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

User:   lacmarco@node054.cluster
Date:   Sun Mar 26 23:07:51 2023
Arch:   x86_64
Pid:    85328
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -7870601.771367

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 172.22 MiB
  Calculator: 459.91 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 435
Number of bands in calculation: 348
Number of valence electrons: 573
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Au     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 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     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 Au     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 Pd     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 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     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 Au     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 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    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 23:09:17  -143.035587
iter:   2 23:09:48  -134.063592  -1.27  -1.20
iter:   3 23:10:20  -140.428553  -1.45  -1.26
iter:   4 23:10:51  -131.227520  -1.30  -1.24
iter:   5 23:11:23  -121.013943  -0.69  -1.31
iter:   6 23:11:55  -115.988150  -1.60  -1.64
iter:   7 23:12:26  -111.873885  -1.94  -1.76
iter:   8 23:12:58  -110.358389  -2.05  -1.82
iter:   9 23:13:29  -110.275260  -2.28  -1.94
iter:  10 23:14:00  -110.481549c -2.59  -2.04
iter:  11 23:14:32  -109.827342  -3.07  -2.06
iter:  12 23:15:03  -109.719588  -3.01  -2.16
iter:  13 23:15:35  -109.556399c -2.96  -2.26
iter:  14 23:16:06  -109.494526c -2.99  -2.34
iter:  15 23:16:38  -109.447474c -3.47  -2.47
iter:  16 23:17:10  -109.429855c -3.89  -2.61
iter:  17 23:17:41  -109.449332c -3.51  -2.73
iter:  18 23:18:13  -109.427812c -4.17  -2.77
iter:  19 23:18:45  -109.418624c -4.37  -2.92
iter:  20 23:19:17  -109.413454c -4.78  -3.10
iter:  21 23:19:49  -109.412311c -4.92  -3.31
iter:  22 23:20:21  -109.411400c -5.50  -3.44
iter:  23 23:20:53  -109.411636c -5.55  -3.55
iter:  24 23:21:24  -109.411872c -5.64  -3.63
iter:  25 23:21:56  -109.411622c -6.11  -3.73
iter:  26 23:22:28  -109.412276c -6.12  -3.76
iter:  27 23:23:00  -109.411685c -6.28  -3.77
iter:  28 23:23:32  -109.411436c -6.17  -4.05c
iter:  29 23:24:04  -109.411593c -6.97  -4.15c
iter:  30 23:24:36  -109.411588c -7.09  -4.32c
iter:  31 23:25:08  -109.411488c -7.15  -4.40c
iter:  32 23:25:41  -109.411601c -7.15  -4.43c
iter:  33 23:26:13  -109.411568c -7.84c -4.60c

Converged after 33 iterations.

Dipole moment: (2.080272, 0.303079, -0.112560) |e|*Ang

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

Kinetic:       -183.658666
Potential:      +17.914610
External:        +0.000000
XC:             +60.353437
Entropy (-ST):   -2.222576
Local:           -2.909661
--------------------------
Free energy:   -110.522856
Extrapolated:  -109.411568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.61659    1.53662
  0   285     -0.58424    1.41169
  0   286     -0.55435    1.28047
  0   287     -0.51922    1.11205

  1   284     -0.56934    1.34795
  1   285     -0.54024    1.21427
  1   286     -0.52446    1.13783
  1   287     -0.50345    1.03369


Fermi level: -0.49671

No gap

Forces in eV/Ang:
  0 Pd    0.17353    0.06159    0.55189
  1 Au   -0.06793   -0.11757   -0.22076
  2 Pd    0.00231    0.07134    0.11570
  3 Pd    0.27972   -0.04346    0.03461
  4 Pd   -0.32670    0.09812   -0.20753
  5 Pd   -0.06856   -0.01255   -0.16059
  6 Au   -0.03048    0.06114   -0.06866
  7 Pd   -0.28680   -0.21133    0.09950
  8 Pd    0.32565   -0.14171   -0.02935
  9 Pd    0.09654   -0.19689    0.11969
 10 Pd   -0.05561   -0.06098   -0.07165
 11 Pd    0.02099   -0.02724    0.03940
 12 Pd   -0.06715   -0.32225   -0.04629
 13 Pd   -0.08144    0.17328   -0.05129
 14 Pd    0.02721   -0.15568    0.01166
 15 Pd    0.11522   -0.06728   -0.21279
 16 Pd   -0.11661   -0.28150   -0.14443
 17 Au    0.05319   -0.05200   -0.36849
 18 Pd    0.12996   -0.14438    0.13333
 19 Pd    0.21465   -0.22002    0.36780
 20 Pd    0.12040    0.04781   -0.10546
 21 Pd   -0.12986   -0.18546   -0.05631
 22 Pd   -0.02817    0.08444   -0.23241
 23 Au   -0.23063   -0.24758    0.29645
 24 Pd    0.07346    0.15365    0.09711
 25 Pd    0.03230   -0.19072    0.14197
 26 Pd   -0.06470    0.05734    0.07072
 27 Pd   -0.17236    0.12433   -0.27877
 28 Pd    0.16862    0.19469   -0.12000
 29 Pd    0.03843   -0.00732    0.01439
 30 Pd   -0.25360    0.19466   -0.14073
 31 Pd    0.16614    0.24438   -0.21818
 32 Au   -0.03049   -0.00053   -0.04980
 33 Pd   -0.03674    0.17126   -0.14527
 34 Pd    0.07244    0.36387    0.18523
 35 Au    0.06119    0.16754    0.60483
 36 Pd   -0.18418    0.26089   -0.00394
 37 Au    0.06262    0.15814    0.07936

