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

User:   lacmarco@node028.cluster
Date:   Fri Mar 24 22:22:33 2023
Arch:   x86_64
Pid:    66167
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: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 172.50 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 22:24:27  -141.062115
iter:   2 22:25:15  -130.670953  -1.32  -1.20
iter:   3 22:25:41  -129.502798  -1.35  -1.27
iter:   4 22:26:07  -148.336268  -0.90  -1.31
iter:   5 22:26:38  -121.339087  -0.91  -1.30
iter:   6 22:27:05  -112.137040  -1.66  -1.70
iter:   7 22:27:38  -110.349427  -2.22  -1.78
iter:   8 22:28:09  -110.326450  -1.96  -1.87
iter:   9 22:29:04  -109.452903  -2.40  -1.94
iter:  10 22:29:46  -109.083915  -3.11  -2.06
iter:  11 22:30:23  -109.051441  -3.19  -2.12
iter:  12 22:30:56  -108.819456c -2.69  -2.16
iter:  13 22:31:36  -108.813154c -3.03  -2.34
iter:  14 22:32:08  -108.723827c -3.72  -2.38
iter:  15 22:32:49  -108.669775c -3.45  -2.49
iter:  16 22:33:21  -108.637485c -3.29  -2.62
iter:  17 22:34:01  -108.631975c -3.91  -2.89
iter:  18 22:34:29  -108.630340c -4.42  -3.02
iter:  19 22:35:05  -108.629415c -4.52  -3.05
iter:  20 22:35:39  -108.628798c -4.81  -3.21
iter:  21 22:36:24  -108.628518c -5.37  -3.24
iter:  22 22:37:01  -108.627786c -5.34  -3.36
iter:  23 22:37:47  -108.627920c -5.56  -3.54
iter:  24 22:38:23  -108.627414c -5.59  -3.69
iter:  25 22:39:08  -108.627348c -6.41  -3.92
iter:  26 22:39:46  -108.627393c -6.30  -3.98
iter:  27 22:40:31  -108.626956c -6.23  -4.03c
iter:  28 22:41:14  -108.627200c -6.63  -3.94
iter:  29 22:41:54  -108.627249c -6.97  -4.30c
iter:  30 22:42:39  -108.627291c -7.06  -4.40c
iter:  31 22:43:16  -108.627286c -7.27  -4.53c
iter:  32 22:44:01  -108.627277c -7.73c -4.59c

Converged after 32 iterations.

Dipole moment: (-1.590027, -0.600068, -0.045686) |e|*Ang

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

Kinetic:       -177.028951
Potential:      +17.132440
External:        +0.000000
XC:             +55.029584
Entropy (-ST):   -2.094802
Local:           -2.712949
--------------------------
Free energy:   -109.674678
Extrapolated:  -108.627277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54109    1.44284
  0   283     -0.48202    1.17850
  0   284     -0.46318    1.08600
  0   285     -0.45391    1.03987

  1   282     -0.52784    1.38808
  1   283     -0.49483    1.23971
  1   284     -0.46455    1.09283
  1   285     -0.44167    0.97867


Fermi level: -0.44593

No gap

Forces in eV/Ang:
  0 Pd    0.28785    0.09725    0.63470
  1 Pd    0.10176   -0.02647    0.43854
  2 Pd    0.00030    0.03672   -0.18696
  3 Pd   -0.01865    0.08036   -0.17181
  4 Pd    0.03030   -0.16963   -0.46274
  5 Pd    0.09893   -0.10698   -0.33624
  6 Pd   -0.19659    0.10490   -0.23773
  7 Pd   -0.26292    0.01100   -0.14319
  8 Au    0.01803   -0.02009   -0.01443
  9 Au   -0.20364    0.02931   -0.04926
 10 Pd    0.13048   -0.29898    0.16508
 11 Pd    0.28619    0.08332    0.05680
 12 Pd   -0.07821   -0.12572    0.04960
 13 Pd    0.16629    0.19933   -0.13238
 14 Pd   -0.05811    0.08251    0.27729
 15 Pd   -0.05863    0.03727    0.24140
 16 Pd   -0.00851    0.11757   -0.30023
 17 Pd   -0.06797   -0.27567   -0.09129
 18 Pd    0.30308   -0.00874    0.07402
 19 Pd    0.25731   -0.24568    0.21841
 20 Pd   -0.17175   -0.04656   -0.16541
 21 Pd   -0.20416    0.08997   -0.17357
 22 Au   -0.15997    0.27011    0.39340
 23 Au   -0.02831   -0.00688    0.14916
 24 Pd   -0.04460    0.00557    0.27938
 25 Pd   -0.11021   -0.05888   -0.03895
 26 Pd    0.11088    0.00873   -0.22594
 27 Pd   -0.05727   -0.00560   -0.39167
 28 Pd   -0.31762    0.04341   -0.09774
 29 Au    0.02675   -0.02105   -0.02279
 30 Au    0.14003   -0.12685   -0.19026
 31 Pd   -0.17254    0.06241    0.25048
 32 Pd    0.12906    0.02422    0.02529
 33 Pd   -0.30766    0.11532   -0.00386
 34 Au    0.51968    0.17138    0.32283
 35 Pd    0.26971   -0.05421   -0.02337
 36 Pd   -0.27924    0.11132   -0.12750
 37 Au   -0.06505   -0.18249    0.06443

