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

User:   lacmarco@node029.cluster
Date:   Sat Mar 25 04:03:08 2023
Arch:   x86_64
Pid:    65943
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 172.79 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

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

Positions:
   0 Au     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 Au     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 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 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 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 Au     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Au    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 Au     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 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 Pd     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 04:05:40  -141.628629
iter:   2 04:06:17  -134.094616  -1.28  -1.20
iter:   3 04:06:57  -142.263969  -1.48  -1.25
iter:   4 04:07:44  -127.264779  -1.41  -1.22
iter:   5 04:08:20  -119.046299  -0.68  -1.32
iter:   6 04:08:59  -114.656781  -1.57  -1.65
iter:   7 04:09:39  -111.549523  -2.09  -1.78
iter:   8 04:10:22  -110.189112  -1.86  -1.83
iter:   9 04:11:10  -110.462399  -2.37  -1.96
iter:  10 04:11:52  -109.344908  -2.60  -1.99
iter:  11 04:12:53  -109.308952  -2.93  -2.13
iter:  12 04:13:45  -109.232379c -3.01  -2.21
iter:  13 04:14:29  -109.121431c -3.32  -2.24
iter:  14 04:15:09  -109.114758c -3.27  -2.34
iter:  15 04:15:47  -108.964509c -3.24  -2.43
iter:  16 04:16:25  -108.900134c -3.83  -2.57
iter:  17 04:17:02  -108.897232c -3.72  -2.73
iter:  18 04:17:38  -108.886593c -4.24  -2.85
iter:  19 04:18:15  -108.881166c -4.47  -2.86
iter:  20 04:18:52  -108.873314c -4.68  -2.98
iter:  21 04:19:29  -108.873572c -4.89  -3.03
iter:  22 04:20:06  -108.869409c -4.67  -3.12
iter:  23 04:20:43  -108.869666c -4.74  -3.27
iter:  24 04:21:19  -108.869365c -5.18  -3.45
iter:  25 04:21:57  -108.869863c -5.59  -3.53
iter:  26 04:22:37  -108.868618c -6.03  -3.59
iter:  27 04:23:19  -108.869236c -5.69  -3.72
iter:  28 04:24:00  -108.868706c -6.01  -3.78
iter:  29 04:24:46  -108.868756c -6.31  -3.95
iter:  30 04:25:27  -108.868483c -6.39  -4.05c
iter:  31 04:26:08  -108.868252c -6.62  -4.27c
iter:  32 04:26:46  -108.868388c -7.18  -4.30c
iter:  33 04:27:22  -108.868233c -7.30  -4.38c
iter:  34 04:28:03  -108.868325c -7.34  -4.37c
iter:  35 04:28:47  -108.868346c -7.45c -4.43c

Converged after 35 iterations.

Dipole moment: (1.207544, 2.155332, -0.228083) |e|*Ang

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

Kinetic:       -177.915587
Potential:      +17.705967
External:        +0.000000
XC:             +55.111086
Entropy (-ST):   -2.124016
Local:           -2.707804
--------------------------
Free energy:   -109.930354
Extrapolated:  -108.868346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54342    1.43769
  0   283     -0.52575    1.36362
  0   284     -0.50800    1.28421
  0   285     -0.45125    1.00853

  1   282     -0.50099    1.25171
  1   283     -0.48809    1.19038
  1   284     -0.47360    1.11970
  1   285     -0.44463    0.97544


Fermi level: -0.44954

No gap

Forces in eV/Ang:
  0 Au    0.09394   -0.00093    0.13742
  1 Pd    0.25833    0.00798    0.30695
  2 Pd   -0.16975    0.07997    0.06163
  3 Pd   -0.01053    0.10700    0.14299
  4 Au   -0.11419   -0.05308   -0.78438
  5 Pd   -0.26146   -0.05323   -0.17772
  6 Pd    0.23111   -0.07488   -0.10163
  7 Pd    0.02242   -0.03741    0.14757
  8 Pd    0.01448   -0.06907    0.03306
  9 Pd    0.06427    0.05628   -0.12068
 10 Pd   -0.17674   -0.24595    0.26121
 11 Pd    0.02299    0.25465   -0.19836
 12 Pd   -0.00756   -0.07421   -0.09779
 13 Pd    0.03476    0.27273   -0.22391
 14 Pd   -0.00013    0.31852   -0.11254
 15 Pd    0.02429   -0.42404   -0.15678
 16 Pd    0.06628    0.18758   -0.18571
 17 Pd    0.06180   -0.31678    0.11629
 18 Pd    0.09648    0.26902    0.19778
 19 Pd    0.07269   -0.24018    0.26507
 20 Pd    0.05275    0.19213    0.12219
 21 Pd   -0.11472   -0.13087   -0.07226
 22 Pd   -0.06472    0.06404   -0.00567
 23 Au   -0.03537    0.03695    0.05688
 24 Pd    0.01871   -0.13701    0.28920
 25 Pd    0.16502   -0.03976    0.17065
 26 Pd   -0.15110    0.18842    0.00352
 27 Pd   -0.02841    0.02908   -0.26468
 28 Pd   -0.04000   -0.08587   -0.10733
 29 Pd   -0.19489   -0.06157   -0.19683
 30 Au    0.16210   -0.12916   -0.16908
 31 Au   -0.13200    0.17428   -0.31359
 32 Pd    0.09085   -0.31918   -0.28163
 33 Au   -0.12260    0.14217    0.15129
 34 Au    0.27514    0.20693    0.71291
 35 Au    0.04943   -0.04515    0.70571
 36 Pd    0.00385    0.07924    0.08911
 37 Pd   -0.25201   -0.12644   -0.39706