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297001    0.006159   10.124203    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.067686    2.186454   10.046938    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587630    4.037188   10.899809    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820539    1.827497   10.891700    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246978    3.673498   11.686711    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477959    1.464220   11.691405    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.968848    3.303431   12.519823    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148383    1.077973   12.536639    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.722548    2.916778   13.342979    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904805    0.713048   13.357883    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376670    2.558482   14.157974    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589498    0.363644   14.169080    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067764    2.165987   14.979735    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271503    0.017328   14.979235    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795288    1.816275   15.804756    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598921    4.023326   15.782311    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.473154    1.437324   16.608371    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.284967    3.658486   16.585966    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190059    1.084668   17.455373    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993361    3.275315   17.478819    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907191    0.737519   18.250718    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676997    2.912403   18.255633    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584582    0.374812   19.057248    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.359168    2.539822   19.110135    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876658    4.411788   10.078725    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667374    6.575563   10.083211    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.375761    6.234000   10.895311    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.057244    5.874331   11.679587    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.783589    5.514997   12.514690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488658    5.128428   13.347353    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.151703    4.782258   14.151066    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.680758    6.619073   14.962546    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.866263    4.396370   14.979384    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378557    6.245391   15.789062    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.081724    5.898284   16.641337    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.772847    5.512283   17.502522    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466397    5.155249   18.260870    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.183326    4.778606   19.088425    ( 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 23:27:19  -117.242387  -1.48
iter:   2 23:27:53  -150.769960  -1.16  -1.77
iter:   3 23:28:27  -112.976222  -1.80  -1.43
iter:   4 23:29:02  -110.000860  -2.20  -2.01
iter:   5 23:29:36  -109.842418  -3.08  -2.37
iter:   6 23:30:11  -109.834069c -3.20  -2.45
iter:   7 23:30:45  -109.667055c -3.66  -2.44
iter:   8 23:31:20  -109.634402c -3.43  -2.70
iter:   9 23:31:54  -109.625205c -3.99  -2.88
iter:  10 23:32:29  -109.620681c -4.52  -3.01
iter:  11 23:33:04  -109.620376c -4.93  -3.11
iter:  12 23:33:38  -109.616955c -4.47  -3.15
iter:  13 23:34:14  -109.617595c -4.99  -3.37
iter:  14 23:34:49  -109.617015c -5.48  -3.50
iter:  15 23:35:24  -109.616809c -5.11  -3.61
iter:  16 23:35:59  -109.616423c -5.63  -3.80
iter:  17 23:36:35  -109.616998c -6.00  -3.81
iter:  18 23:37:11  -109.616289c -6.31  -3.83
iter:  19 23:37:46  -109.616429c -6.45  -3.99
iter:  20 23:38:22  -109.616241c -6.49  -4.10c
iter:  21 23:38:57  -109.616242c -6.78  -4.24c
iter:  22 23:39:33  -109.616244c -6.95  -4.32c
iter:  23 23:40:08  -109.616361c -7.00  -4.39c
iter:  24 23:40:42  -109.616227c -7.26  -4.48c
iter:  25 23:41:17  -109.616412c -7.33  -4.38c
iter:  26 23:41:52  -109.616353c -7.57c -4.60c

Converged after 26 iterations.