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308432    0.009725   10.132484    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084655    2.195564   10.112868    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587429    4.033727   10.869543    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790702    1.839879   10.871058    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282677    3.646723   11.661191    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494708    1.454777   11.673840    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952237    3.307807   12.502916    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150771    1.100205   12.512370    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.691786    2.928939   13.344471    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.874787    0.735668   13.340988    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395280    2.534682   14.181647    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616018    0.374701   14.170819    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066659    2.185640   14.989324    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296276    0.019933   14.971126    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786756    1.840094   15.831318    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581536    4.033781   15.827730    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483964    1.477231   16.592791    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272850    3.636119   16.613685    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207371    1.098231   17.449442    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997627    3.272749   17.463880    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877976    0.728081   18.244723    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669567    2.939946   18.243908    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.571402    0.393380   19.119830    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.379400    2.563892   19.095405    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864852    4.396980   10.096952    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.653122    6.588747   10.065119    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.393319    6.229139   10.865645    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.068752    5.861338   11.668297    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734965    5.499870   12.516915    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.487490    5.127055   13.343635    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.191066    4.750107   14.146113    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646890    6.600875   15.009413    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882218    4.398845   14.986893    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.351465    6.239798   15.803204    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.126447    5.879036   16.655097    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793699    5.490108   17.439702    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456891    5.140292   18.248514    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.170558    4.744543   19.086932    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 22:45:20  -117.267438  -1.43
iter:   2 22:46:03  -160.837710  -0.99  -1.74
iter:   3 22:46:48  -113.833199  -1.61  -1.37
iter:   4 22:47:33  -109.870009  -2.07  -1.97
iter:   5 22:48:12  -109.459178  -2.93  -2.29
iter:   6 22:48:58  -109.337343  -2.88  -2.36
iter:   7 22:49:37  -108.937439  -3.27  -2.31
iter:   8 22:50:23  -108.900819  -3.45  -2.66
iter:   9 22:51:02  -108.885928c -4.05  -2.78
iter:  10 22:51:48  -108.880569c -3.94  -2.88
iter:  11 22:52:26  -108.878421c -4.49  -3.00
iter:  12 22:53:11  -108.882065c -4.80  -3.08
iter:  13 22:53:56  -108.876257c -4.92  -3.00
iter:  14 22:54:35  -108.873743c -4.67  -3.21
iter:  15 22:55:20  -108.874297c -4.95  -3.37
iter:  16 22:55:58  -108.873951c -5.37  -3.53
iter:  17 22:56:44  -108.873451c -5.31  -3.63
iter:  18 22:57:22  -108.874891c -5.64  -3.71
iter:  19 22:58:08  -108.873122c -5.90  -3.61
iter:  20 22:58:52  -108.873427c -6.17  -3.79
iter:  21 22:59:33  -108.873266c -6.39  -3.88
iter:  22 23:00:21  -108.873083c -6.31  -3.96
iter:  23 23:01:01  -108.873104c -6.46  -4.01c
iter:  24 23:01:48  -108.873035c -6.70  -4.09c
iter:  25 23:02:27  -108.873695c -6.43  -4.11c
iter:  26 23:03:14  -108.873293c -7.00  -4.09c
iter:  27 23:04:01  -108.873326c -6.97  -4.41c
iter:  28 23:04:41  -108.873305c -7.07  -4.49c
iter:  29 23:05:28  -108.873242c -7.41c -4.61c

Converged after 29 iterations.

