.583251   14.153598    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610779    0.341164   14.133187    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073827    2.183590   14.998135    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283325    0.005894   14.977300    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.760798    1.824465   15.810746    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566710    4.053856   15.809155    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.490248    1.467311   16.598630    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306153    3.662470   16.603030    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.241008    1.101986   17.469438    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.999085    3.299356   17.607286    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.922989    0.704158   18.272078    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694650    2.913067   18.271607    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569205    0.374021   19.046076    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.417721    2.580335   19.169814    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870272    4.353726   10.112788    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.718721    6.595084   10.076378    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.339683    6.232175   10.880322    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.002662    5.822173   11.649947    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.744335    5.514239   12.525827    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.521083    5.133056   13.352068    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.187581    4.768321   14.158049    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659888    6.593766   14.993052    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.846261    4.391619   15.011770    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.370416    6.202855   15.784112    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095903    5.847896   16.573914    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783261    5.505972   17.484084    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.440291    5.149133   18.365304    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.133414    4.813543   18.996097    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.904360    6.922820   18.934467    ( 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 07:55:59  -112.669410  -2.86
iter:   2 07:56:46  -112.674881  -3.68  -2.98
iter:   3 07:57:33  -112.713694c -3.97  -2.97
iter:   4 07:58:20  -112.646581c -4.38  -2.75
iter:   5 07:59:09  -112.644965c -4.95  -3.37
iter:   6 07:59:58  -112.644502c -5.10  -3.45
iter:   7 08:00:49  -112.644236c -5.20  -3.57
iter:   8 08:01:38  -112.644338c -5.52  -3.72
iter:   9 08:02:28  -112.644379c -5.84  -3.85
iter:  10 08:03:17  -112.644269c -5.82  -3.70
iter:  11 08:04:08  -112.643833c -6.15  -3.95
iter:  12 08:04:58  -112.643807c -6.39  -4.13c
iter:  13 08:05:49  -112.643732c -6.80  -4.23c
iter:  14 08:06:38  -112.643710c -6.83  -4.32c
iter:  15 08:07:28  -112.643600c -6.86  -4.48c
iter:  16 08:08:18  -112.643702c -7.19  -4.34c
iter:  17 08:09:08  -112.643676c -7.57c -4.59c

Converged after 17 iterations.

Dipole moment: (-0.410420, 2.112149, -0.223082) |e|*Ang

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

Kinetic:       -195.960689
Potential:      +28.846225
External:        +0.000000
XC:             +58.293300
Entropy (-ST):   -2.118185
Local:           -2.763419
--------------------------
Free energy:   -113.702768
Extrapolated:  -112.643676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44264    1.40903
  0   291     -0.41076    1.26832
  0   292     -0.39248    1.18161
  0   293     -0.37625    1.10215

  1   290     -0.40118    1.22331
  1   291     -0.39698    1.20326
  1   292     -0.36540    1.04819
  1   293     -0.32815    0.86285