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.289041   -0.000093   10.082756    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100313    2.199010   10.099709    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.570424    4.038052   10.894402    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791514    1.842543   10.902538    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.268229    3.658378   11.629026    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458670    1.460151   11.689692    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.995006    3.289829   12.516526    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.179305    1.095365   12.541446    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691431    2.924041   13.349220    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901578    0.738365   13.333846    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364557    2.539985   14.191261    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589698    0.391834   14.145303    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073723    2.190791   14.974585    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283124    0.027273   14.961973    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792554    1.863695   15.792335    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589828    3.987650   15.787911    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491444    1.484232   16.604244    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285827    3.632008   16.634443    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186711    1.126008   17.461817    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979164    3.273299   17.468546    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900426    0.751950   18.273483    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678511    2.917862   18.254038    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580927    0.372772   19.079922    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.378694    2.568275   19.086178    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871182    4.382721   10.097934    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680646    6.590659   10.086079    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367121    6.247108   10.888591    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.071639    5.864805   11.680996    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762727    5.486942   12.515956    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.465326    5.123003   13.326232    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.193274    4.749875   14.148232    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.650944    6.612062   14.953005    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.878397    4.364505   14.956201    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.369972    6.242482   15.818718    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.101993    5.882591   16.694106    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.771670    5.491014   17.512611    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485200    5.137084   18.270176    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.151862    4.750148   19.040783    ( 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 04:29:55  -117.909630  -1.41
iter:   2 04:30:34  -158.633695  -1.03  -1.74
iter:   3 04:31:11  -113.977110  -1.64  -1.36
iter:   4 04:31:49  -109.888753  -2.16  -1.95
iter:   5 04:32:54  -109.393756  -2.78  -2.30
iter:   6 04:33:48  -109.199233  -2.82  -2.46
iter:   7 04:34:33  -109.251222c -3.38  -2.65
iter:   8 04:35:14  -109.150462c -3.91  -2.56
iter:   9 04:35:50  -109.144306c -3.83  -2.82
iter:  10 04:36:29  -109.137054c -4.30  -2.92
iter:  11 04:37:08  -109.136426c -4.71  -3.02
iter:  12 04:37:47  -109.130258c -4.46  -3.08
iter:  13 04:38:35  -109.136121c -4.91  -3.26
iter:  14 04:39:10  -109.131335c -4.78  -3.23
iter:  15 04:39:49  -109.129884c -5.49  -3.31
iter:  16 04:40:34  -109.129590c -5.29  -3.55
iter:  17 04:41:14  -109.129908c -5.45  -3.58
iter:  18 04:41:53  -109.129437c -5.90  -3.88
iter:  19 04:42:49  -109.129753c -6.22  -4.00
iter:  20 04:43:38  -109.129305c -6.53  -3.98
iter:  21 04:44:23  -109.129556c -6.54  -3.98
iter:  22 04:45:05  -109.129430c -6.64  -4.15c
iter:  23 04:45:41  -109.129598c -6.83  -4.31c
iter:  24 04:46:18  -109.129481c -7.20  -4.30c
iter:  25 04:47:01  -109.129575c -7.35  -4.47c
iter:  26 04:47:42  -109.129423c -7.06  -4.51c
iter:  27 04:48:23  -109.129576c -7.52c -4.38c

Converged after 27 iterations.