Dipole moment: (-1.381099, -1.643148, 0.085343) |e|*Ang

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

Kinetic:       -184.881174
Potential:      +23.994975
External:        +0.000000
XC:             +55.776676
Entropy (-ST):   -2.089310
Local:           -2.719065
--------------------------
Free energy:   -109.917897
Extrapolated:  -108.873242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54410    1.42570
  0   283     -0.49124    1.18805
  0   284     -0.47233    1.09546
  0   285     -0.45359    1.00205

  1   282     -0.53145    1.37254
  1   283     -0.50082    1.23379
  1   284     -0.47084    1.08808
  1   285     -0.44500    0.95912


Fermi level: -0.45318

No gap

Forces in eV/Ang:
  0 Pd    0.18414    0.04640    0.22920
  1 Pd    0.08954   -0.03442    0.14943
  2 Pd    0.02067    0.03493   -0.07956
  3 Pd    0.04798    0.01194   -0.06377
  4 Pd   -0.12700   -0.02320   -0.26800
  5 Pd   -0.09311    0.04591   -0.20803
  6 Pd   -0.03782   -0.00521    0.02965
  7 Pd   -0.07984    0.06186    0.08890
  8 Au    0.02119   -0.03880   -0.04074
  9 Au   -0.01686   -0.00535    0.00286
 10 Pd    0.01731    0.04835   -0.10431
 11 Pd    0.01074   -0.04568   -0.06770
 12 Pd    0.06735    0.02351   -0.01899
 13 Pd    0.04277   -0.06869   -0.00876
 14 Pd   -0.03851    0.00554   -0.06022
 15 Pd    0.02877   -0.00032   -0.05598
 16 Pd   -0.00892   -0.09887    0.08169
 17 Pd    0.09996    0.05762   -0.00663
 18 Pd    0.07065    0.07836    0.13289
 19 Pd    0.01520   -0.00393    0.14013
 20 Pd   -0.03108   -0.01504    0.06383
 21 Pd   -0.02511    0.00280    0.02422
 22 Au   -0.09997    0.07674    0.09972
 23 Au   -0.08828   -0.01264    0.01192
 24 Pd    0.00188   -0.04149    0.06124
 25 Pd    0.05806   -0.06239   -0.01184
 26 Pd    0.00553    0.03799   -0.09040
 27 Pd   -0.19817   -0.06038   -0.14835
 28 Pd   -0.07120    0.01600    0.03190
 29 Au    0.02423   -0.02079   -0.06792
 30 Au    0.04598    0.04913    0.03171
 31 Pd   -0.04670   -0.03115   -0.06679
 32 Pd   -0.01243   -0.02827   -0.01971
 33 Pd    0.11694    0.00198    0.03288
 34 Au    0.02610    0.06794    0.16971
 35 Pd    0.11315   -0.03830    0.09557
 36 Pd   -0.01721    0.05722   -0.00614
 37 Au   -0.11739   -0.09309   -0.10572

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.336515    0.017295   10.172967    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097547    2.190861   10.139757    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589940    4.038697   10.856157    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796146    1.842933   10.859890    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267885    3.640517   11.619443    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485399    1.458203   11.641893    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943720    3.309275   12.501756    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135832    1.107925   12.520284    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.694716    2.923834   13.339244    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.868669    0.735605   13.340349    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399988    2.534563   14.172303    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.623045    0.370829   14.163747    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073259    2.185975   14.988014    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304788    0.015593   14.967417    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780925    1.842416   15.829564    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583851    4.034487   15.825772    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482713    1.467596   16.596690    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283609    3.637591   16.611056    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.221999    1.107556   17.467034    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004616    3.267359   17.485238    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870773    0.725326   18.249153    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662439    2.942085   18.243373    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.556082    0.408087   19.139789    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.368132    2.562223   19.099834    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864187    4.392061   10.109965    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657957    6.580005   10.062905    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.396208    6.233919   10.850166    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.043581    5.853905   11.642476    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.719980    5.502678   12.518828    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.490963    5.124114   13.334944    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.199442    4.753526   14.146153    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.637777    6.598347   15.006325    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883293    4.395901   14.985010    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.359489    6.242345   15.807113    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.140007    5.890700   16.682130    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.812812    5.484380   17.450821    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.449219    5.149457   18.245220    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.155025    4.729607   19.075404    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 23:06:35  -111.299411  -1.98
iter:   2 23:07:15  -129.188186  -1.54  -2.01
iter:   3 23:08:00  -110.504870  -2.11  -1.61
iter:   4 23:08:35  -109.063439  -2.66  -2.23
iter:   5 23:09:18  -108.993611  -3.53  -2.69
iter:   6 23:09:53  -108.984446c -3.66  -2.82
iter:   7 23:10:36  -108.962270c -4.30  -2.88
iter:   8 23:11:11  -108.956589c -4.55  -3.02
iter:   9 23:11:54  -108.950941c -4.47  -3.13
iter:  10 23:12:29  -108.950763c -5.10  -3.36
iter:  11 23:13:13  -108.949669c -5.25  -3.42
iter:  12 23:13:48  -108.949730c -5.04  -3.45
iter:  13 23:14:31  -108.948587c -5.63  -3.72
iter:  14 23:15:06  -108.948985c -6.01  -3.71
iter:  15 23:15:53  -108.948248c -5.83  -3.88
iter:  16 23:16:43  -108.948468c -6.11  -4.00c
iter:  17 23:17:25  -108.948485c -6.48  -4.19c
iter:  18 23:18:14  -108.948502c -6.69  -4.28c
iter:  19 23:18:57  -108.948498c -6.94  -4.41c
iter:  20 23:19:45  -108.948383c -6.96  -4.53c
iter:  21 23:20:35  -108.948522c -7.52c -4.56c

Converged after 21 iterations.