Fermi level: -0.35575

No gap

Forces in eV/Ang:
  0 Au    0.01506   -0.01153   -0.03932
  1 Pd   -0.01366   -0.00101    0.00806
  2 Pd   -0.01128   -0.00743    0.00996
  3 Pd   -0.00041    0.00167    0.02520
  4 Pd   -0.00026   -0.00852    0.01293
  5 Au    0.05194   -0.01628   -0.03141
  6 Pd   -0.00343   -0.00853    0.02316
  7 Pd    0.01096   -0.00773    0.01191
  8 Au    0.00027    0.01053    0.00797
  9 Pd   -0.02514    0.01500    0.02901
 10 Pd   -0.02471    0.01064   -0.01790
 11 Pd   -0.01702    0.03340   -0.00810
 12 Pd   -0.01175    0.02374    0.04707
 13 Pd   -0.00543   -0.01158   -0.00645
 14 Pd    0.04002   -0.01644    0.02429
 15 Pd    0.03812   -0.02629    0.00356
 16 Au    0.01711   -0.02146   -0.03259
 17 Pd   -0.00901    0.02099   -0.00069
 18 Pd   -0.01739   -0.00570   -0.01346
 19 Au   -0.00018    0.02382   -0.00578
 20 Pd   -0.03017    0.00662   -0.00990
 21 Pd    0.01477   -0.00278    0.01903
 22 Pd   -0.00296   -0.01396   -0.03881
 23 Au    0.00214   -0.02127   -0.03642
 24 Pd    0.00863   -0.00417    0.01576
 25 Pd    0.01592    0.01170    0.05112
 26 Pd    0.02627    0.00285   -0.00357
 27 Pd    0.02818    0.00424   -0.00856
 28 Au   -0.01174   -0.00682    0.02164
 29 Pd   -0.03133    0.03982   -0.02407
 30 Pd   -0.03680    0.00429   -0.03873
 31 Pd    0.00094   -0.01725    0.01796
 32 Pd    0.03390   -0.02852    0.01607
 33 Pd    0.01462    0.00771   -0.01082
 34 Pd   -0.00935   -0.01779   -0.02119
 35 Pd   -0.02866    0.00085   -0.01645
 36 Au   -0.00823    0.00704   -0.02686
 37 Pd   -0.01409    0.01871    0.01278
 38 Pd    0.00047    0.00919    0.02226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.459032   -0.067860   10.081557    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118727    2.218591   10.205188    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572832    4.063565   10.856547    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.770544    1.857139   10.915758    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.232719    3.674240   11.616990    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.471567    1.445739   11.439665    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.914822    3.306420   12.614153    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.119581    1.134060   12.571773    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.720143    2.912801   13.333657    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.872554    0.738311   13.379809    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398777    2.593345   14.129373    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612415    0.363318   14.107023    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071283    2.192507   15.041536    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283911    0.010261   14.963203    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773778    1.812325   15.829233    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584609    4.044513   15.826887    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.507508    1.472778   16.591432    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290408    3.658770   16.607976    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.247255    1.116105   17.462438    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.018448    3.316016   17.659443    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923980    0.691229   18.272832    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.728588    2.907712   18.290484    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560787    0.380997   19.007779    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.423743    2.573233   19.170012    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883611    4.341469   10.132875    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.739810    6.599575   10.098906    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.349352    6.256045   10.869380    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.987396    5.826861   11.623465    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.730131    5.514041   12.538645    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.511678    5.150020   13.345627    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160047    4.769681   14.125758    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661528    6.575851   15.005870    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870793    4.367868   15.039834    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374129    6.198139   15.785379    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.094792    5.837681   16.521089    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781372    5.496119   17.487463    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.422319    5.142632   18.390436    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.095116    4.843425   18.981683    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.876165    6.922255   18.907360    ( 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 08:10:21  -113.246372  -1.66
iter:   2 08:11:10  -116.766133  -2.18  -2.31
iter:   3 08:11:59  -112.930271  -2.55  -1.94
iter:   4 08:12:48  -112.647324  -3.24  -2.46
iter:   5 08:13:37  -112.634277  -3.75  -2.79
iter:   6 08:14:26  -112.633206c -3.83  -2.84
iter:   7 08:15:15  -112.633149c -3.98  -2.90
iter:   8 08:16:05  -112.621662c -4.24  -2.99
iter:   9 08:16:54  -112.624252c -4.59  -3.18
iter:  10 08:17:43  -112.619603c -4.74  -3.22
iter:  11 08:18:32  -112.617074c -4.88  -3.31
iter:  12 08:19:22  -112.616480c -5.20  -3.54
iter:  13 08:20:10  -112.616196c -5.39  -3.64
iter:  14 08:21:00  -112.615795c -5.59  -3.76
iter:  15 08:21:48  -112.616094c -5.88  -3.89
iter:  16 08:22:36  -112.615692c -5.96  -3.90
iter:  17 08:23:24  -112.615888c -6.32  -4.00c
iter:  18 08:24:11  -112.615882c -6.47  -4.14c
iter:  19 08:24:59  -112.615932c -6.73  -4.25c
iter:  20 08:25:48  -112.615954c -6.87  -4.35c
iter:  21 08:26:36  -112.615948c -6.90  -4.47c
iter:  22 08:27:22  -112.615914c -7.32  -4.63c
iter:  23 08:28:08  -112.615966c -7.40  -4.59c
iter:  24 08:28:54  -112.615918c -7.64c -4.71c

Converged after 24 iterations.

