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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 04:58:18 2023
Arch:   x86_64
Pid:    77351
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 175.80 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Au                   
                   Pd                          
             Pd     Pd      Au     Au          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Au             
           Au             Pd                   
                   Pd     Au                   
             Au     Pd             Au          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 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 Au     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 Au     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 Pd     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 Au    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 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 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971896    6.961003   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 05:00:14  -143.517189
iter:   2 05:01:00  -135.431526  -1.32  -1.20
iter:   3 05:01:41  -152.903646  -1.35  -1.26
iter:   4 05:02:28  -127.950202  -1.48  -1.20
iter:   5 05:03:09  -118.771053  -0.76  -1.34
iter:   6 05:03:54  -114.770848  -1.77  -1.67
iter:   7 05:04:40  -113.520536  -2.14  -1.77
iter:   8 05:05:20  -114.665165  -1.86  -1.83
iter:   9 05:06:06  -111.764562  -2.52  -1.89
iter:  10 05:06:45  -111.415206  -2.87  -2.01
iter:  11 05:07:31  -111.275294  -2.78  -2.07
iter:  12 05:08:12  -111.096134  -2.73  -2.17
iter:  13 05:08:59  -111.007882c -3.12  -2.29
iter:  14 05:09:45  -111.588657  -3.16  -2.45
iter:  15 05:10:26  -110.964047  -3.52  -2.23
iter:  16 05:11:13  -110.929197  -3.57  -2.60
iter:  17 05:11:55  -110.923636c -3.93  -2.86
iter:  18 05:12:40  -110.922372c -3.97  -2.94
iter:  19 05:13:25  -110.920440c -4.65  -3.06
iter:  20 05:14:09  -110.925591c -4.62  -3.12
iter:  21 05:14:56  -110.949028c -4.52  -3.13
iter:  22 05:15:36  -110.917150c -4.58  -2.86
iter:  23 05:16:24  -110.917015c -5.45  -3.47
iter:  24 05:17:08  -110.916796c -5.88  -3.56
iter:  25 05:17:52  -110.916682c -5.48  -3.61
iter:  26 05:18:38  -110.916630c -5.85  -3.77
iter:  27 05:19:19  -110.918431c -5.71  -3.87
iter:  28 05:20:06  -110.916621c -6.21  -3.65
iter:  29 05:20:45  -110.916745c -6.20  -3.95
iter:  30 05:21:33  -110.917004c -6.76  -4.11c
iter:  31 05:22:22  -110.916975c -7.15  -4.23c
iter:  32 05:23:04  -110.916965c -6.72  -4.35c
iter:  33 05:23:49  -110.916910c -7.27  -4.55c
iter:  34 05:24:31  -110.917075c -7.60c -4.55c

Converged after 34 iterations.

Dipole moment: (1.326704, 0.772863, -0.204683) |e|*Ang

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

Kinetic:       -175.044505
Potential:      +15.739499
External:        +0.000000
XC:             +52.032404
Entropy (-ST):   -2.088761
Local:           -2.600092
--------------------------
Free energy:   -111.961455
Extrapolated:  -110.917075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40048    1.41614
  0   288     -0.38393    1.34546
  0   289     -0.36330    1.25160
  0   290     -0.33797    1.12973

  1   287     -0.40698    1.44266
  1   288     -0.38259    1.33953
  1   289     -0.35449    1.20993
  1   290     -0.31009    0.99106


Fermi level: -0.31187

No gap

Forces in eV/Ang:
  0 Pd    0.24570    0.09161    0.58480
  1 Pd    0.08687   -0.03387    0.46842
  2 Pd    0.16822    0.06298   -0.13810
  3 Pd   -0.08457   -0.01399   -0.03292
  4 Pd   -0.03319    0.00988   -0.23897
  5 Pd    0.09210   -0.08284   -0.30350
  6 Pd   -0.36480   -0.12283   -0.44818
  7 Pd   -0.16688    0.10712   -0.30230
  8 Au    0.36177   -0.26579   -0.30116
  9 Pd    0.06223   -0.17797   -0.27061
 10 Pd    0.04959    0.00222    0.03973
 11 Pd    0.17247   -0.26484   -0.03463
 12 Au   -0.43661   -0.18236   -0.07202
 13 Pd   -0.25994    0.21356   -0.15056
 14 Au    0.20584   -0.35055    0.37619
 15 Pd    0.42533    0.12798    0.09822
 16 Pd    0.09367    0.15433   -0.04748
 17 Pd   -0.23230   -0.22469    0.00027
 18 Pd    0.15835    0.36591    0.21921
 19 Pd   -0.00816   -0.31654    0.58431
 20 Pd    0.16716    0.00502    0.10081
 21 Pd    0.14845   -0.16491    0.09585
 22 Pd   -0.29487    0.27247   -0.04805
 23 Pd   -0.03142    0.05728   -0.21256
 24 Pd   -0.07982   -0.04683    0.12100
 25 Pd   -0.00207    0.06086   -0.02608
 26 Pd   -0.01243    0.01990    0.04211
 27 Pd   -0.31156   -0.06020   -0.33283
 28 Au   -0.00128    0.27613   -0.29672
 29 Pd    0.33981    0.07715    0.04113
 30 Pd   -0.29277    0.15501   -0.24528
 31 Pd    0.18619    0.02045    0.00540
 32 Au   -0.11003    0.20353   -0.13134
 33 Pd   -0.11305   -0.11385   -0.10452
 34 Au   -0.29845    0.12947   -0.28074
 35 Au    0.54735    0.02821    0.79824
 36 Pd   -0.05568   -0.05261   -0.07835
 37 Au   -0.27376   -0.23718    0.30030
 38 Au   -0.04848    0.26775    0.18277