Dipole moment: (1.793548, 1.997457, -0.219364) |e|*Ang

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

Kinetic:       -187.499123
Potential:      +26.216834
External:        +0.000000
XC:             +55.893100
Entropy (-ST):   -2.122207
Local:           -2.679283
--------------------------
Free energy:   -110.190680
Extrapolated:  -109.129576

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54651    1.42571
  0   283     -0.52987    1.35525
  0   284     -0.50969    1.26412
  0   285     -0.45507    0.99746

  1   282     -0.50726    1.25279
  1   283     -0.49023    1.17152
  1   284     -0.47545    1.09901
  1   285     -0.44744    0.95932


Fermi level: -0.45558

No gap

Forces in eV/Ang:
  0 Au    0.14178    0.02330    0.08908
  1 Pd    0.18403   -0.07807    0.17277
  2 Pd   -0.07800    0.01995   -0.01783
  3 Pd    0.04679    0.03413    0.02337
  4 Au   -0.09530   -0.03793   -0.33945
  5 Pd   -0.06984    0.03160   -0.14953
  6 Pd   -0.04250   -0.01148   -0.01145
  7 Pd   -0.06425    0.08438    0.02460
  8 Pd    0.06011   -0.01141   -0.06773
  9 Pd    0.02778    0.02479   -0.02306
 10 Pd    0.06196    0.08584   -0.16162
 11 Pd   -0.03405   -0.09061   -0.01044
 12 Pd   -0.00294    0.05519   -0.04929
 13 Pd   -0.07157   -0.07851    0.05639
 14 Pd   -0.05355   -0.01231   -0.03640
 15 Pd   -0.01396    0.12116   -0.02059
 16 Pd    0.02922   -0.13213    0.03408
 17 Pd    0.10232    0.05761   -0.10673
 18 Pd    0.12492   -0.00491    0.14705
 19 Pd    0.05513   -0.03585    0.09778
 20 Pd   -0.04761    0.01823    0.03169
 21 Pd    0.00415   -0.05856   -0.01047
 22 Pd   -0.04398    0.11623    0.01379
 23 Au   -0.13019   -0.02319    0.09035
 24 Pd    0.01237   -0.02837    0.08862
 25 Pd    0.05014   -0.02824    0.07079
 26 Pd   -0.05507    0.06080   -0.02001
 27 Pd   -0.11819   -0.05015   -0.11248
 28 Pd   -0.07366   -0.00811   -0.01776
 29 Pd    0.09511   -0.06160   -0.01672
 30 Au   -0.05915    0.05594   -0.02276
 31 Au   -0.07920   -0.08076    0.12838
 32 Pd   -0.00341    0.09740    0.07427
 33 Au    0.04694   -0.06558   -0.10409
 34 Au    0.21787    0.10196    0.08333
 35 Au    0.12816    0.02186    0.21220
 36 Pd   -0.05263    0.00771   -0.00518
 37 Pd   -0.20064   -0.12747   -0.16005

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.308009    0.002648   10.096477    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.128070    2.189939   10.127250    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.557273    4.042257   10.893706    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796818    1.849050   10.908598    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.254305    3.652660   11.570743    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444376    1.462673   11.667878    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.995285    3.286745   12.512831    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172205    1.104507   12.547757    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698890    2.921100   13.341951    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906349    0.742597   13.328337    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367836    2.544503   14.178111    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586191    0.386951   14.139502    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073200    2.195626   14.966492    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275440    0.024241   14.963506    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786204    1.869563   15.785431    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588731    3.992258   15.781864    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496432    1.472885   16.604011    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299378    3.631550   16.624467    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203739    1.131615   17.483798    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987372    3.263524   17.486236    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895996    0.758531   18.280051    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676364    2.907910   18.251134    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574225    0.388023   19.081426    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.362448    2.566376   19.098197    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873079    4.376206   10.115092    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690385    6.586397   10.098396    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.357117    6.258649   10.886300    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056975    5.859529   11.661573    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753075    5.484005   12.511381    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.472118    5.114285   13.319722    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.189992    4.753535   14.141644    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.638519    6.606498   14.961009    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880082    4.368708   14.958525    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.372716    6.237979   15.809860    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.134148    5.899438   16.720383    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.787999    5.492567   17.554000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479050    5.139821   18.271612    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.122282    4.732130   19.012676    ( 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 04:49:25  -111.983881  -2.00
iter:   2 04:50:12  -132.598335  -1.48  -1.98
iter:   3 04:50:53  -111.286399  -2.03  -1.56
iter:   4 04:51:28  -109.417303  -2.58  -2.16
iter:   5 04:52:14  -109.261230  -3.27  -2.63
iter:   6 04:52:55  -109.268161c -3.71  -2.82
iter:   7 04:53:40  -109.228198c -4.28  -2.82
iter:   8 04:54:17  -109.224219c -4.36  -3.02
iter:   9 04:54:57  -109.219654c -4.47  -3.11
iter:  10 04:55:42  -109.217746c -4.96  -3.31
iter:  11 04:56:24  -109.217230c -5.29  -3.43
iter:  12 04:57:00  -109.216474c -5.11  -3.52
iter:  13 04:57:48  -109.219720c -5.38  -3.66
iter:  14 04:58:28  -109.216584c -5.68  -3.52
iter:  15 04:59:04  -109.216478c -5.90  -3.68
iter:  16 04:59:54  -109.216651c -5.90  -3.94
iter:  17 05:00:34  -109.216459c -6.31  -4.03c
iter:  18 05:01:10  -109.216310c -6.42  -4.13c
iter:  19 05:01:49  -109.216162c -6.83  -4.37c
iter:  20 05:02:29  -109.216306c -7.15  -4.46c
iter:  21 05:03:05  -109.216209c -7.23  -4.46c
iter:  22 05:03:45  -109.216306c -7.39  -4.63c
iter:  23 05:04:29  -109.216316c -7.52c -4.72c

Converged after 23 iterations.