Dipole moment: (-1.700251, -1.566724, 0.082200) |e|*Ang

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

Kinetic:       -186.811580
Potential:      +25.517429
External:        +0.000000
XC:             +56.096759
Entropy (-ST):   -2.076005
Local:           -2.713127
--------------------------
Free energy:   -109.986525
Extrapolated:  -108.948522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54971    1.42203
  0   283     -0.49982    1.19805
  0   284     -0.47776    1.09019
  0   285     -0.46094    1.00633

  1   282     -0.53324    1.35209
  1   283     -0.51145    1.25323
  1   284     -0.47992    1.10087
  1   285     -0.45267    0.96496


Fermi level: -0.45968

No gap

Forces in eV/Ang:
  0 Pd    0.11103    0.01544    0.02751
  1 Pd    0.07677   -0.04623    0.03259
  2 Pd   -0.01897    0.03508   -0.03597
  3 Pd    0.03384   -0.00779   -0.00496
  4 Pd   -0.08450    0.02179   -0.12201
  5 Pd   -0.08471    0.04722   -0.11531
  6 Pd   -0.00550    0.00011    0.08731
  7 Pd   -0.01811    0.03446    0.15465
  8 Au    0.00812   -0.00963   -0.05964
  9 Au    0.02363   -0.02812   -0.04793
 10 Pd   -0.01119    0.06331   -0.05754
 11 Pd   -0.01105   -0.01245   -0.06903
 12 Pd    0.01268    0.03574    0.02606
 13 Pd   -0.04618   -0.02642    0.06249
 14 Pd    0.01020   -0.03372   -0.04720
 15 Pd    0.06350   -0.03185   -0.07903
 16 Pd    0.03483   -0.03617    0.04435
 17 Pd    0.04034    0.02076   -0.03039
 18 Pd   -0.01270    0.04657    0.06629
 19 Pd   -0.00819    0.06081    0.05103
 20 Pd    0.03121   -0.00307    0.03639
 21 Pd    0.02822   -0.01708    0.02271
 22 Au   -0.07884   -0.00399    0.05247
 23 Au   -0.09117   -0.00298   -0.02898
 24 Pd    0.01980   -0.02908    0.01572
 25 Pd    0.09557   -0.03215    0.04674
 26 Pd   -0.05725    0.03985   -0.05709
 27 Pd   -0.13913   -0.06882   -0.01645
 28 Pd   -0.00656   -0.00735   -0.00390
 29 Au    0.02625    0.00280   -0.05623
 30 Au   -0.01610    0.03938    0.00287
 31 Pd    0.03520   -0.04095   -0.03107
 32 Pd   -0.02680   -0.01469    0.05881
 33 Pd    0.08063   -0.00549    0.00451
 34 Au    0.04143    0.03954    0.08300
 35 Pd   -0.00933   -0.01337    0.03170
 36 Pd    0.05558   -0.00028    0.01186
 37 Au   -0.10557   -0.03069   -0.04818