Dipole moment: (1.880660, -0.509688, -0.015519) |e|*Ang

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

Kinetic:       -191.640455
Potential:      +24.921639
External:        +0.000000
XC:             +61.136716
Entropy (-ST):   -2.216919
Local:           -2.925794
--------------------------
Free energy:   -110.724813
Extrapolated:  -109.616353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.62267    1.52821
  0   285     -0.59210    1.40935
  0   286     -0.56042    1.26958
  0   287     -0.52859    1.11675

  1   284     -0.57916    1.35410
  1   285     -0.54498    1.19664
  1   286     -0.53851    1.16535
  1   287     -0.51304    1.03952


Fermi level: -0.50514

No gap

Forces in eV/Ang:
  0 Pd    0.11976    0.03867    0.27707
  1 Au    0.06051   -0.04734    0.00454
  2 Pd   -0.01986    0.02214    0.02685
  3 Pd    0.04163   -0.00318    0.03315
  4 Pd   -0.07961   -0.02609   -0.16161
  5 Pd   -0.04705    0.00910   -0.13583
  6 Au   -0.07312   -0.03967   -0.06184
  7 Pd   -0.04541    0.07413    0.03035
  8 Pd    0.01955   -0.04858   -0.01041
  9 Pd    0.05313    0.06850   -0.04674
 10 Pd    0.02073   -0.03510   -0.11989
 11 Pd    0.02653   -0.00263   -0.07221
 12 Pd    0.02603   -0.01600   -0.06826
 13 Pd   -0.02993   -0.06572    0.00793
 14 Pd   -0.00086    0.08790   -0.07926
 15 Pd   -0.06028    0.05039    0.00079
 16 Pd    0.04514    0.02085   -0.03950
 17 Au    0.08580   -0.02311    0.10303
 18 Pd    0.04770    0.01288    0.10545
 19 Pd    0.02681    0.00513    0.13908
 20 Pd    0.03330   -0.01764   -0.03049
 21 Pd    0.01945   -0.01513   -0.08609
 22 Pd   -0.05872   -0.00784   -0.09479
 23 Au   -0.07576    0.01930   -0.02821
 24 Pd    0.02536   -0.01545    0.07503
 25 Pd    0.08672    0.00330    0.05127
 26 Pd   -0.04791    0.04687    0.01345
 27 Pd   -0.16633   -0.07438   -0.08058
 28 Pd   -0.01247    0.00232    0.06347
 29 Pd    0.00771   -0.02298    0.01193
 30 Pd    0.01224    0.05890   -0.11106
 31 Pd   -0.04699   -0.07799    0.04133
 32 Au   -0.02510    0.05835    0.12007
 33 Pd   -0.02630   -0.04989   -0.02902
 34 Pd    0.12583    0.00777    0.11156
 35 Au    0.00043    0.00468    0.21658
 36 Pd    0.03457   -0.00279   -0.05191
 37 Au   -0.10163    0.00112   -0.11878

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314227    0.011824   10.166830    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.073523    2.178742   10.043401    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585346    4.041096   10.905087    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.830570    1.826323   10.896221    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.231631    3.672250   11.663957    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471184    1.465055   11.672534    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.959721    3.299911   12.511313    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137778    1.082761   12.542029    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.730841    2.908476   13.341219    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912808    0.717444   13.354614    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378073    2.553247   14.142610    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592992    0.362835   14.161347    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069576    2.158173   14.970886    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266496    0.012823   14.979218    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795689    1.823702   15.795687    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593983    4.027989   15.778482    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.476292    1.434578   16.601082    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.295997    3.654821   16.591243    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198042    1.083515   17.470183    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000458    3.271861   17.501889    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913312    0.736333   18.245203    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676882    2.907212   18.244511    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577185    0.375451   19.041861    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.346043    2.537520   19.112294    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880982    4.412811   10.089303    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678128    6.572434   10.091833    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368957    6.240547   10.898190    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.034584    5.867910   11.665010    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.785236    5.518858   12.519913    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490270    5.125601   13.349015    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.148462    4.792745   14.135464    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.678315    6.614441   14.963366    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.862761    4.403195   14.992531    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374799    6.242704   15.782986    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097798    5.905901   16.657818    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.774025    5.515919   17.539039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467052    5.159731   18.254717    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.172575    4.781651   19.075975    ( 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 23:42:44  -111.160764  -2.17
iter:   2 23:43:18  -125.145392  -1.74  -2.11
iter:   3 23:43:53  -110.750461  -2.28  -1.66
iter:   4 23:44:27  -109.711948  -2.80  -2.27
iter:   5 23:45:02  -109.691528  -3.58  -2.87
iter:   6 23:45:37  -109.680634c -4.10  -2.97
iter:   7 23:46:12  -109.685349c -4.46  -3.13
iter:   8 23:46:54  -109.675239c -4.53  -3.08
iter:   9 23:47:44  -109.675827c -5.00  -3.37
iter:  10 23:48:34  -109.673848c -5.31  -3.42
iter:  11 23:49:23  -109.673449c -5.19  -3.55
iter:  12 23:50:11  -109.673355c -5.30  -3.73
iter:  13 23:51:00  -109.673261c -6.01  -3.85
iter:  14 23:51:47  -109.673204c -5.91  -3.92
iter:  15 23:52:36  -109.672893c -6.25  -4.14c
iter:  16 23:53:25  -109.673163c -6.41  -4.06c
iter:  17 23:54:13  -109.673065c -6.86  -4.21c
iter:  18 23:55:00  -109.673044c -7.09  -4.33c
iter:  19 23:55:49  -109.673073c -7.09  -4.41c
iter:  20 23:56:37  -109.673020c -7.13  -4.50c
iter:  21 23:57:24  -109.673022c -7.54c -4.75c

Converged after 21 iterations.