Dipole moment: (0.205346, 3.014843, -0.330631) |e|*Ang

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

Kinetic:       -194.554942
Potential:      +27.616539
External:        +0.000000
XC:             +58.129768
Entropy (-ST):   -2.095902
Local:           -2.759332
--------------------------
Free energy:   -113.663869
Extrapolated:  -112.615918

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45408    1.40979
  0   291     -0.42233    1.26977
  0   292     -0.40340    1.17999
  0   293     -0.38623    1.09580

  1   290     -0.41272    1.22468
  1   291     -0.40589    1.19199
  1   292     -0.37326    1.03124
  1   293     -0.33717    0.85188


Fermi level: -0.36701

No gap

Forces in eV/Ang:
  0 Au   -0.11014    0.03350   -0.02303
  1 Pd    0.03631   -0.00694    0.02633
  2 Pd    0.15036    0.08763    0.00219
  3 Pd   -0.10928   -0.06270   -0.05592
  4 Pd    0.02140    0.08372    0.02723
  5 Au    0.12339    0.00476    0.04826
  6 Pd   -0.02481   -0.02506   -0.12871
  7 Pd    0.09196    0.01657   -0.10887
  8 Au   -0.05659    0.04291    0.14923
  9 Pd    0.00654    0.03791    0.06518
 10 Pd    0.05835   -0.00491    0.07630
 11 Pd   -0.00082   -0.04985    0.06923
 12 Pd   -0.00204    0.02159   -0.08188
 13 Pd   -0.03336   -0.05981    0.05955
 14 Pd   -0.00011    0.01891   -0.02779
 15 Pd   -0.03218    0.00003   -0.10508
 16 Au   -0.02221   -0.11350   -0.11741
 17 Pd    0.13144    0.10756   -0.03995
 18 Pd    0.00369   -0.09377    0.06775
 19 Au   -0.09789   -0.03688   -0.05326
 20 Pd   -0.08131    0.07841    0.00801
 21 Pd   -0.17879    0.00400   -0.02591
 22 Pd    0.00219   -0.08314    0.06845
 23 Au    0.04267    0.04113    0.02058
 24 Pd   -0.07847    0.01713   -0.00075
 25 Pd   -0.00038    0.01064    0.05530
 26 Pd   -0.04471   -0.14280    0.03590
 27 Pd    0.09682   -0.06686    0.02470
 28 Au    0.00695   -0.02351    0.00774
 29 Pd   -0.03506    0.02342   -0.05104
 30 Pd    0.08566    0.02364    0.07882
 31 Pd   -0.03434    0.05353   -0.00892
 32 Pd   -0.07599    0.02396   -0.08355
 33 Pd    0.01356    0.00852   -0.08174
 34 Pd    0.00118   -0.03754    0.18849
 35 Pd   -0.03875    0.07928    0.00913
 36 Au   -0.00583    0.09719   -0.05371
 37 Pd    0.12034   -0.06336   -0.01071
 38 Pd    0.07009   -0.04310   -0.00593

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.411012   -0.047401   10.090949    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119080    2.216612   10.180753    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590005    4.069195   10.857915    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.763414    1.847960   10.896615    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246809    3.682592   11.631239    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.465467    1.454785   11.502978    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.920135    3.304528   12.577042    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137161    1.134183   12.552996    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.710208    2.913053   13.345291    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884813    0.734008   13.367554    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.411443    2.585220   14.148874    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611098    0.345484   14.128084    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073331    2.185329   15.006599    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283440    0.006746   14.974551    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763329    1.822097   15.814352    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570201    4.052034   15.812613    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.493614    1.468377   16.597226    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303082    3.661748   16.603995    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.242226    1.104740   17.468073    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.002861    3.302605   17.617458    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923182    0.701636   18.272225    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701269    2.912023   18.275288    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567563    0.375381   19.038607    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.418896    2.578950   19.169853    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872873    4.351336   10.116706    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.722834    6.595959   10.080772    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.341569    6.236830   10.878188    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.999685    5.823087   11.644782    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.741565    5.514200   12.528327    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.519249    5.136364   13.350812    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.182211    4.768586   14.151751    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660208    6.590272   14.995552    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851046    4.386987   15.017243    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371140    6.201935   15.784359    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095686    5.845904   16.563612    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782892    5.504051   17.484743    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.436786    5.147865   18.370205    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.125944    4.819371   18.993286    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.898861    6.922710   18.929180    ( 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 08:30:03  -113.097363  -1.85
iter:   2 08:30:48  -116.131850  -2.35  -2.39
iter:   3 08:31:34  -112.724413  -2.77  -1.96
iter:   4 08:32:18  -112.681556  -3.41  -2.72
iter:   5 08:33:02  -112.665903c -3.89  -2.80
iter:   6 08:33:47  -112.657761c -4.08  -2.90
iter:   7 08:34:31  -112.649569c -4.12  -2.98
iter:   8 08:35:16  -112.649695c -4.42  -3.17
iter:   9 08:36:00  -112.652098c -4.77  -3.30
iter:  10 08:36:44  -112.649001c -4.92  -3.24
iter:  11 08:37:28  -112.648178c -5.01  -3.48
iter:  12 08:38:13  -112.648330c -5.46  -3.67
iter:  13 08:38:57  -112.648248c -5.65  -3.76
iter:  14 08:39:43  -112.648443c -5.72  -3.90
iter:  15 08:40:29  -112.648175c -6.17  -3.98
iter:  16 08:41:13  -112.648495c -6.26  -4.01c
iter:  17 08:41:58  -112.648155c -6.53  -4.00c
iter:  18 08:42:44  -112.648101c -6.61  -4.20c
iter:  19 08:43:30  -112.648073c -6.84  -4.35c
iter:  20 08:44:16  -112.648069c -7.15  -4.47c
iter:  21 08:45:02  -112.648009c -7.26  -4.54c
iter:  22 08:45:47  -112.648097c -7.37  -4.55c
iter:  23 08:46:33  -112.648030c -7.55c -4.59c