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.370353    0.024287   10.202918    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116947    2.180877   10.162348    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587666    4.047062   10.842084    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803575    1.844053   10.852125    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248627    3.639144   11.575851    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469248    1.465710   11.605115    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936440    3.311544   12.512214    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.122966    1.116784   12.547020    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.697466    2.919992   13.326995    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.867085    0.731305   13.331207    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401962    2.540352   14.161812    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.628435    0.368651   14.150388    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076569    2.190094   14.992743    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302836    0.012769   14.974454    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779548    1.838918   15.825453    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594488    4.029971   15.815621    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487999    1.459835   16.600737    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293297    3.637154   16.603459    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230194    1.118733   17.485947    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010007    3.271646   17.505316    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870588    0.723030   18.254248    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.661251    2.941454   18.244187    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.534487    0.417247   19.162444    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.348093    2.560989   19.099001    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866562    4.385417   10.121982    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674105    6.570379   10.069354    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.389402    6.242565   10.831113    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009825    5.839433   11.623773    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.708159    5.503180   12.517284    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.497120    5.123158   13.321854    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.202097    4.759381   14.143553    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.637550    6.591506   15.004013    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881262    4.392725   14.994668    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371073    6.244237   15.809257    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.160487    5.904488   16.711411    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.822692    5.479119   17.459909    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.451231    5.154610   18.243931    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.130379    4.715925   19.064048    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 23:21:45  -110.316434  -1.96
iter:   2 23:22:25  -117.223861  -1.95  -2.14
iter:   3 23:23:13  -109.516938  -2.29  -1.82
iter:   4 23:23:52  -109.029948  -3.13  -2.40
iter:   5 23:24:35  -109.054655  -3.60  -2.85
iter:   6 23:25:11  -109.005629c -4.21  -2.73
iter:   7 23:25:51  -109.003163c -4.43  -3.03
iter:   8 23:26:25  -108.997878c -4.36  -3.09
iter:   9 23:27:04  -108.995610c -4.77  -3.30
iter:  10 23:27:35  -108.994960c -5.03  -3.47
iter:  11 23:28:34  -108.994767c -5.44  -3.57
iter:  12 23:29:37  -108.994343c -5.55  -3.52
iter:  13 23:30:28  -108.994098c -5.57  -3.77
iter:  14 23:31:14  -108.994186c -5.91  -3.96
iter:  15 23:31:54  -108.994138c -6.28  -4.14c
iter:  16 23:32:35  -108.994319c -6.52  -4.20c
iter:  17 23:33:19  -108.994260c -6.68  -4.26c
iter:  18 23:34:09  -108.994194c -6.95  -4.34c
iter:  19 23:34:58  -108.994423c -7.14  -4.32c
iter:  20 23:35:45  -108.994289c -7.30  -4.41c
iter:  21 23:36:29  -108.994323c -7.23  -4.55c
iter:  22 23:37:10  -108.994363c -7.52c -4.78c

Converged after 22 iterations.

Dipole moment: (-2.550948, -1.510774, 0.081937) |e|*Ang

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

Kinetic:       -188.683660
Potential:      +27.040129
External:        +0.000000
XC:             +56.377780
Entropy (-ST):   -2.059566
Local:           -2.698830
--------------------------
Free energy:   -110.024146
Extrapolated:  -108.994363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55950    1.42352
  0   283     -0.51363    1.21902
  0   284     -0.48471    1.07786
  0   285     -0.47410    1.02493

  1   282     -0.53827    1.33263
  1   283     -0.52442    1.26971
  1   284     -0.49271    1.11744
  1   285     -0.46338    0.97135


Fermi level: -0.46911

No gap

Forces in eV/Ang:
  0 Pd    0.03106   -0.01101   -0.04414
  1 Pd    0.03486   -0.03890   -0.01277
  2 Pd   -0.02781   -0.00109   -0.03125
  3 Pd    0.00585   -0.00256   -0.00619
  4 Pd   -0.00714   -0.00549   -0.01842
  5 Pd    0.01934   -0.00133   -0.03071
  6 Pd    0.01084   -0.00495    0.08352
  7 Pd   -0.00601   -0.01136    0.06890
  8 Au   -0.02549    0.03460   -0.00722
  9 Au    0.01482    0.01280    0.02327
 10 Pd   -0.04281    0.04386   -0.01688
 11 Pd   -0.02231    0.04284   -0.03947
 12 Pd    0.00818   -0.01269    0.05719
 13 Pd   -0.04533   -0.00355    0.07771
 14 Pd    0.03656   -0.03193   -0.03511
 15 Pd    0.02786   -0.02610   -0.04280
 16 Pd    0.01527   -0.00134    0.00482
 17 Pd    0.00391    0.01771   -0.02756
 18 Pd   -0.00118    0.02521    0.01154
 19 Pd   -0.01022    0.03734   -0.00770
 20 Pd    0.02695    0.01180   -0.00180
 21 Pd    0.02992   -0.00715   -0.01395
 22 Au   -0.01897   -0.05235    0.00322
 23 Au   -0.06201   -0.01573   -0.02576
 24 Pd    0.00140   -0.00521   -0.02214
 25 Pd    0.04502    0.00837    0.02186
 26 Pd   -0.04052    0.00676   -0.05746
 27 Pd   -0.00371   -0.01095    0.02279
 28 Pd   -0.00118   -0.00365    0.03350
 29 Au   -0.00120    0.02292   -0.02885
 30 Au   -0.03910    0.02350    0.02659
 31 Pd    0.04534   -0.01584   -0.01014
 32 Pd    0.01033   -0.00955    0.04382
 33 Pd    0.05500   -0.01273   -0.01576
 34 Au   -0.04457    0.01162    0.02291
 35 Pd    0.00455    0.00401   -0.00577
 36 Pd    0.01940   -0.03833   -0.01240
 37 Au   -0.04384    0.01808    0.01865