Dipole moment: (1.776014, -0.371093, -0.028600) |e|*Ang

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

Kinetic:       -192.001201
Potential:      +25.191275
External:        +0.000000
XC:             +61.147462
Entropy (-ST):   -2.207477
Local:           -2.906820
--------------------------
Free energy:   -110.776760
Extrapolated:  -109.673022

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.62674    1.52594
  0   285     -0.59521    1.40268
  0   286     -0.56535    1.27064
  0   287     -0.53394    1.11991

  1   284     -0.58528    1.36027
  1   285     -0.55069    1.20146
  1   286     -0.54078    1.15344
  1   287     -0.51746    1.03805


Fermi level: -0.50984

No gap

Forces in eV/Ang:
  0 Pd    0.08189   -0.00558    0.09354
  1 Au    0.08592   -0.01748    0.01138
  2 Pd   -0.03269    0.01373   -0.00153
  3 Pd   -0.01986    0.02180   -0.01351
  4 Pd   -0.01756   -0.04155   -0.11978
  5 Pd   -0.02129    0.00618   -0.08860
  6 Au   -0.01854    0.02038    0.03748
  7 Pd    0.01557    0.03687    0.06054
  8 Pd   -0.06351    0.04002    0.01250
  9 Pd   -0.01094    0.04248    0.00350
 10 Pd    0.03372    0.03416   -0.00460
 11 Pd    0.00807    0.01960   -0.03736
 12 Pd    0.00841    0.04137    0.01108
 13 Pd   -0.00283   -0.04600    0.01824
 14 Pd   -0.01358    0.02933   -0.05390
 15 Pd    0.00522    0.02056    0.01822
 16 Pd    0.05716    0.04467   -0.05656
 17 Au    0.04616   -0.02652   -0.04649
 18 Pd    0.03564    0.03572    0.04426
 19 Pd   -0.00359    0.01323    0.04688
 20 Pd    0.00101   -0.02115   -0.03175
 21 Pd    0.03900    0.01183   -0.06059
 22 Pd   -0.03833   -0.00693   -0.05126
 23 Au   -0.04497    0.02849   -0.04870
 24 Pd    0.02741   -0.02472    0.05068
 25 Pd    0.05665    0.02639    0.03666
 26 Pd   -0.03179    0.00691   -0.01574
 27 Pd   -0.07875   -0.08031   -0.00295
 28 Pd   -0.06850   -0.02109    0.07946
 29 Pd   -0.00771   -0.00286    0.00038
 30 Pd    0.03077   -0.03711   -0.00099
 31 Pd   -0.04500   -0.03862    0.05757
 32 Au   -0.05088   -0.00438    0.05470
 33 Pd    0.03851   -0.04860   -0.04440
 34 Pd    0.05935   -0.02336    0.03062
 35 Au   -0.00391   -0.00237    0.12185
 36 Pd    0.02970   -0.04015   -0.04081
 37 Au   -0.08472   -0.00563   -0.04733