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304217    0.009161   10.127494    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083167    2.194824   10.115856    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604221    4.036353   10.874429    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784110    1.830444   10.884947    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276328    3.664674   11.683567    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494025    1.457190   11.677114    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935416    3.285034   12.481871    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160376    1.109818   12.496459    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.726160    2.904370   13.315798    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901374    0.714940   13.318853    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387190    2.564802   14.169112    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604646    0.339885   14.161677    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.030818    2.179975   14.977162    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.253653    0.021356   14.969308    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.813151    1.796788   15.841209    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.629932    4.042852   15.813412    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494183    1.480907   16.618067    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.256418    3.641217   16.622841    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192898    1.135696   17.463960    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971080    3.265663   17.500470    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911867    0.733239   18.271345    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704828    2.914457   18.270850    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557912    0.393615   19.075684    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379089    2.570308   19.059234    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861330    4.391740   10.081114    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663937    6.600720   10.066406    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.380988    6.230256   10.892450    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.043324    5.855877   11.674182    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766600    5.523141   12.497017    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.518797    5.136875   13.350027    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.147786    4.778293   14.140611    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.682763    6.596680   14.984904    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.858308    4.416776   14.971230    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.370927    6.216881   15.793138    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.044634    5.874844   16.594740    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.821463    5.498349   17.521863    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479247    5.123899   18.253430    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.149687    4.739073   19.110520    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.967048    6.987778   19.098767    ( 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 05:25:52  -127.328277  -1.17
iter:   2 05:26:40  -198.606070  -0.72  -1.60
iter:   3 05:27:27  -120.131406  -1.42  -1.24
iter:   4 05:28:10  -112.841179  -1.86  -1.82
iter:   5 05:28:56  -111.890748  -2.53  -2.17
iter:   6 05:29:39  -111.983270  -2.91  -2.28
iter:   7 05:30:27  -111.454829  -2.72  -2.22
iter:   8 05:31:12  -111.305730  -3.73  -2.46
iter:   9 05:31:54  -111.275635c -3.56  -2.62
iter:  10 05:32:43  -111.251972c -3.66  -2.71
iter:  11 05:33:25  -111.247544c -4.29  -2.88
iter:  12 05:34:11  -111.253004c -4.62  -2.94
iter:  13 05:35:00  -111.243489c -4.86  -2.87
iter:  14 05:35:43  -111.238138c -4.24  -3.02
iter:  15 05:36:30  -111.238547c -4.76  -3.27
iter:  16 05:37:11  -111.237731c -5.12  -3.38
iter:  17 05:38:00  -111.236942c -5.20  -3.48
iter:  18 05:38:48  -111.237151c -5.21  -3.62
iter:  19 05:39:27  -111.236887c -5.58  -3.74
iter:  20 05:40:15  -111.237343c -5.83  -3.57
iter:  21 05:40:58  -111.236707c -6.17  -3.78
iter:  22 05:41:44  -111.236630c -6.18  -4.03c
iter:  23 05:42:28  -111.236514c -6.49  -4.18c
iter:  24 05:43:12  -111.236517c -6.88  -4.23c
iter:  25 05:44:00  -111.236558c -6.90  -4.30c
iter:  26 05:44:40  -111.236450c -7.01  -4.44c
iter:  27 05:45:28  -111.236704c -7.04  -4.39c
iter:  28 05:46:13  -111.236637c -7.35  -4.46c
iter:  29 05:46:56  -111.236625c -7.50c -4.67c

Converged after 29 iterations.