Dipole moment: (1.925178, 2.462272, -0.279473) |e|*Ang

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

Kinetic:       -189.076741
Potential:      +27.435329
External:        +0.000000
XC:             +56.168035
Entropy (-ST):   -2.115291
Local:           -2.685294
--------------------------
Free energy:   -110.273962
Extrapolated:  -109.216316

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55683    1.43365
  0   283     -0.53467    1.33954
  0   284     -0.51743    1.26121
  0   285     -0.46248    0.99263

  1   282     -0.51500    1.24984
  1   283     -0.49629    1.16031
  1   284     -0.48072    1.08363
  1   285     -0.45319    0.94626


Fermi level: -0.46395

No gap

Forces in eV/Ang:
  0 Au    0.12321    0.02082    0.03675
  1 Pd    0.11985   -0.09362    0.02582
  2 Pd   -0.01743    0.01950   -0.05081
  3 Pd    0.06021   -0.01337   -0.04009
  4 Au   -0.04593    0.00785   -0.17034
  5 Pd    0.01408    0.00565   -0.09222
  6 Pd   -0.09681    0.05859    0.11265
  7 Pd   -0.08143    0.03446    0.04265
  8 Pd    0.02159    0.02437    0.00240
  9 Pd   -0.04603   -0.02554    0.08676
 10 Pd    0.03743    0.05191   -0.13191
 11 Pd    0.00649   -0.03706   -0.00657
 12 Pd    0.00702    0.00405    0.01459
 13 Pd   -0.04531   -0.04540    0.04279
 14 Pd   -0.01710   -0.08228   -0.01502
 15 Pd    0.00702    0.06405    0.02593
 16 Pd    0.03518   -0.03062    0.00385
 17 Pd    0.02111    0.02853   -0.09775
 18 Pd    0.05222    0.02480    0.09378
 19 Pd    0.03709    0.07446    0.01976
 20 Pd    0.01732   -0.05026    0.00631
 21 Pd    0.02380   -0.00955   -0.02267
 22 Pd   -0.05083   -0.00366   -0.01587
 23 Au   -0.09347   -0.02266    0.00364
 24 Pd   -0.00071    0.01288   -0.03015
 25 Pd    0.00895   -0.01920    0.02535
 26 Pd   -0.00639   -0.01097   -0.03798
 27 Pd   -0.11325   -0.04393   -0.02234
 28 Pd   -0.03838    0.05945    0.07770
 29 Pd    0.03868   -0.00505   -0.02290
 30 Au   -0.00809    0.02095   -0.06405
 31 Au   -0.00359   -0.03016    0.07228
 32 Pd   -0.04142    0.08231    0.11007
 33 Au    0.05243   -0.02250   -0.01000
 34 Au    0.09149    0.02239    0.00697
 35 Au    0.05422    0.00219    0.11407
 36 Pd   -0.00133   -0.00402   -0.03610
 37 Pd   -0.12506   -0.06670   -0.05765