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.336161    0.013801   10.204896    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.088819    2.171539   10.041137    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579204    4.045690   10.908267    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.834612    1.828885   10.896138    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.218925    3.666267   11.633368    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464332    1.466212   11.649061    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.952926    3.302700   12.513385    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132733    1.087859   12.555152    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727712    2.910112   13.342228    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915224    0.723492   13.355491    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383379    2.556091   14.135248    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595870    0.365379   14.152893    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070764    2.157917   14.968817    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263142    0.005860   14.981531    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793972    1.829258   15.783691    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594465    4.032213   15.777325    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485285    1.437258   16.587331    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.308285    3.648482   16.580951    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208460    1.087071   17.484582    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005233    3.269939   17.522760    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917276    0.733057   18.236645    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681541    2.904855   18.229801    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567840    0.375631   19.024850    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.330918    2.538160   19.108930    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887983    4.411115   10.102716    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691756    6.573148   10.102806    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360432    6.244830   10.897594    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011159    5.854027   11.655578    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.776834    5.519329   12.533268    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490101    5.123992   13.349878    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.149049    4.793067   14.127723    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.672191    6.609537   14.970275    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.852788    4.405008   15.005687    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379209    6.235967   15.771653    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.114351    5.909545   16.671275    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.774602    5.519011   17.580120    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469791    5.158171   18.245737    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.155582    4.783873   19.064653    ( 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 23:58:37  -110.076184  -2.24
iter:   2 23:59:25  -115.012768  -2.29  -2.42
iter:   3 00:00:12  -109.865802  -2.72  -1.88
iter:   4 00:01:00  -109.715170  -3.42  -2.64
iter:   5 00:01:48  -109.714122c -4.13  -3.11
iter:   6 00:02:37  -109.713237c -4.54  -3.14
iter:   7 00:03:25  -109.709291c -4.57  -3.20
iter:   8 00:04:12  -109.711219c -4.86  -3.46
iter:   9 00:05:01  -109.708979c -5.14  -3.48
iter:  10 00:05:49  -109.708160c -5.46  -3.47
iter:  11 00:06:38  -109.707875c -5.37  -3.70
iter:  12 00:07:25  -109.707737c -5.75  -3.89
iter:  13 00:08:14  -109.707826c -6.04  -3.93
iter:  14 00:09:03  -109.707820c -6.26  -4.13c
iter:  15 00:09:40  -109.708226c -6.30  -4.24c
iter:  16 00:10:14  -109.707840c -6.71  -4.10c
iter:  17 00:10:49  -109.707859c -6.83  -4.38c
iter:  18 00:11:24  -109.707881c -7.21  -4.51c
iter:  19 00:11:59  -109.707821c -7.27  -4.59c
iter:  20 00:12:34  -109.707840c -7.39  -4.63c
iter:  21 00:13:09  -109.707876c -7.64c -4.85c

Converged after 21 iterations.

Dipole moment: (1.707310, -0.132345, -0.052482) |e|*Ang

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

Kinetic:       -191.504138
Potential:      +24.731030
External:        +0.000000
XC:             +61.051920
Entropy (-ST):   -2.195176
Local:           -2.889099
--------------------------
Free energy:   -110.805463
Extrapolated:  -109.707876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.63109    1.51927
  0   285     -0.59982    1.39607
  0   286     -0.57089    1.26763
  0   287     -0.54126    1.12550

  1   284     -0.59179    1.36169
  1   285     -0.55923    1.21272
  1   286     -0.54145    1.12644
  1   287     -0.52334    1.03654