Dipole moment: (-0.611022, -1.404654, 0.050120) |e|*Ang

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

Kinetic:       -183.973746
Potential:      +23.397693
External:        +0.000000
XC:             +52.996927
Entropy (-ST):   -2.089930
Local:           -2.612534
--------------------------
Free energy:   -112.281590
Extrapolated:  -111.236625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40505    1.40330
  0   288     -0.39223    1.34828
  0   289     -0.37335    1.26278
  0   290     -0.34504    1.12686

  1   287     -0.40993    1.42353
  1   288     -0.38994    1.33820
  1   289     -0.35965    1.19795
  1   290     -0.31308    0.96775


Fermi level: -0.31953

No gap

Forces in eV/Ang:
  0 Pd    0.16039    0.01057    0.23570
  1 Pd    0.04331   -0.02516    0.07415
  2 Pd    0.08398    0.05456   -0.10437
  3 Pd    0.04006    0.00020   -0.09130
  4 Pd   -0.13884    0.00240   -0.21311
  5 Pd   -0.00067   -0.02020   -0.24224
  6 Pd   -0.00962    0.04482    0.09166
  7 Pd   -0.13874    0.04921    0.04315
  8 Au   -0.04047    0.02716    0.05687
  9 Pd    0.04823    0.09674    0.01988
 10 Pd   -0.06404    0.01657   -0.13020
 11 Pd    0.04132    0.02697   -0.06116
 12 Au    0.19181    0.05739   -0.04342
 13 Pd   -0.04756   -0.00963   -0.10654
 14 Au   -0.04504    0.20529   -0.16600
 15 Pd   -0.12271    0.00143   -0.09811
 16 Pd    0.04595   -0.00243   -0.03926
 17 Pd    0.11290    0.02866    0.01681
 18 Pd    0.11324   -0.08464    0.20483
 19 Pd    0.06036    0.07802    0.18899
 20 Pd    0.05332   -0.02954    0.17676
 21 Pd    0.07177   -0.02630    0.09668
 22 Pd   -0.05287    0.01621    0.00509
 23 Pd   -0.06103   -0.00368   -0.03408
 24 Pd   -0.00204   -0.03926    0.01119
 25 Pd    0.08752   -0.03020   -0.13171
 26 Pd   -0.03027    0.02167   -0.07858
 27 Pd   -0.15067   -0.09116   -0.18621
 28 Au   -0.05422   -0.05745    0.03624
 29 Pd   -0.04082   -0.04089   -0.07481
 30 Pd    0.01993   -0.07470   -0.11239
 31 Pd   -0.09275   -0.06922    0.02678
 32 Au    0.05843   -0.14388    0.04406
 33 Pd    0.02501   -0.07090    0.02923
 34 Au    0.09261   -0.05813    0.17139
 35 Au   -0.11245    0.01995    0.30693
 36 Pd    0.14450    0.00148    0.07793
 37 Au   -0.09383    0.04819    0.03687
 38 Au   -0.19035    0.06141   -0.06674

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.325914    0.012043   10.163686    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089421    2.191511   10.132720    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.616344    4.043336   10.860730    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786719    1.830195   10.874655    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261003    3.665118   11.656423    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495728    1.453459   11.645646    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927373    3.287410   12.482936    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142487    1.117086   12.495201    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.728847    2.902125   13.316014    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907675    0.721745   13.315744    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381371    2.566597   14.156105    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612337    0.337637   14.154540    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.042699    2.182534   14.971182    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.243617    0.024449   14.955139    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.812351    1.811752   15.830894    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.625143    4.045468   15.804925    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500846    1.483622   16.613000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.263886    3.639922   16.624624    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207926    1.133790   17.489847    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977307    3.267821   17.531713    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920726    0.730211   18.291983    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715278    2.908500   18.282922    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.546641    0.400577   19.075298    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372029    2.571021   19.051536    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859577    4.386686   10.084628    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673154    6.598698   10.051973    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377547    6.232931   10.884950    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021387    5.845075   11.648076    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.760839    5.522383   12.495137    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.521023    5.134036   13.342906    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.144257    4.773377   14.124000    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.676538    6.589752   14.987841    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.862370    4.405476   14.973361    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371395    6.207189   15.794217    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.048683    5.871188   16.607462    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.820109    5.501003   17.569701    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493459    5.123042   18.260164    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.134491    4.739604   19.120203    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.945980    6.999429   19.095227    ( 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 05:48:05  -114.574596  -1.91
iter:   2 05:48:53  -134.912959  -1.46  -1.95
iter:   3 05:49:36  -113.243716  -2.03  -1.57
iter:   4 05:50:21  -111.519410  -2.57  -2.18
iter:   5 05:51:05  -111.396252  -3.29  -2.59
iter:   6 05:51:54  -111.413310c -3.73  -2.69
iter:   7 05:52:41  -111.337047c -4.13  -2.70
iter:   8 05:53:27  -111.336190c -4.44  -3.02
iter:   9 05:54:17  -111.329829c -4.46  -3.05
iter:  10 05:55:03  -111.327123c -4.94  -3.22
iter:  11 05:55:48  -111.326909c -5.34  -3.33
iter:  12 05:56:40  -111.325193c -5.10  -3.41
iter:  13 05:57:22  -111.325561c -5.46  -3.51
iter:  14 05:58:11  -111.324926c -5.91  -3.72
iter:  15 05:59:02  -111.324757c -5.60  -3.67
iter:  16 05:59:47  -111.324895c -6.15  -3.92
iter:  17 06:00:33  -111.324766c -6.44  -4.02c
iter:  18 06:01:15  -111.324825c -6.24  -4.09c
iter:  19 06:02:05  -111.324561c -6.53  -4.26c
iter:  20 06:02:53  -111.324719c -7.14  -4.35c
iter:  21 06:03:36  -111.324626c -7.23  -4.47c
iter:  22 06:04:27  -111.324709c -7.32  -4.59c
iter:  23 06:05:16  -111.324730c -7.58c -4.74c