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.383418    0.025067   10.208054    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.126095    2.173785   10.168341    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584026    4.048893   10.833975    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806017    1.844444   10.848480    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243194    3.637132   11.560938    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468404    1.466807   11.591093    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935214    3.311736   12.523689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.117874    1.117594   12.560486    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695037    2.923171   13.323515    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.867515    0.732291   13.332438    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397714    2.545977   14.157511    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.628011    0.373563   14.142675    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078569    2.188842   15.000758    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298099    0.012001   14.984684    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783201    1.834774   15.820964    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599816    4.026107   15.809044    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490650    1.457783   16.601535    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296244    3.638673   16.598209    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.233693    1.124645   17.492452    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011024    3.275836   17.510364    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872765    0.723739   18.254819    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663551    2.940914   18.242010    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.526579    0.414356   19.169659    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.335779    2.558616   19.096471    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866936    4.383200   10.123238    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682606    6.568827   10.072848    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383765    6.245334   10.818559    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.001173    5.834925   11.619924    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.703687    5.503200   12.521169    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.498398    5.125547   13.315140    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.198818    4.763285   14.145943    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.641853    6.588311   15.002766    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882708    4.390777   15.001679    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379831    6.243520   15.807992    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.161043    5.909857   16.722694    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.827536    5.478043   17.461698    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.452461    5.151833   18.241465    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.119079    4.713973   19.063590    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 23:38:18  -109.117803  -2.73
iter:   2 23:39:02  -109.811478  -3.02  -2.66
iter:   3 23:39:43  -109.075816  -3.31  -2.26
iter:   4 23:40:28  -109.010087  -4.16  -2.74
iter:   5 23:41:12  -109.009194c -4.73  -3.32
iter:   6 23:41:55  -109.007812c -4.93  -3.40
iter:   7 23:42:34  -109.007311c -5.10  -3.54
iter:   8 23:43:25  -109.007349c -5.45  -3.65
iter:   9 23:44:01  -109.006624c -5.69  -3.80
iter:  10 23:44:40  -109.007261c -5.95  -3.85
iter:  11 23:45:27  -109.006903c -6.27  -3.95
iter:  12 23:45:59  -109.006869c -6.06  -4.06c
iter:  13 23:46:32  -109.006884c -6.59  -4.27c
iter:  14 23:47:11  -109.006744c -6.81  -4.31c
iter:  15 23:47:40  -109.006790c -7.04  -4.38c
iter:  16 23:48:12  -109.006629c -7.15  -4.46c
iter:  17 23:48:52  -109.006751c -7.42c -4.44c

Converged after 17 iterations.

Dipole moment: (-3.011951, -1.407273, 0.073347) |e|*Ang

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

Kinetic:       -189.271313
Potential:      +27.502672
External:        +0.000000
XC:             +56.479196
Entropy (-ST):   -2.052800
Local:           -2.690906
--------------------------
Free energy:   -110.033151
Extrapolated:  -109.006751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56398    1.42560
  0   283     -0.51894    1.22534
  0   284     -0.48847    1.07681
  0   285     -0.47956    1.03237

  1   282     -0.54146    1.32919
  1   283     -0.52910    1.27300
  1   284     -0.49837    1.12578
  1   285     -0.46841    0.97665


Fermi level: -0.47308

No gap

Forces in eV/Ang:
  0 Pd    0.00252   -0.01559   -0.03779
  1 Pd    0.00850   -0.01324    0.00040
  2 Pd   -0.01417   -0.01509   -0.00357
  3 Pd    0.00324    0.00400    0.01008
  4 Pd    0.02643   -0.00425    0.02346
  5 Pd    0.02730   -0.01189    0.00532
  6 Pd   -0.01363   -0.00244    0.02470
  7 Pd    0.00644   -0.01822    0.01099
  8 Au   -0.00761    0.03197   -0.02842
  9 Au    0.00272    0.00987    0.00397
 10 Pd   -0.01240    0.01647   -0.01106
 11 Pd   -0.00627    0.02077   -0.03586
 12 Pd   -0.01509   -0.00668    0.03511
 13 Pd   -0.02082    0.00064    0.04737
 14 Pd    0.02692   -0.01029    0.00589
 15 Pd    0.00622    0.00090   -0.01087
 16 Pd    0.00404    0.01218   -0.00468
 17 Pd   -0.00717    0.00075    0.00607
 18 Pd   -0.00426   -0.00412    0.00434
 19 Pd    0.00142    0.02313   -0.01550
 20 Pd    0.01767    0.00942   -0.02230
 21 Pd   -0.00220   -0.00795   -0.02899
 22 Au   -0.00720   -0.03819   -0.00748
 23 Au   -0.01793   -0.01095   -0.01671
 24 Pd   -0.01232    0.00339   -0.00398
 25 Pd   -0.00242    0.01467    0.01898
 26 Pd    0.00054   -0.00966   -0.01888
 27 Pd    0.02560    0.00477    0.02986
 28 Pd    0.00150    0.00919    0.01466
 29 Au    0.00166    0.02072   -0.04173
 30 Au   -0.01068    0.00340    0.00213
 31 Pd    0.02424   -0.00663    0.01562
 32 Pd   -0.01304    0.01243    0.04033
 33 Pd    0.00836   -0.00294   -0.01329
 34 Au   -0.01813   -0.00332    0.00805
 35 Pd   -0.00704    0.01539   -0.02265
 36 Pd   -0.00906   -0.02962   -0.02532
 37 Au   -0.01816    0.00114    0.03343