Fermi level: -0.51603

No gap

Forces in eV/Ang:
  0 Pd    0.04415   -0.03039   -0.03618
  1 Au    0.07096    0.00772    0.02639
  2 Pd   -0.02449    0.00156   -0.00532
  3 Pd   -0.04200    0.02498   -0.01829
  4 Pd    0.02356   -0.05250   -0.05665
  5 Pd    0.00564    0.00081    0.00091
  6 Au   -0.01395   -0.00124    0.03143
  7 Pd    0.02940    0.00966    0.04269
  8 Pd   -0.03875    0.05431    0.00373
  9 Pd   -0.04512    0.00041    0.02466
 10 Pd   -0.01864    0.02688   -0.03792
 11 Pd    0.00690    0.03009   -0.03967
 12 Pd    0.01365   -0.00196    0.04904
 13 Pd   -0.00047   -0.00548    0.02023
 14 Pd    0.00413   -0.02614    0.00348
 15 Pd   -0.01276    0.01750    0.01257
 16 Pd    0.02566    0.01002   -0.02639
 17 Au    0.01559    0.00973   -0.01187
 18 Pd    0.00567    0.01725    0.01972
 19 Pd   -0.00701    0.02667    0.00385
 20 Pd   -0.00280   -0.02142   -0.02648
 21 Pd    0.01270    0.01409   -0.04027
 22 Pd   -0.00890   -0.00656   -0.03652
 23 Au    0.00411    0.01952   -0.06044
 24 Pd    0.01617   -0.01091    0.01953
 25 Pd    0.00826    0.02771    0.03561
 26 Pd   -0.00012   -0.01084   -0.02523
 27 Pd   -0.01626   -0.02621    0.02957
 28 Pd   -0.04926    0.00148    0.04524
 29 Pd   -0.00913    0.01596   -0.03338
 30 Pd    0.00904   -0.03410   -0.00427
 31 Pd   -0.02661   -0.02132    0.05485
 32 Au    0.00872   -0.01412    0.07632
 33 Pd    0.05544    0.00790   -0.03524
 34 Pd    0.00519   -0.00635    0.00199
 35 Au   -0.01910   -0.00334    0.02109
 36 Pd    0.01514   -0.03723   -0.03930
 37 Au   -0.04597   -0.01663   -0.00376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.351779    0.011031   10.218525    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.103940    2.169090   10.043004    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573627    4.048025   10.909554    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.832134    1.832879   10.894249    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.215371    3.657210   11.612584    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461985    1.466735   11.639247    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.947602    3.303049   12.517052    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133019    1.090650   12.566122    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.723545    2.916699   13.342706    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910921    0.725230   13.359220    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382252    2.559813   14.125331    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598242    0.370203   14.143852    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073077    2.155373   14.973835    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261132    0.003038   14.984907    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794215    1.827627   15.779507    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592491    4.036347   15.777525    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491578    1.438115   16.578090    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.315770    3.647355   16.575757    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213829    1.089905   17.494065    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007332    3.271957   17.533795    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.919283    0.729052   18.229269    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684237    2.904831   18.218070    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562749    0.375125   19.011794    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.324527    2.539963   19.100647    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893163    4.409738   10.111176    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698470    6.576221   10.112740    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.356788    6.245624   10.894462    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.998342    5.845814   11.654097    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.768183    5.520880   12.543893    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489105    5.125389   13.345641    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.149190    4.790415   14.122231    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666855    6.605272   14.979465    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.850565    4.404462   15.022034    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387748    6.235365   15.762012    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.122348    5.911994   16.678365    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.772415    5.520507   17.602128    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472203    5.153923   18.236667    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.142839    4.783105   19.059393    ( 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 00:14:00  -109.755546  -2.60
iter:   2 00:14:35  -109.855205  -3.39  -2.91
iter:   3 00:15:10  -109.771976c -3.70  -2.65
iter:   4 00:15:44  -109.724421c -4.26  -2.80
iter:   5 00:16:19  -109.723162c -4.70  -3.29
iter:   6 00:16:54  -109.722357c -4.84  -3.37
iter:   7 00:17:28  -109.722090c -5.00  -3.50
iter:   8 00:18:03  -109.722076c -5.30  -3.68
iter:   9 00:18:37  -109.721672c -5.56  -3.78
iter:  10 00:19:12  -109.722175c -5.77  -3.66
iter:  11 00:19:46  -109.721431c -5.89  -3.86
iter:  12 00:20:21  -109.721399c -6.20  -4.08c
iter:  13 00:20:56  -109.721373c -6.44  -4.20c
iter:  14 00:21:31  -109.721326c -6.63  -4.33c
iter:  15 00:22:06  -109.721328c -6.76  -4.46c
iter:  16 00:22:40  -109.721599c -7.05  -4.53c
iter:  17 00:23:14  -109.721359c -7.31  -4.31c
iter:  18 00:23:49  -109.721387c -7.55c -4.59c

Converged after 18 iterations.

Dipole moment: (1.902145, 0.079574, -0.075667) |e|*Ang

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

Kinetic:       -190.604504
Potential:      +23.957878
External:        +0.000000
XC:             +60.897250
Entropy (-ST):   -2.188340
Local:           -2.877842
--------------------------
Free energy:   -110.815557
Extrapolated:  -109.721387

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.63259    1.51545
  0   285     -0.60106    1.39057
  0   286     -0.57275    1.26450
  0   287     -0.54479    1.13037

  1   284     -0.59397    1.36015
  1   285     -0.56327    1.21989
  1   286     -0.54013    1.10743
  1   287     -0.52555    1.03494


Fermi level: -0.51856

No gap

Forces in eV/Ang:
  0 Pd    0.01309   -0.02090   -0.05305
  1 Au    0.02991    0.00256    0.01588
  2 Pd   -0.00351   -0.00299    0.00128
  3 Pd   -0.01141    0.00592    0.01138
  4 Pd    0.02694   -0.02765   -0.01419
  5 Pd    0.00855   -0.01312    0.02423
  6 Au    0.00912    0.00042    0.05123
  7 Pd    0.01054   -0.01828   -0.00536
  8 Pd   -0.03675    0.02958   -0.00464
  9 Pd   -0.01670   -0.01432    0.02130
 10 Pd   -0.01817    0.03009   -0.00518
 11 Pd   -0.01009    0.02032   -0.02791
 12 Pd   -0.00043   -0.00369    0.05516
 13 Pd   -0.00384    0.00759    0.01916
 14 Pd    0.01150   -0.03597    0.01592
 15 Pd    0.02071    0.00449   -0.00439
 16 Pd    0.01196    0.01721   -0.01334
 17 Au   -0.01161    0.01340   -0.02877
 18 Pd   -0.01502    0.01237    0.00746
 19 Pd   -0.01802    0.01101   -0.00338
 20 Pd   -0.00311   -0.00872   -0.00769
 21 Pd   -0.00264    0.00165   -0.01146
 22 Pd    0.01133    0.00054   -0.01051
 23 Au    0.01847   -0.00280   -0.04469
 24 Pd    0.00340    0.00992    0.00598
 25 Pd   -0.01607    0.01080    0.02914
 26 Pd    0.00960   -0.00845   -0.01747
 27 Pd    0.03651    0.01631    0.01214
 28 Pd   -0.02785   -0.00403    0.02009
 29 Pd    0.00257    0.02504   -0.03368
 30 Pd    0.00138   -0.02264    0.00601
 31 Pd    0.00095   -0.00920    0.02862
 32 Au   -0.00009   -0.02360    0.02752
 33 Pd    0.03097    0.00794   -0.03008
 34 Pd   -0.02891    0.00005   -0.00656
 35 Au   -0.01384    0.00870   -0.00521
 36 Pd   -0.00831   -0.01253   -0.03472
 37 Au   -0.00478   -0.01040    0.02156