Converged after 23 iterations.

Dipole moment: (-0.643060, -2.143632, 0.139745) |e|*Ang

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

Kinetic:       -187.893789
Potential:      +26.627365
External:        +0.000000
XC:             +53.588031
Entropy (-ST):   -2.078687
Local:           -2.606993
--------------------------
Free energy:   -112.364073
Extrapolated:  -111.324730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41181    1.40147
  0   288     -0.39971    1.34954
  0   289     -0.38287    1.27359
  0   290     -0.35076    1.11958

  1   287     -0.41583    1.41820
  1   288     -0.39935    1.34796
  1   289     -0.36837    1.20524
  1   290     -0.31804    0.95661


Fermi level: -0.32673

No gap

Forces in eV/Ang:
  0 Pd    0.11595   -0.03711    0.01952
  1 Pd    0.03887   -0.01317   -0.00387
  2 Pd   -0.01907    0.02124   -0.06211
  3 Pd    0.05971    0.02880   -0.04280
  4 Pd   -0.08022   -0.01793   -0.16015
  5 Pd   -0.09237    0.03452   -0.14932
  6 Pd    0.02135    0.04871    0.08012
  7 Pd   -0.01531    0.01615    0.15444
  8 Au   -0.02243    0.03854   -0.09986
  9 Pd   -0.02200    0.01677   -0.01044
 10 Pd    0.00923    0.02031   -0.08083
 11 Pd   -0.02177    0.04025   -0.05545
 12 Au    0.03520   -0.01188    0.06894
 13 Pd    0.02591   -0.05522    0.00251
 14 Au   -0.02636   -0.00170    0.03431
 15 Pd   -0.07807    0.02225    0.03025
 16 Pd    0.01950   -0.04551   -0.04268
 17 Pd    0.11569   -0.01095   -0.04565
 18 Pd    0.09826   -0.05434    0.04415
 19 Pd    0.05910    0.05409    0.11656
 20 Pd    0.03061   -0.01668    0.03752
 21 Pd    0.02254    0.01901    0.01215
 22 Pd    0.00127   -0.02487    0.00548
 23 Pd   -0.03740    0.00088    0.00272
 24 Pd    0.03363   -0.03441    0.00321
 25 Pd    0.08077   -0.03194   -0.02012
 26 Pd   -0.04821    0.04279   -0.08580
 27 Pd   -0.07824   -0.09263   -0.08307
 28 Au   -0.02921   -0.00132   -0.00825
 29 Pd   -0.07526    0.01097   -0.07413
 30 Pd    0.05644   -0.04779   -0.02428
 31 Pd   -0.06271   -0.00494    0.07334
 32 Au   -0.01761    0.03409    0.10655
 33 Pd    0.02187    0.04000   -0.01891
 34 Au    0.10109   -0.05432    0.01986
 35 Au   -0.04209   -0.02875    0.15942
 36 Pd    0.03283   -0.00468    0.02361
 37 Au   -0.02681    0.05625    0.04861
 38 Au   -0.18200    0.04153    0.02358