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.338144    0.007268   10.110537    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.163936    2.170520   10.147833    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.546177    4.048620   10.885824    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809006    1.851184   10.906617    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.238998    3.650821   11.505151    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.436628    1.463722   11.640460    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.982853    3.294228   12.528828    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155892    1.113365   12.560059    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705777    2.922904   13.340046    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901496    0.740887   13.338875    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372487    2.550927   14.154888    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586301    0.383063   14.132682    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074060    2.196962   14.964094    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265266    0.019975   14.967570    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780769    1.863323   15.778204    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589909    3.997734   15.781198    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505544    1.466382   16.601392    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309409    3.630801   16.605841    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.221046    1.142677   17.511891    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998196    3.268225   17.501161    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898098    0.755866   18.285826    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677604    2.900092   18.244878    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561794    0.394543   19.079219    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.339467    2.562393   19.104557    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874031    4.373471   10.121712    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698601    6.580752   10.110527    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.349472    6.264585   10.878978    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.031369    5.850447   11.645527    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742019    5.491503   12.520975    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478064    5.108912   13.309862    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.190090    4.756343   14.125215    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.630719    6.602138   14.971128    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875247    4.378935   14.973384    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.380639    6.234795   15.807238    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.167211    5.913482   16.744212    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.804564    5.492782   17.601953    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476451    5.141579   18.267555    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.084913    4.711447   18.984897    ( 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 05:05:26  -109.985359  -2.00
iter:   2 05:06:03  -111.536490  -2.27  -2.26
iter:   3 05:06:52  -110.311364  -2.56  -2.07
iter:   4 05:07:29  -109.297542  -3.30  -2.23
iter:   5 05:08:08  -109.286302  -3.70  -2.92
iter:   6 05:09:04  -109.277651c -4.28  -2.93
iter:   7 05:10:00  -109.271778c -4.44  -3.08
iter:   8 05:10:46  -109.271313c -4.48  -3.22
iter:   9 05:11:28  -109.271893c -4.87  -3.34
iter:  10 05:12:08  -109.270715c -5.17  -3.28
iter:  11 05:12:44  -109.269360c -5.19  -3.44
iter:  12 05:13:20  -109.268928c -5.32  -3.66
iter:  13 05:14:01  -109.268800c -5.76  -3.68
iter:  14 05:14:40  -109.268849c -6.12  -3.81
iter:  15 05:15:16  -109.268625c -6.10  -3.93
iter:  16 05:16:00  -109.268801c -6.12  -3.81
iter:  17 05:16:42  -109.268645c -6.43  -4.17c
iter:  18 05:17:27  -109.268628c -6.90  -4.31c
iter:  19 05:18:10  -109.268660c -7.04  -4.34c
iter:  20 05:18:54  -109.268717c -6.96  -4.43c
iter:  21 05:19:32  -109.268588c -7.31  -4.55c
iter:  22 05:20:13  -109.268714c -7.49c -4.48c

Converged after 22 iterations.

Dipole moment: (1.713588, 2.647438, -0.302769) |e|*Ang

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

Kinetic:       -190.313528
Potential:      +28.353970
External:        +0.000000
XC:             +56.417114
Entropy (-ST):   -2.102731
Local:           -2.674904
--------------------------
Free energy:   -110.320079
Extrapolated:  -109.268714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56763    1.43943
  0   283     -0.54011    1.32205
  0   284     -0.52729    1.26347
  0   285     -0.47101    0.98841

  1   282     -0.52379    1.24708
  1   283     -0.50158    1.14032
  1   284     -0.48764    1.07142
  1   285     -0.45898    0.92838


Fermi level: -0.47333

No gap

Forces in eV/Ang:
  0 Au    0.05669    0.00524   -0.00079
  1 Pd    0.04177   -0.04336   -0.02055
  2 Pd   -0.00471    0.00759   -0.03161
  3 Pd    0.01379   -0.01275    0.02423
  4 Au    0.01999   -0.02317   -0.05726
  5 Pd    0.05793   -0.01069   -0.02899
  6 Pd   -0.00084    0.01695    0.02985
  7 Pd   -0.03831   -0.00461   -0.00353
  8 Pd   -0.05437    0.03236    0.01258
  9 Pd   -0.04103   -0.00078    0.02045
 10 Pd   -0.00894    0.02810   -0.04952
 11 Pd    0.01111    0.02649   -0.01937
 12 Pd   -0.01491   -0.02510    0.09061
 13 Pd   -0.00332    0.01643    0.04281
 14 Pd    0.03115   -0.04741    0.02204
 15 Pd    0.00469    0.00324    0.01186
 16 Pd    0.02562    0.02729   -0.02929
 17 Pd   -0.02002   -0.00353   -0.08480
 18 Pd    0.00517    0.03488    0.02678
 19 Pd    0.01184    0.07091   -0.03715
 20 Pd    0.02734   -0.03544   -0.02331
 21 Pd    0.01278    0.00618   -0.03418
 22 Pd   -0.01184   -0.08245   -0.02442
 23 Au   -0.04579   -0.03177   -0.05058
 24 Pd   -0.02063    0.01642   -0.00961
 25 Pd   -0.00481    0.00319    0.03045
 26 Pd    0.00690   -0.01935   -0.03309
 27 Pd   -0.01685   -0.00077   -0.01229
 28 Pd   -0.03344    0.02479    0.05834
 29 Pd    0.00015    0.03199   -0.00751
 30 Au   -0.04214    0.00994   -0.00453
 31 Au    0.02106   -0.01215    0.09304
 32 Pd   -0.01187    0.01488    0.11011
 33 Au    0.06733   -0.01479   -0.02032
 34 Au   -0.03992   -0.00507   -0.02489
 35 Au   -0.02287    0.02942    0.00731
 36 Pd    0.02680   -0.03224   -0.03541
 37 Pd   -0.00691   -0.00164    0.02277