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.387122    0.023298   10.204724    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129485    2.170364   10.170017    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581439    4.047395   10.831495    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807149    1.845063   10.848822    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245016    3.636090   11.560011    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471500    1.465676   11.588138    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.933145    3.311368   12.529722    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.117426    1.115573   12.565234    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693529    2.927973   13.318947    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.868002    0.733824   13.333380    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395097    2.549725   14.154643    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.626956    0.377214   14.136006    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077361    2.187788   15.007066    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294407    0.011546   14.993211    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787445    1.832485   15.820342    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601911    4.025353   15.805843    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491705    1.458492   16.601556    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296360    3.639506   16.597868    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.234047    1.125718   17.494889    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011345    3.279881   17.509824    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875522    0.725116   18.252336    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663793    2.939729   18.237885    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.523653    0.408809   19.170391    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.330396    2.556590   19.093693    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865415    4.383012   10.123028    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684406    6.570238   10.076040    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382567    6.244789   10.813061    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.002015    5.834388   11.622646    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.702790    5.504453   12.524195    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.498941    5.128742   13.307968    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.196767    4.764850   14.147033    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.645899    6.586607   15.004137    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881255    4.391844   15.008387    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.383496    6.242905   15.806081    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.158467    5.910754   16.726674    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.828025    5.479715   17.459489    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.451587    5.147459   18.237621    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.113841    4.713483   19.067483    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 23:49:36  -109.058925  -3.29
iter:   2 23:50:17  -110.268120  -3.10  -2.80
iter:   3 23:50:46  -109.014688  -3.46  -2.15
iter:   4 23:51:32  -109.012018  -4.44  -3.41
iter:   5 23:52:02  -109.011589c -5.29  -3.52
iter:   6 23:52:34  -109.011484c -5.52  -3.64
iter:   7 23:53:05  -109.011392c -5.58  -3.78
iter:   8 23:53:39  -109.011813c -6.00  -3.95
iter:   9 23:54:22  -109.011264c -6.25  -4.03c
iter:  10 23:54:52  -109.011632c -6.46  -4.12c
iter:  11 23:55:26  -109.011439c -6.64  -4.20c
iter:  12 23:56:24  -109.011333c -6.77  -4.38c
iter:  13 23:57:12  -109.011322c -7.20  -4.62c
iter:  14 23:57:51  -109.011270c -7.42c -4.70c

Converged after 14 iterations.

Dipole moment: (-3.189914, -1.287290, 0.060131) |e|*Ang

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

Kinetic:       -189.199390
Potential:      +27.437807
External:        +0.000000
XC:             +56.465837
Entropy (-ST):   -2.051788
Local:           -2.689631
--------------------------
Free energy:   -110.037164
Extrapolated:  -109.011270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56467    1.42745
  0   283     -0.51903    1.22465
  0   284     -0.48861    1.07631
  0   285     -0.47982    1.03251

  1   282     -0.54127    1.32729
  1   283     -0.52918    1.27227
  1   284     -0.49908    1.12811
  1   285     -0.46871    0.97697