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.359448    0.008601   10.193230    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100173    2.187177   10.146715    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.621710    4.051301   10.841582    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796880    1.834613   10.861754    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.239279    3.662535   11.612820    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482606    1.456128   11.600735    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.922196    3.295184   12.491247    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128425    1.124899   12.516204    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.730952    2.904047   13.296146    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908180    0.725986   13.309122    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380374    2.570910   14.136396    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614947    0.339851   14.141229    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.049561    2.179762   14.978423    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.239382    0.019618   14.946179    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.810079    1.815246   15.835533    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.614906    4.052049   15.806534    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508723    1.479468   16.602731    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284039    3.634737   16.618097    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.233951    1.128266   17.513531    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990217    3.274031   17.574511    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.932480    0.725923   18.310358    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.726332    2.906453   18.292507    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.537291    0.403492   19.075412    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361754    2.572235   19.045318    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863194    4.377787   10.088484    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691284    6.593116   10.040659    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367661    6.241610   10.867393    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.993113    5.823407   11.616531    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.752963    5.525080   12.489216    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.513963    5.135245   13.327453    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.148104    4.764785   14.108209    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665177    6.585492   15.001492    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.860329    4.407478   14.990380    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373870    6.207203   15.790439    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.063822    5.861891   16.614133    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.819068    5.498048   17.630949    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.505755    5.121185   18.266685    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.118696    4.746254   19.136946    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.904329    7.015670   19.099398    ( 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 06:06:15  -115.147271  -1.74
iter:   2 06:07:08  -131.912784  -1.48  -1.92
iter:   3 06:07:59  -113.149818  -1.97  -1.61
iter:   4 06:08:34  -111.564223  -2.63  -2.18
iter:   5 06:09:17  -111.507236  -3.22  -2.58
iter:   6 06:09:54  -111.433416c -3.78  -2.57
iter:   7 06:10:34  -111.405284c -4.31  -2.82
iter:   8 06:11:10  -111.397134c -4.12  -2.96
iter:   9 06:11:51  -111.391756c -4.48  -3.07
iter:  10 06:12:27  -111.392546c -4.81  -3.22
iter:  11 06:13:24  -111.391543c -5.11  -3.22
iter:  12 06:14:28  -111.388151c -4.94  -3.31
iter:  13 06:15:20  -111.387975c -5.39  -3.51
iter:  14 06:16:05  -111.387375c -5.60  -3.63
iter:  15 06:16:46  -111.387252c -5.52  -3.69
iter:  16 06:17:23  -111.387482c -6.18  -3.96
iter:  17 06:17:59  -111.387141c -6.48  -4.02c
iter:  18 06:18:40  -111.387496c -6.19  -4.00
iter:  19 06:19:21  -111.387350c -6.62  -4.23c
iter:  20 06:20:03  -111.387378c -6.97  -4.36c
iter:  21 06:20:43  -111.387372c -7.11  -4.43c
iter:  22 06:21:31  -111.387375c -7.22  -4.52c
iter:  23 06:22:17  -111.387489c -7.56c -4.56c

Converged after 23 iterations.

Dipole moment: (-0.648643, -2.476394, 0.182566) |e|*Ang

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

Kinetic:       -192.208578
Potential:      +30.123272
External:        +0.000000
XC:             +54.344459
Entropy (-ST):   -2.061035
Local:           -2.616126
--------------------------
Free energy:   -112.418007
Extrapolated:  -111.387489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42412    1.40291
  0   288     -0.41380    1.35877
  0   289     -0.39438    1.27144
  0   290     -0.35874    1.09985

  1   287     -0.42488    1.40609
  1   288     -0.41441    1.36146
  1   289     -0.38239    1.21504
  1   290     -0.32819    0.94750


Fermi level: -0.33870

No gap

Forces in eV/Ang:
  0 Pd    0.05611   -0.03969   -0.09858
  1 Pd    0.02983   -0.02350   -0.01245
  2 Pd   -0.09072    0.00366   -0.05887
  3 Pd   -0.00677    0.02602   -0.03313
  4 Pd    0.01722   -0.04693   -0.03888
  5 Pd   -0.01104   -0.00542   -0.03275
  6 Pd    0.02907    0.00152    0.05530
  7 Pd    0.03505   -0.00160    0.06183
  8 Au   -0.05609    0.05210    0.00745
  9 Pd   -0.05283    0.00656    0.02362
 10 Pd   -0.00789    0.03242   -0.00203
 11 Pd   -0.04283    0.03508   -0.04922
 12 Au   -0.00245   -0.02960    0.10793
 13 Pd    0.01991   -0.04891    0.05426
 14 Au   -0.00017   -0.03777    0.02458
 15 Pd    0.01482   -0.01415    0.03536
 16 Pd    0.02682   -0.03121   -0.02877
 17 Pd    0.01437   -0.00245   -0.01719
 18 Pd   -0.00152   -0.02418   -0.02061
 19 Pd    0.01967    0.01257    0.03532
 20 Pd   -0.02054   -0.02268   -0.03386
 21 Pd   -0.01258    0.02108   -0.03414
 22 Pd    0.03680   -0.05208   -0.02808
 23 Pd    0.02744    0.02262   -0.02053
 24 Pd    0.04337   -0.01766   -0.02446
 25 Pd    0.02412    0.01126    0.04524
 26 Pd   -0.01858    0.02999   -0.06425
 27 Pd    0.00842   -0.00266    0.01907
 28 Au   -0.02544    0.02081    0.01653
 29 Pd   -0.03252    0.04439   -0.00355
 30 Pd   -0.01791    0.01476    0.01246
 31 Pd    0.00272    0.00591    0.05085
 32 Au    0.03536    0.00560    0.05203
 33 Pd    0.04755    0.00881   -0.05258
 34 Au    0.01238    0.01287   -0.00854
 35 Au   -0.00820    0.01493    0.04853
 36 Pd   -0.03238   -0.00776   -0.04663
 37 Au    0.02399    0.01950    0.01130
 38 Au   -0.08566    0.00557    0.06459