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.353666    0.009156   10.115114    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.180093    2.160179   10.153197    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.541478    4.051499   10.880335    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813738    1.850994   10.910335    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.236637    3.646731   11.476440    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.440177    1.462755   11.628455    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.980865    3.297304   12.535068    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147062    1.115513   12.563089    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701153    2.926853   13.340478    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896060    0.741081   13.342601    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372261    2.555732   14.143099    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587364    0.385644   14.127771    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072260    2.194453   14.973926    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262024    0.021467   14.973472    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782899    1.857502   15.778517    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590656    3.998822   15.781506    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511307    1.467637   16.596732    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310577    3.629452   16.590538    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227314    1.150515   17.523813    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002943    3.276432   17.502055    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901561    0.752063   18.285051    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678956    2.897877   18.238823    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556929    0.387324   19.075861    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.327174    2.557449   19.100945    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871871    4.373940   10.124464    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701117    6.579460   10.118590    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.347331    6.265079   10.873093    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022433    5.848015   11.637948    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734391    5.495568   12.529455    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479619    5.110744   13.305778    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.184741    4.758299   14.120278    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.630096    6.599473   14.985144    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873201    4.382608   14.989883    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.390768    6.232081   15.803435    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.173034    5.918039   16.750407    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.806949    5.496636   17.618714    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478616    5.138339   18.262646    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.072675    4.704783   18.978143    ( 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 05:21:08  -109.531659  -2.63
iter:   2 05:21:46  -112.895421  -2.49  -2.48
iter:   3 05:22:32  -109.431992  -2.89  -1.97
iter:   4 05:23:09  -109.296680  -3.63  -2.69
iter:   5 05:23:47  -109.288229c -4.21  -3.15
iter:   6 05:24:36  -109.286881c -4.90  -3.22
iter:   7 05:25:12  -109.284726c -4.87  -3.40
iter:   8 05:25:52  -109.284325c -5.16  -3.51
iter:   9 05:26:28  -109.284288c -5.49  -3.73
iter:  10 05:26:57  -109.284158c -5.72  -3.88
iter:  11 05:27:30  -109.284206c -6.15  -4.00c
iter:  12 05:28:08  -109.283758c -6.22  -4.04c
iter:  13 05:28:46  -109.284016c -6.60  -4.15c
iter:  14 05:29:26  -109.283825c -6.65  -4.30c
iter:  15 05:30:09  -109.283864c -7.09  -4.50c
iter:  16 05:30:55  -109.283837c -7.33  -4.54c
iter:  17 05:31:34  -109.283870c -7.43c -4.59c

Converged after 17 iterations.

Dipole moment: (1.607623, 2.546865, -0.289741) |e|*Ang

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

Kinetic:       -190.534268
Potential:      +28.512423
External:        +0.000000
XC:             +56.452393
Entropy (-ST):   -2.096895
Local:           -2.665971
--------------------------
Free energy:   -110.332318
Extrapolated:  -109.283870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.57111    1.43857
  0   283     -0.54242    1.31586
  0   284     -0.53140    1.26541
  0   285     -0.47459    0.98786

  1   282     -0.52764    1.24784
  1   283     -0.50315    1.12994
  1   284     -0.49063    1.06796
  1   285     -0.46132    0.92167


Fermi level: -0.47702

No gap

Forces in eV/Ang:
  0 Au    0.01451   -0.00822   -0.03622
  1 Pd    0.00887   -0.00371   -0.03547
  2 Pd    0.00305   -0.00495    0.00607
  3 Pd    0.01345   -0.00484    0.02812
  4 Au    0.03931   -0.01035   -0.00298
  5 Pd    0.03043   -0.00090    0.00410
  6 Pd   -0.01514    0.00347    0.03055
  7 Pd    0.00543    0.00465    0.01533
  8 Pd   -0.03493    0.02663    0.01729
  9 Pd   -0.03207   -0.00107    0.03355
 10 Pd   -0.02720    0.01584   -0.03120
 11 Pd    0.00543    0.04233   -0.03118
 12 Pd    0.00181   -0.01713    0.03535
 13 Pd    0.01068    0.01299    0.02184
 14 Pd    0.02715   -0.02223    0.00972
 15 Pd   -0.00283   -0.00455   -0.00683
 16 Pd    0.00559    0.02674   -0.03108
 17 Pd   -0.02039   -0.00402   -0.00131
 18 Pd   -0.01837    0.02615    0.02166
 19 Pd   -0.00486    0.02960   -0.01883
 20 Pd    0.02404   -0.00292   -0.01516
 21 Pd   -0.00774    0.00753   -0.02105
 22 Pd    0.00138   -0.06038   -0.00847
 23 Au   -0.00118   -0.02241   -0.04393
 24 Pd   -0.01613    0.00399   -0.00028
 25 Pd   -0.00242   -0.00262    0.02163
 26 Pd    0.01954   -0.01853   -0.01071
 27 Pd    0.01110   -0.00094    0.01745
 28 Pd   -0.01314    0.00954    0.05520
 29 Pd   -0.02665    0.02966   -0.01600
 30 Au    0.01649   -0.01362   -0.03256
 31 Au    0.02598   -0.00926    0.03921
 32 Pd   -0.01995   -0.01391    0.04963
 33 Au    0.02522    0.00432   -0.02241
 34 Au   -0.04792   -0.00050   -0.02306
 35 Au   -0.03217    0.02760   -0.00528
 36 Pd    0.00644   -0.03300   -0.03214
 37 Pd    0.03270   -0.01232    0.02965