Converged after 23 iterations.

Dipole moment: (-0.295965, 2.287434, -0.244215) |e|*Ang

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

Kinetic:       -195.731337
Potential:      +28.640729
External:        +0.000000
XC:             +58.272606
Entropy (-ST):   -2.114163
Local:           -2.772947
--------------------------
Free energy:   -113.705111
Extrapolated:  -112.648030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44504    1.40912
  0   291     -0.41293    1.26735
  0   292     -0.39456    1.18017
  0   293     -0.37899    1.10395

  1   290     -0.40366    1.22381
  1   291     -0.39922    1.20261
  1   292     -0.36709    1.04477
  1   293     -0.33011    0.86084


Fermi level: -0.35813

No gap

Forces in eV/Ang:
  0 Au   -0.01334   -0.00082   -0.03575
  1 Pd   -0.00520   -0.00293    0.01048
  2 Pd    0.01904    0.00916    0.00790
  3 Pd   -0.01752   -0.01023    0.00996
  4 Pd    0.00572    0.00858    0.01959
  5 Au    0.06428   -0.01152   -0.00892
  6 Pd   -0.00723   -0.01256   -0.01291
  7 Pd    0.02607   -0.00276   -0.01152
  8 Au   -0.01000    0.01499    0.03540
  9 Pd   -0.01610    0.01773    0.03294
 10 Pd   -0.00870    0.00613    0.00258
 11 Pd   -0.01322    0.01612    0.00785
 12 Pd   -0.00937    0.02200    0.02085
 13 Pd   -0.00973   -0.02182    0.00733
 14 Pd    0.02897   -0.00657    0.01345
 15 Pd    0.02355   -0.02035   -0.01670
 16 Au    0.00874   -0.03867   -0.04508
 17 Pd    0.01812    0.03700   -0.00616
 18 Pd   -0.01388   -0.02090    0.00095
 19 Au   -0.01980    0.01107   -0.02013
 20 Pd   -0.03864    0.02230   -0.00657
 21 Pd   -0.02261   -0.00121    0.00864
 22 Pd    0.00002   -0.02789   -0.01523
 23 Au    0.00805   -0.00860   -0.02596
 24 Pd   -0.00610    0.00132    0.01111
 25 Pd    0.00633    0.01039    0.04964
 26 Pd    0.01312   -0.02446    0.00381
 27 Pd    0.03987   -0.00732    0.00145
 28 Au   -0.00679   -0.00978    0.01760
 29 Pd   -0.03122    0.03497   -0.02637
 30 Pd   -0.00713    0.00656   -0.00882
 31 Pd   -0.00582   -0.00080    0.01417
 32 Pd    0.00608   -0.01519   -0.00400
 33 Pd    0.01356    0.00903   -0.02090
 34 Pd   -0.00698   -0.02096    0.02804
 35 Pd   -0.02897    0.01277   -0.01330
 36 Au   -0.00483    0.02343   -0.03408
 37 Pd    0.01294    0.00160    0.00788
 38 Pd    0.01350   -0.00041    0.01749