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.374069    0.003881   10.191215    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106161    2.183263   10.149813    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.613549    4.053917   10.829814    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797821    1.838259   10.854436    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.236006    3.656663   11.598057    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479852    1.455220   11.585828    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.923674    3.296765   12.499101    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.127862    1.126914   12.526122    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.724973    2.910150   13.294467    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902961    0.728425   13.310565    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378355    2.575639   14.131464    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611427    0.343959   14.132448    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.052085    2.176274   14.991290    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.239567    0.013653   14.949183    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.809638    1.813614   15.837409    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.614572    4.051647   15.809591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514043    1.475643   16.597126    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289597    3.633549   16.615481    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239618    1.124355   17.518380    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995266    3.276686   17.589420    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933007    0.722160   18.312073    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.727978    2.907730   18.291647    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.538625    0.398790   19.072008    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362541    2.575214   19.040795    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868561    4.373691   10.086640    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698033    6.593404   10.042238    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.363589    6.246762   10.856204    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.986848    5.818500   11.610433    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.747958    5.527803   12.490103    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.509527    5.140247   13.323854    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.145884    4.764631   14.104926    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663010    6.584516   15.009829    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.864945    4.406576   14.999163    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379948    6.206678   15.783835    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.067929    5.861623   16.616045    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.817748    5.499877   17.652553    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.505803    5.119874   18.263060    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.117019    4.749532   19.142066    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.885226    7.020361   19.107089    ( 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 06:23:21  -111.802709  -2.65
iter:   2 06:24:06  -115.069653  -2.44  -2.41
iter:   3 06:24:52  -111.613457  -2.78  -1.98
iter:   4 06:25:30  -111.428619  -3.56  -2.59
iter:   5 06:26:15  -111.410475c -4.23  -3.04
iter:   6 06:26:51  -111.412845c -4.81  -3.25
iter:   7 06:27:32  -111.406278c -4.88  -3.26
iter:   8 06:28:12  -111.405525c -5.27  -3.51
iter:   9 06:28:58  -111.405484c -5.40  -3.62
iter:  10 06:29:43  -111.404571c -5.71  -3.83
iter:  11 06:30:18  -111.405287c -6.14  -3.83
iter:  12 06:30:56  -111.404685c -6.21  -3.94
iter:  13 06:31:40  -111.404818c -6.40  -4.15c
iter:  14 06:32:19  -111.404624c -6.49  -4.27c
iter:  15 06:33:07  -111.404682c -7.11  -4.43c
iter:  16 06:33:44  -111.404699c -7.29  -4.56c
iter:  17 06:34:41  -111.404644c -7.35  -4.68c
iter:  18 06:35:32  -111.404738c -7.75c -4.70c

Converged after 18 iterations.

Dipole moment: (-0.450021, -2.243125, 0.157035) |e|*Ang

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

Kinetic:       -194.005577
Potential:      +31.618704
External:        +0.000000
XC:             +54.616015
Entropy (-ST):   -2.054737
Local:           -2.606511
--------------------------
Free energy:   -112.432107
Extrapolated:  -111.404738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42914    1.40519
  0   288     -0.41845    1.35955
  0   289     -0.39776    1.26636
  0   290     -0.36098    1.08877

  1   287     -0.42666    1.39475
  1   288     -0.41973    1.36512
  1   289     -0.38706    1.21595
  1   290     -0.33324    0.95038