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.361753    0.008753   10.112015    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.187865    2.155761   10.151077    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.539857    4.051834   10.879322    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817541    1.850483   10.915708    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.240824    3.643663   11.464450    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445186    1.462583   11.624114    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977664    3.298701   12.541371    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144545    1.117537   12.566414    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695138    2.931858   13.342559    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889932    0.741170   13.348456    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368805    2.560267   14.133546    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588206    0.391776   14.121695    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071932    2.191650   14.981749    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261964    0.023122   14.978977    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787057    1.852292   15.779752    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590368    3.999569   15.780494    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514146    1.470792   16.591100    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308805    3.628979   16.584650    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227613    1.156651   17.531812    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004160    3.283056   17.500339    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905726    0.750541   18.282846    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678328    2.897829   18.233816    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555259    0.377260   19.073692    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.322103    2.552469   19.094182    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868960    4.374470   10.125924    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701920    6.578460   10.124769    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.349069    6.263005   10.869536    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020281    5.846708   11.637241    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.729519    5.498181   12.539965    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477070    5.115119   13.302098    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.184924    4.757427   14.113889    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.633045    6.596619   14.996301    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869633    4.382611   15.002889    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.397995    6.231295   15.798151    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.169633    5.920164   16.749534    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.804073    5.502008   17.624758    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479808    5.132609   18.256407    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.071991    4.699926   18.979107    ( 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 05:32:27  -109.501341  -2.89
iter:   2 05:32:59  -113.252400  -2.49  -2.49
iter:   3 05:33:30  -109.381974  -2.95  -1.94
iter:   4 05:34:05  -109.300775  -3.84  -2.79
iter:   5 05:34:41  -109.293764c -4.51  -3.26
iter:   6 05:35:16  -109.293844c -4.98  -3.43
iter:   7 05:35:50  -109.292639c -5.16  -3.58
iter:   8 05:36:23  -109.292474c -5.69  -3.75
iter:   9 05:36:57  -109.293014c -5.85  -3.86
iter:  10 05:37:28  -109.292307c -5.93  -3.83
iter:  11 05:37:59  -109.292454c -6.15  -4.11c
iter:  12 05:38:29  -109.292231c -6.47  -4.09c
iter:  13 05:39:02  -109.292326c -6.88  -4.31c
iter:  14 05:39:32  -109.292179c -6.95  -4.29c
iter:  15 05:40:06  -109.292133c -6.92  -4.46c
iter:  16 05:40:43  -109.292219c -7.12  -4.51c
iter:  17 05:41:21  -109.292134c -7.58c -4.66c

Converged after 17 iterations.

Dipole moment: (1.463732, 2.541730, -0.287217) |e|*Ang

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

Kinetic:       -190.477049
Potential:      +28.456090
External:        +0.000000
XC:             +56.439147
Entropy (-ST):   -2.093967
Local:           -2.663339
--------------------------
Free energy:   -110.339117
Extrapolated:  -109.292134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.57107    1.43529
  0   283     -0.54283    1.31422
  0   284     -0.53256    1.26722
  0   285     -0.47549    0.98853

  1   282     -0.52854    1.24848
  1   283     -0.50315    1.12618
  1   284     -0.49072    1.06459
  1   285     -0.46157    0.91909