Fermi level: -0.47332

No gap

Forces in eV/Ang:
  0 Pd    0.00037   -0.01113   -0.00441
  1 Pd    0.00085   -0.00156    0.01319
  2 Pd    0.00218   -0.00807   -0.01394
  3 Pd    0.00373    0.00020    0.00662
  4 Pd    0.01727   -0.00542    0.01065
  5 Pd    0.01857   -0.00768    0.00186
  6 Pd   -0.00845   -0.00078    0.00936
  7 Pd   -0.00358   -0.01446    0.00402
  8 Au   -0.00635    0.01759   -0.00068
  9 Au   -0.00397    0.02074    0.00869
 10 Pd    0.00035   -0.00269   -0.00407
 11 Pd    0.00681    0.01692   -0.01729
 12 Pd   -0.00758   -0.01089    0.01294
 13 Pd   -0.00024    0.01165    0.01574
 14 Pd    0.00880    0.00663   -0.01446
 15 Pd   -0.00037    0.00634   -0.02559
 16 Pd   -0.00150    0.00135   -0.01314
 17 Pd   -0.00336   -0.00323    0.01375
 18 Pd    0.00187   -0.00571    0.01103
 19 Pd   -0.00315    0.00668   -0.00159
 20 Pd    0.00810    0.00256   -0.01518
 21 Pd   -0.00778   -0.00994   -0.01558
 22 Au   -0.00261   -0.01197   -0.00528
 23 Au   -0.00488   -0.01674   -0.00181
 24 Pd   -0.01068    0.00046    0.01721
 25 Pd   -0.00825    0.00142    0.01684
 26 Pd    0.01556   -0.00881   -0.01801
 27 Pd    0.02024    0.01184    0.01084
 28 Pd   -0.01231    0.00828    0.01564
 29 Au    0.00474    0.01145   -0.01857
 30 Au   -0.00286   -0.00058   -0.00094
 31 Pd    0.00577    0.00231    0.00151
 32 Pd   -0.00357   -0.00073    0.00925
 33 Pd   -0.00138    0.00198   -0.01831
 34 Au   -0.00890   -0.00052    0.01801
 35 Pd   -0.00187    0.01319   -0.00973
 36 Pd   -0.01340   -0.01016   -0.02097
 37 Au   -0.00697   -0.01047    0.02453

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.640    17.640   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     71.322    71.322   1.2% |
Hamiltonian:                                14.865     0.081   0.0% |
 Atomic:                                     3.589     2.853   0.0% |
  XC Correction:                             0.736     0.736   0.0% |
 Calculate atomic Hamiltonians:              6.024     6.024   0.1% |
 Communicate:                                0.770     0.770   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.040     0.040   0.0% |
 XC 3D grid:                                 4.362     4.362   0.1% |
LCAO initialization:                        36.806     0.179   0.0% |
 LCAO eigensolver:                           3.281     0.001   0.0% |
  Calculate projections:                     0.011     0.011   0.0% |
  DenseAtomicCorrection:                     0.010     0.010   0.0% |
  Distribute overlap matrix:                 1.346     1.346   0.0% |
  Orbital Layouts:                           0.125     0.125   0.0% |
  Potential matrix:                          1.772     1.772   0.0% |
  Sum over cells:                            0.016     0.016   0.0% |
 LCAO to grid:                              32.427    32.427   0.6% |
 Set positions (LCAO WFS):                   0.918     0.589   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.222     0.222   0.0% |
  ST tci:                                    0.082     0.082   0.0% |
  mktci:                                     0.024     0.024   0.0% |
PWDescriptor:                                0.522     0.522   0.0% |
Redistribute:                                0.943     0.943   0.0% |
SCF-cycle:                                5559.175   225.764   3.9% |-|
 Davidson:                                4611.701   876.862  15.3% |-----|
  Apply H:                                 496.602   487.180   8.5% |--|
   HMM T:                                    9.421     9.421   0.2% |
  Subspace diag:                           839.188     0.036   0.0% |
   calc_h_matrix:                          621.302   133.105   2.3% ||
    Apply H:                               488.197   478.620   8.4% |--|
     HMM T:                                  9.577     9.577   0.2% |
   diagonalize:                             21.254    21.254   0.4% |
   rotate_psi:                             196.595   196.595   3.4% ||
  calc. matrices:                         1768.827   793.957  13.9% |-----|
   Apply H:                                974.870   956.070  16.7% |------|
    HMM T:                                  18.800    18.800   0.3% |
  diagonalize:                             303.239   303.239   5.3% |-|
  rotate_psi:                              326.983   326.983   5.7% |-|
 Density:                                  431.480     0.006   0.0% |
  Atomic density matrices:                   1.190     1.190   0.0% |
  Mix:                                     166.442   166.442   2.9% ||
  Multipole moments:                         0.095     0.095   0.0% |
  Pseudo density:                          263.747   263.742   4.6% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              274.380     1.641   0.0% |
  Atomic:                                   39.308    20.588   0.4% |
   XC Correction:                           18.720    18.720   0.3% |
  Calculate atomic Hamiltonians:           131.577   131.577   2.3% ||
  Communicate:                               2.318     2.318   0.0% |
  Poisson:                                   1.011     1.011   0.0% |
  XC 3D grid:                               98.525    98.525   1.7% ||
 Orthonormalize:                            15.851     0.002   0.0% |
  calc_s_matrix:                             2.493     2.493   0.0% |
  inverse-cholesky:                          0.628     0.628   0.0% |
  projections:                               9.283     9.283   0.2% |
  rotate_psi_s:                              3.444     3.444   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      28.353    28.353   0.5% |
-------------------------------------------------------------------
Total:                                              5729.627 100.0%

Memory usage: 924.35 MiB
Date: Fri Mar 24 23:58:03 2023