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.358487    0.007868   10.217233    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.112311    2.168416   10.045636    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571553    4.048410   10.910241    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.830280    1.834677   10.895514    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.217411    3.651011   11.604036    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462120    1.465213   11.638757    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.946889    3.302938   12.524363    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134181    1.089594   12.568496    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717624    2.921965   13.342163    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908038    0.724415   13.362598    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379826    2.564533   14.121278    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597713    0.374109   14.137276    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073813    2.154262   14.981871    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.259893    0.002709   14.988385    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795753    1.823232   15.779825    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594297    4.038403   15.777054    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495215    1.440899   16.573601    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.316857    3.648602   16.571355    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213620    1.092441   17.498313    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005651    3.273991   17.537250    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.919620    0.726721   18.226124    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684810    2.904963   18.212847    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562442    0.374990   19.006335    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.324702    2.540268   19.092339    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.895152    4.410523   10.114759    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698814    6.578507   10.119528    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.356710    6.245081   10.891441    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.998536    5.845162   11.654714    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762086    5.520679   12.549871    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489239    5.128861   13.340238    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.149594    4.787117   14.120821    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665182    6.602290   14.985991    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.849671    4.401643   15.030763    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393842    6.235741   15.755323    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.121616    5.912586   16.680179    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.770038    5.522051   17.608829    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472047    5.151085   18.229332    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.138062    4.781530   19.059905    ( 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 00:24:41  -109.752318  -3.12
iter:   2 00:25:15  -110.173956  -3.44  -2.94
iter:   3 00:25:50  -109.728876  -3.78  -2.38
iter:   4 00:26:24  -109.727775  -4.81  -3.34
iter:   5 00:26:59  -109.727197c -5.17  -3.53
iter:   6 00:27:33  -109.727086c -5.41  -3.58
iter:   7 00:28:08  -109.727020c -5.45  -3.73
iter:   8 00:28:43  -109.727405c -5.79  -3.89
iter:   9 00:29:18  -109.726806c -6.05  -3.92
iter:  10 00:29:53  -109.727059c -6.20  -3.87
iter:  11 00:30:28  -109.726845c -6.32  -4.16c
iter:  12 00:31:02  -109.726865c -6.66  -4.36c
iter:  13 00:31:37  -109.726781c -7.10  -4.43c
iter:  14 00:32:11  -109.726816c -7.17  -4.56c
iter:  15 00:32:46  -109.726730c -7.06  -4.64c
iter:  16 00:33:21  -109.726810c -7.68c -4.73c

Converged after 16 iterations.

Dipole moment: (2.090472, 0.187202, -0.087740) |e|*Ang

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

Kinetic:       -190.007432
Potential:      +23.450431
External:        +0.000000
XC:             +60.796708
Entropy (-ST):   -2.186738
Local:           -2.873147
--------------------------
Free energy:   -110.820178
Extrapolated:  -109.726810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.63288    1.51532
  0   285     -0.60032    1.38606
  0   286     -0.57269    1.26268
  0   287     -0.54540    1.13180

  1   284     -0.59433    1.36028
  1   285     -0.56367    1.22026
  1   286     -0.53874    1.09896
  1   287     -0.52588    1.03495