Fermi level: -0.47778

No gap

Forces in eV/Ang:
  0 Au   -0.00493   -0.00971   -0.01875
  1 Pd    0.00512    0.00330   -0.01577
  2 Pd    0.00708   -0.00512    0.02381
  3 Pd   -0.00091   -0.00090    0.03136
  4 Au    0.01712    0.00495    0.00914
  5 Pd    0.00894    0.00105    0.00209
  6 Pd    0.00734   -0.01737   -0.00329
  7 Pd    0.01305   -0.00844   -0.00356
  8 Pd   -0.01942    0.01305    0.01123
  9 Pd   -0.00370   -0.00114    0.01579
 10 Pd   -0.00864    0.01276   -0.00331
 11 Pd    0.00338    0.01563   -0.02581
 12 Pd   -0.00529   -0.00762    0.01342
 13 Pd    0.01118    0.01713    0.00312
 14 Pd    0.00509    0.00820   -0.00243
 15 Pd   -0.00542   -0.00611   -0.01598
 16 Pd   -0.00852    0.01582   -0.02339
 17 Pd   -0.00405    0.00240    0.01263
 18 Pd   -0.00588    0.00399    0.01290
 19 Pd   -0.00766   -0.01022    0.00356
 20 Pd    0.01143    0.01196    0.00062
 21 Pd   -0.00953    0.00049   -0.00573
 22 Pd    0.00096   -0.01547   -0.00132
 23 Au    0.00680   -0.01339   -0.01687
 24 Pd   -0.00219   -0.00290    0.02470
 25 Pd   -0.00048   -0.00183    0.02527
 26 Pd    0.01027   -0.00596    0.00295
 27 Pd    0.03100    0.02156    0.00049
 28 Pd   -0.01059   -0.00729    0.02392
 29 Pd   -0.00663    0.01713   -0.01590
 30 Au    0.00379   -0.00568   -0.01596
 31 Au   -0.00423    0.00247    0.00685
 32 Pd   -0.00692   -0.01824    0.00594
 33 Au    0.00545    0.00295   -0.02692
 34 Au   -0.02618    0.00229   -0.00824
 35 Au   -0.02027    0.01811    0.00285
 36 Pd   -0.00634   -0.01765   -0.02241
 37 Pd    0.02727   -0.02231    0.01500

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.610    19.610   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     72.864    72.864   1.2% |
Hamiltonian:                                16.712     0.086   0.0% |
 Atomic:                                     5.016     4.029   0.1% |
  XC Correction:                             0.987     0.987   0.0% |
 Calculate atomic Hamiltonians:              6.430     6.430   0.1% |
 Communicate:                                0.069     0.069   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.058     0.058   0.0% |
 XC 3D grid:                                 5.054     5.054   0.1% |
LCAO initialization:                        52.747     0.322   0.0% |
 LCAO eigensolver:                           3.872     0.002   0.0% |
  Calculate projections:                     0.018     0.018   0.0% |
  DenseAtomicCorrection:                     0.017     0.017   0.0% |
  Distribute overlap matrix:                 0.175     0.175   0.0% |
  Orbital Layouts:                           0.207     0.207   0.0% |
  Potential matrix:                          3.424     3.424   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              47.461    47.461   0.8% |
 Set positions (LCAO WFS):                   1.092     0.365   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.484     0.484   0.0% |
  ST tci:                                    0.187     0.187   0.0% |
  mktci:                                     0.055     0.055   0.0% |
PWDescriptor:                                0.677     0.677   0.0% |
Redistribute:                                0.080     0.080   0.0% |
SCF-cycle:                                5706.224   111.398   1.9% ||
 Davidson:                                4859.148   926.893  15.7% |-----|
  Apply H:                                 492.067   481.359   8.2% |--|
   HMM T:                                   10.708    10.708   0.2% |
  Subspace diag:                           827.481     0.041   0.0% |
   calc_h_matrix:                          616.950   137.779   2.3% ||
    Apply H:                               479.171   467.821   7.9% |--|
     HMM T:                                 11.350    11.350   0.2% |
   diagonalize:                             20.628    20.628   0.3% |
   rotate_psi:                             189.861   189.861   3.2% ||
  calc. matrices:                         1838.791   862.560  14.6% |-----|
   Apply H:                                976.231   954.995  16.2% |-----|
    HMM T:                                  21.236    21.236   0.4% |
  diagonalize:                             428.679   428.679   7.3% |--|
  rotate_psi:                              345.238   345.238   5.8% |-|
 Density:                                  441.121     0.007   0.0% |
  Atomic density matrices:                   1.309     1.309   0.0% |
  Mix:                                     175.610   175.610   3.0% ||
  Multipole moments:                         0.109     0.109   0.0% |
  Pseudo density:                          264.085   264.079   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              277.818     1.612   0.0% |
  Atomic:                                   39.212    17.317   0.3% |
   XC Correction:                           21.895    21.895   0.4% |
  Calculate atomic Hamiltonians:           129.848   129.848   2.2% ||
  Communicate:                               2.158     2.158   0.0% |
  Poisson:                                   0.975     0.975   0.0% |
  XC 3D grid:                              104.013   104.013   1.8% ||
 Orthonormalize:                            16.739     0.003   0.0% |
  calc_s_matrix:                             2.956     2.956   0.1% |
  inverse-cholesky:                          0.262     0.262   0.0% |
  projections:                               9.176     9.176   0.2% |
  rotate_psi_s:                              4.341     4.341   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.486    35.486   0.6% |
-------------------------------------------------------------------
Total:                                              5904.404 100.0%

Memory usage: 897.95 MiB
Date: Sat Mar 25 05:41:32 2023