Fermi level: -0.34318

No gap

Forces in eV/Ang:
  0 Pd    0.02716   -0.02337   -0.05674
  1 Pd    0.02060   -0.01322   -0.00268
  2 Pd   -0.04182   -0.00731   -0.01300
  3 Pd   -0.00062    0.01500   -0.00385
  4 Pd    0.00082   -0.01590   -0.01085
  5 Pd    0.00479    0.00347   -0.00392
  6 Pd    0.00068   -0.00175    0.02526
  7 Pd    0.00843   -0.00251    0.00645
  8 Au   -0.01012    0.02241   -0.01700
  9 Pd   -0.02700    0.00724    0.01187
 10 Pd   -0.00251    0.00899   -0.00612
 11 Pd   -0.01597    0.02981   -0.05236
 12 Au   -0.02608    0.00241    0.06001
 13 Pd   -0.00301   -0.02036    0.02978
 14 Au    0.01989   -0.03580    0.03204
 15 Pd    0.02605   -0.00886    0.02477
 16 Pd    0.00733   -0.00563   -0.01403
 17 Pd    0.00436    0.00651    0.00704
 18 Pd   -0.02839   -0.01129    0.01207
 19 Pd    0.00236    0.00259    0.02048
 20 Pd    0.00351   -0.00962   -0.02958
 21 Pd   -0.00529   -0.01178   -0.02266
 22 Pd   -0.00540   -0.01499   -0.04221
 23 Pd    0.02278    0.01578   -0.02110
 24 Pd    0.01557   -0.00404   -0.01264
 25 Pd    0.00530    0.01530    0.04007
 26 Pd   -0.00353    0.00121   -0.03359
 27 Pd    0.02362    0.01295    0.00704
 28 Au   -0.01565    0.01084    0.01048
 29 Pd   -0.01942    0.02156   -0.03457
 30 Pd   -0.00016    0.00220    0.00649
 31 Pd    0.02057   -0.01466    0.04202
 32 Au    0.00204    0.00253    0.05204
 33 Pd    0.02418    0.00762   -0.03257
 34 Au    0.01114   -0.00681   -0.00254
 35 Au   -0.02641    0.02125    0.02427
 36 Pd   -0.01301   -0.00108   -0.03750
 37 Au    0.01515   -0.00304   -0.00107
 38 Au   -0.02315    0.00451    0.06082

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.390236   -0.002307   10.186458    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.113959    2.178488   10.153450    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604368    4.055125   10.819442    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799265    1.842819   10.848398    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.231185    3.651176   11.583346    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478781    1.455245   11.571709    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.923302    3.298102   12.508167    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.125895    1.128735   12.533059    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.720801    2.916880   13.289545    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896679    0.732164   13.312701    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376148    2.579802   14.125073    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608103    0.351234   14.117318    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.050884    2.175591   15.007405    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.237679    0.007311   14.953463    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.812625    1.809000   15.842627    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.617406    4.050563   15.814268    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518975    1.472942   16.590847    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295394    3.633916   16.615454    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.240533    1.119652   17.527607    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999578    3.279310   17.606118    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.935754    0.718110   18.311392    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.729763    2.905307   18.289375    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.536275    0.394983   19.062867    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365371    2.579469   19.033766    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873743    4.369968   10.084197    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.704365    6.595590   10.047485    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360085    6.250093   10.843081    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.983860    5.815864   11.603699    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.741666    5.530744   12.491997    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503592    5.145900   13.313909    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.145016    4.763534   14.101599    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664034    6.580160   15.022363    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.867745    4.405080   15.013985    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387252    6.206653   15.775102    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.073605    5.858973   16.618850    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.811576    5.504648   17.676097    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.506306    5.118933   18.256145    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.116163    4.751117   19.146226    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.867240    7.025626   19.121064    ( 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 06:36:38  -111.771497  -2.55
iter:   2 06:37:18  -112.908805  -2.65  -2.42
iter:   3 06:37:58  -111.932957  -2.88  -2.17
iter:   4 06:38:39  -111.435869  -3.61  -2.34
iter:   5 06:39:20  -111.421241  -4.34  -3.06
iter:   6 06:40:03  -111.419192c -4.78  -3.23
iter:   7 06:40:48  -111.416089c -4.73  -3.33
iter:   8 06:41:37  -111.415777c -5.27  -3.49
iter:   9 06:42:21  -111.414870c -5.38  -3.66
iter:  10 06:43:10  -111.416183c -5.72  -3.65
iter:  11 06:43:57  -111.415168c -6.06  -3.80
iter:  12 06:44:39  -111.415174c -5.96  -3.93
iter:  13 06:45:23  -111.415558c -6.39  -4.12c
iter:  14 06:46:05  -111.415208c -6.38  -4.04c
iter:  15 06:46:48  -111.415162c -6.79  -4.29c
iter:  16 06:47:31  -111.414819c -6.75  -4.40c
iter:  17 06:48:10  -111.415029c -7.29  -4.36c
iter:  18 06:48:56  -111.414994c -7.44c -4.64c

Converged after 18 iterations.