Fermi level: -0.51889

No gap

Forces in eV/Ang:
  0 Pd    0.00170   -0.00534   -0.03513
  1 Au    0.00403    0.00229    0.00618
  2 Pd    0.01014   -0.00532    0.00239
  3 Pd    0.01049   -0.00230    0.01853
  4 Pd    0.01856   -0.00505   -0.00157
  5 Pd    0.00867   -0.00872    0.01643
  6 Au   -0.00129   -0.00409    0.02859
  7 Pd   -0.00776   -0.00853    0.00232
  8 Pd   -0.00897    0.01302    0.00890
  9 Pd   -0.00815   -0.01073    0.02481
 10 Pd   -0.00467    0.00921   -0.01228
 11 Pd    0.00366    0.00819   -0.01155
 12 Pd   -0.00890   -0.02340    0.02165
 13 Pd   -0.00704    0.00843    0.00941
 14 Pd    0.01049   -0.01572    0.00501
 15 Pd    0.00633    0.00297   -0.02870
 16 Pd   -0.00454    0.00227   -0.02177
 17 Au   -0.00894    0.01830   -0.01841
 18 Pd   -0.01000   -0.00819    0.00670
 19 Pd   -0.00694   -0.00144    0.00633
 20 Pd    0.00014   -0.00157    0.00177
 21 Pd   -0.01187   -0.00183   -0.00261
 22 Pd    0.00843    0.00041   -0.00621
 23 Au    0.01202   -0.00979   -0.01688
 24 Pd   -0.00246    0.00682    0.00874
 25 Pd   -0.01021   -0.00555    0.01943
 26 Pd    0.01523   -0.01010   -0.01650
 27 Pd    0.02764    0.01587    0.00509
 28 Pd   -0.00923   -0.00026    0.02169
 29 Pd    0.00499    0.01035   -0.01773
 30 Pd   -0.00240    0.00492   -0.01228
 31 Pd    0.00037   -0.00996    0.00603
 32 Au    0.00365   -0.00861    0.01309
 33 Pd    0.01193    0.01222   -0.02774
 34 Pd   -0.01955    0.00730   -0.00540
 35 Au   -0.01293    0.00933   -0.00968
 36 Pd   -0.01023    0.00704   -0.02492
 37 Au    0.00577    0.00029    0.02101

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.737    16.737   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     69.003    69.003   1.3% ||
Hamiltonian:                                11.491     0.095   0.0% |
 Atomic:                                     2.211     1.338   0.0% |
  XC Correction:                             0.872     0.872   0.0% |
 Calculate atomic Hamiltonians:              4.960     4.960   0.1% |
 Communicate:                                0.054     0.054   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 4.122     4.122   0.1% |
LCAO initialization:                        45.378     0.379   0.0% |
 LCAO eigensolver:                           4.100     0.001   0.0% |
  Calculate projections:                     0.024     0.024   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.304     0.304   0.0% |
  Potential matrix:                          3.713     3.713   0.1% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                              39.946    39.946   0.8% |
 Set positions (LCAO WFS):                   0.954     0.219   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.473     0.473   0.0% |
  ST tci:                                    0.203     0.203   0.0% |
  mktci:                                     0.057     0.057   0.0% |
PWDescriptor:                                0.530     0.530   0.0% |
Redistribute:                                1.184     1.184   0.0% |
SCF-cycle:                                4966.784    66.354   1.3% ||
 Davidson:                                4267.766   798.633  15.5% |-----|
  Apply H:                                 459.117   448.834   8.7% |--|
   HMM T:                                   10.283    10.283   0.2% |
  Subspace diag:                           751.173     0.040   0.0% |
   calc_h_matrix:                          564.550   111.922   2.2% ||
    Apply H:                               452.628   441.354   8.6% |--|
     HMM T:                                 11.275    11.275   0.2% |
   diagonalize:                             12.914    12.914   0.3% |
   rotate_psi:                             173.668   173.668   3.4% ||
  calc. matrices:                         1571.399   667.885  13.0% |----|
   Apply H:                                903.514   882.511  17.2% |------|
    HMM T:                                  21.003    21.003   0.4% |
  diagonalize:                             350.681   350.681   6.8% |--|
  rotate_psi:                              336.763   336.763   6.6% |--|
 Density:                                  376.968     0.007   0.0% |
  Atomic density matrices:                   1.274     1.274   0.0% |
  Mix:                                     144.761   144.761   2.8% ||
  Multipole moments:                         0.108     0.108   0.0% |
  Pseudo density:                          230.818   230.812   4.5% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              240.281     1.640   0.0% |
  Atomic:                                   43.970    22.821   0.4% |
   XC Correction:                           21.150    21.150   0.4% |
  Calculate atomic Hamiltonians:           111.564   111.564   2.2% ||
  Communicate:                               1.951     1.951   0.0% |
  Poisson:                                   0.964     0.964   0.0% |
  XC 3D grid:                               80.191    80.191   1.6% ||
 Orthonormalize:                            15.415     0.003   0.0% |
  calc_s_matrix:                             2.155     2.155   0.0% |
  inverse-cholesky:                          0.571     0.571   0.0% |
  projections:                               8.946     8.946   0.2% |
  rotate_psi_s:                              3.740     3.740   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      29.050    29.050   0.6% |
-------------------------------------------------------------------
Total:                                              5140.159 100.0%

Memory usage: 918.57 MiB
Date: Mon Mar 27 00:33:31 2023