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.409195   -0.047460   10.086328    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.117542    2.216046   10.180616    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590866    4.068859   10.859363    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.762709    1.847119   10.898467    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247462    3.682573   11.634219    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.472523    1.453441   11.503485    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.920197    3.303164   12.576447    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139754    1.133221   12.552263    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.709358    2.914831   13.347852    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882845    0.735919   13.370933    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.409265    2.585850   14.148316    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609239    0.348320   14.128285    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072428    2.188157   15.009992    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282481    0.004504   14.974817    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767122    1.820997   15.816389    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573867    4.049296   15.811686    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.495128    1.464837   16.593418    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303582    3.665330   16.604108    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239647    1.103084   17.467333    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.001089    3.304278   17.613674    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918709    0.703985   18.271212    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700254    2.912099   18.276642    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567770    0.372708   19.036402    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.419083    2.577327   19.165206    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872765    4.351905   10.117581    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.723046    6.597177   10.086347    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.344273    6.235241   10.878451    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.004540    5.823382   11.645353    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.740869    5.512826   12.530507    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515079    5.140477   13.347728    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180220    4.769162   14.149627    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659937    6.589652   14.997362    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.852983    4.384764   15.017356    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372698    6.203115   15.782914    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.094491    5.843770   16.565624    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779550    5.504762   17.482573    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.436644    5.149480   18.365351    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.126775    4.819579   18.995376    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.900619    6.923569   18.933140    ( 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 08:47:42  -112.690362  -3.47
iter:   2 08:48:29  -112.938247  -3.52  -2.93
iter:   3 08:49:16  -112.693732c -3.78  -2.46
iter:   4 08:50:04  -112.651259c -4.63  -2.90
iter:   5 08:50:50  -112.650637c -5.45  -3.54
iter:   6 08:51:40  -112.650580c -5.76  -3.72
iter:   7 08:52:27  -112.650690c -5.82  -3.80
iter:   8 08:53:13  -112.650767c -6.14  -3.98
iter:   9 08:54:01  -112.650802c -6.38  -4.10c
iter:  10 08:54:47  -112.650570c -6.52  -4.24c
iter:  11 08:55:35  -112.650719c -6.83  -4.16c
iter:  12 08:56:21  -112.650630c -7.18  -4.32c
iter:  13 08:57:08  -112.650600c -7.37  -4.48c
iter:  14 08:57:53  -112.650587c -7.33  -4.61c
iter:  15 08:58:40  -112.650614c -7.54c -4.74c

Converged after 15 iterations.

Dipole moment: (-0.284118, 2.349822, -0.250763) |e|*Ang

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

Kinetic:       -195.740164
Potential:      +28.666951
External:        +0.000000
XC:             +58.245858
Entropy (-ST):   -2.115618
Local:           -2.765450
--------------------------
Free energy:   -113.708423
Extrapolated:  -112.650614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44318    1.40536
  0   291     -0.41262    1.27033
  0   292     -0.39339    1.17911
  0   293     -0.37840    1.10573

  1   290     -0.40278    1.22417
  1   291     -0.39854    1.20396
  1   292     -0.36628    1.04552
  1   293     -0.32840    0.85713


Fermi level: -0.35717

No gap

Forces in eV/Ang:
  0 Au    0.01241   -0.01251   -0.02931
  1 Pd    0.00050   -0.00137    0.00945
  2 Pd    0.01699    0.00247    0.00344
  3 Pd    0.00488   -0.00729    0.01494
  4 Pd    0.00813    0.01827    0.00747
  5 Au    0.01253    0.00263   -0.00927
  6 Pd   -0.01201   -0.00552    0.00116
  7 Pd    0.01443   -0.00004    0.00567
  8 Au   -0.00451   -0.00085    0.00913
  9 Pd   -0.00610    0.01644    0.03139
 10 Pd    0.01665    0.00540    0.00082
 11 Pd   -0.00083   -0.00588   -0.01174
 12 Pd   -0.01255    0.00349    0.00227
 13 Pd    0.00093   -0.01238   -0.00005
 14 Pd    0.00347   -0.00172    0.00899
 15 Pd    0.00732    0.00049   -0.00984
 16 Au    0.00965   -0.01416   -0.01949
 17 Pd    0.00821    0.01176   -0.01223
 18 Pd   -0.00818   -0.01111    0.00487
 19 Au   -0.01040   -0.00422    0.00210
 20 Pd   -0.01849    0.01417    0.00569
 21 Pd   -0.01950   -0.00275    0.00150
 22 Pd   -0.00540   -0.00673   -0.01055
 23 Au    0.00386    0.00093   -0.01703
 24 Pd   -0.00315   -0.00003    0.00669
 25 Pd   -0.00247    0.00384    0.03092
 26 Pd    0.01030   -0.01131    0.00333
 27 Pd    0.01342   -0.00875   -0.00059
 28 Au   -0.00710   -0.00325    0.01484
 29 Pd   -0.00620    0.01872   -0.00331
 30 Pd    0.00063    0.00640   -0.00362
 31 Pd   -0.00625    0.00245    0.00633
 32 Pd   -0.00878   -0.00383   -0.00297
 33 Pd   -0.00406    0.00072   -0.02762
 34 Pd    0.00532   -0.00855    0.01175
 35 Pd   -0.00613    0.00313   -0.00106
 36 Au   -0.01250    0.01591   -0.01833
 37 Pd    0.00437   -0.00177    0.00965
 38 Pd    0.00459   -0.00332    0.00313

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    27.132    27.131   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    122.979   122.979   1.4% ||
Hamiltonian:                                17.591     0.108   0.0% |
 Atomic:                                     3.122     1.716   0.0% |
  XC Correction:                             1.406     1.406   0.0% |
 Calculate atomic Hamiltonians:              8.879     8.879   0.1% |
 Communicate:                                0.216     0.216   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.067     0.067   0.0% |
 XC 3D grid:                                 5.197     5.197   0.1% |
LCAO initialization:                        65.225     0.387   0.0% |
 LCAO eigensolver:                           5.115     0.002   0.0% |
  Calculate projections:                     0.027     0.027   0.0% |
  DenseAtomicCorrection:                     0.029     0.029   0.0% |
  Distribute overlap matrix:                 0.543     0.543   0.0% |
  Orbital Layouts:                           0.350     0.350   0.0% |
  Potential matrix:                          4.106     4.106   0.0% |
  Sum over cells:                            0.059     0.059   0.0% |
 LCAO to grid:                              58.532    58.532   0.7% |
 Set positions (LCAO WFS):                   1.191     0.287   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.607     0.607   0.0% |
  ST tci:                                    0.231     0.231   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.577     0.577   0.0% |
Redistribute:                                0.054     0.054   0.0% |
SCF-cycle:                                8387.610   299.438   3.5% ||
 Davidson:                                6999.350  1376.103  15.9% |-----|
  Apply H:                                 758.662   740.670   8.6% |--|
   HMM T:                                   17.992    17.992   0.2% |
  Subspace diag:                          1242.064     0.064   0.0% |
   calc_h_matrix:                          933.118   173.020   2.0% ||
    Apply H:                               760.098   741.414   8.6% |--|
     HMM T:                                 18.683    18.683   0.2% |
   diagonalize:                             26.370    26.370   0.3% |
   rotate_psi:                             282.512   282.512   3.3% ||
  calc. matrices:                         2598.299  1078.405  12.5% |----|
   Apply H:                               1519.894  1483.818  17.1% |------|
    HMM T:                                  36.076    36.076   0.4% |
  diagonalize:                             520.130   520.130   6.0% |-|
  rotate_psi:                              504.093   504.093   5.8% |-|
 Density:                                  674.459     0.011   0.0% |
  Atomic density matrices:                   2.235     2.235   0.0% |
  Mix:                                     262.339   262.339   3.0% ||
  Multipole moments:                         0.146     0.146   0.0% |
  Pseudo density:                          409.728   409.717   4.7% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              389.228     2.629   0.0% |
  Atomic:                                   60.371    30.149   0.3% |
   XC Correction:                           30.222    30.222   0.3% |
  Calculate atomic Hamiltonians:           202.919   202.919   2.3% ||
  Communicate:                               6.604     6.604   0.1% |
  Poisson:                                   1.574     1.574   0.0% |
  XC 3D grid:                              115.131   115.131   1.3% ||
 Orthonormalize:                            25.134     0.005   0.0% |
  calc_s_matrix:                             3.761     3.761   0.0% |
  inverse-cholesky:                          0.447     0.447   0.0% |
  projections:                              14.442    14.442   0.2% |
  rotate_psi_s:                              6.480     6.480   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      39.790    39.790   0.5% |
-------------------------------------------------------------------
Total:                                              8660.960 100.0%

Memory usage: 930.53 MiB
Date: Mon Mar 27 08:58:56 2023