Dipole moment: (-0.210235, -1.972753, 0.126787) |e|*Ang

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

Kinetic:       -195.429210
Potential:      +32.790098
External:        +0.000000
XC:             +54.860146
Entropy (-ST):   -2.048618
Local:           -2.611719
--------------------------
Free energy:   -112.439303
Extrapolated:  -111.414994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43365    1.40858
  0   288     -0.42221    1.35982
  0   289     -0.39967    1.25804
  0   290     -0.36271    1.07901

  1   287     -0.42821    1.38564
  1   288     -0.42388    1.36705
  1   289     -0.39019    1.21327
  1   290     -0.33706    0.95097


Fermi level: -0.34687

No gap

Forces in eV/Ang:
  0 Pd   -0.00784   -0.00241   -0.01709
  1 Pd    0.00249    0.00433    0.00616
  2 Pd    0.00670   -0.00670    0.01424
  3 Pd    0.00120   -0.00480    0.02060
  4 Pd    0.01072    0.01554    0.02338
  5 Pd    0.02317   -0.00411    0.01507
  6 Pd   -0.02279   -0.00150    0.00266
  7 Pd   -0.00874    0.00341   -0.01549
  8 Au    0.00667    0.00319    0.00953
  9 Pd   -0.00758    0.01217    0.02319
 10 Pd    0.00786    0.00175    0.00284
 11 Pd    0.00998   -0.00401   -0.02757
 12 Au   -0.01958   -0.01517    0.00383
 13 Pd   -0.00708    0.01240    0.00015
 14 Au    0.00763   -0.00634   -0.01707
 15 Pd    0.02152   -0.00480   -0.01160
 16 Pd    0.00600    0.00515   -0.01308
 17 Pd   -0.01507    0.00867    0.00478
 18 Pd   -0.02915    0.00639    0.01787
 19 Pd   -0.01312   -0.02887    0.00025
 20 Pd   -0.01322   -0.00345   -0.01901
 21 Pd    0.00196    0.00231   -0.00795
 22 Pd    0.00601    0.00203   -0.03098
 23 Pd    0.00588   -0.00656   -0.00261
 24 Pd   -0.01449    0.01005    0.00491
 25 Pd   -0.01416    0.01125    0.02906
 26 Pd    0.01924   -0.01572    0.00251
 27 Pd    0.02108    0.01858    0.00534
 28 Au   -0.01280    0.00204    0.02603
 29 Pd    0.01653    0.00564   -0.01855
 30 Pd   -0.01161    0.00989   -0.00971
 31 Pd    0.01105   -0.00937    0.00394
 32 Au    0.00855   -0.02041    0.01129
 33 Pd    0.01473   -0.01573   -0.04028
 34 Au   -0.01601    0.00786    0.01646
 35 Au    0.00051    0.00502    0.00504
 36 Pd   -0.01441    0.00224   -0.02281
 37 Au    0.00559   -0.00605   -0.00332
 38 Au    0.00827    0.01122    0.04423

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.125    18.125   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     85.326    85.326   1.3% ||
Hamiltonian:                                13.107     0.070   0.0% |
 Atomic:                                     1.586     0.687   0.0% |
  XC Correction:                             0.899     0.899   0.0% |
 Calculate atomic Hamiltonians:              6.422     6.422   0.1% |
 Communicate:                                0.202     0.202   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 4.776     4.776   0.1% |
LCAO initialization:                        63.171     0.370   0.0% |
 LCAO eigensolver:                           4.886     0.002   0.0% |
  Calculate projections:                     0.038     0.038   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.336     0.336   0.0% |
  Potential matrix:                          4.444     4.444   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              56.792    56.792   0.9% |
 Set positions (LCAO WFS):                   1.123     0.253   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.588     0.588   0.0% |
  ST tci:                                    0.218     0.218   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.515     0.515   0.0% |
Redistribute:                                0.081     0.081   0.0% |
SCF-cycle:                                6434.173   178.233   2.7% ||
 Davidson:                                5438.537  1006.646  15.1% |-----|
  Apply H:                                 520.740   509.251   7.7% |--|
   HMM T:                                   11.490    11.490   0.2% |
  Subspace diag:                           921.924     0.041   0.0% |
   calc_h_matrix:                          686.522   164.974   2.5% ||
    Apply H:                               521.548   509.944   7.7% |--|
     HMM T:                                 11.604    11.604   0.2% |
   diagonalize:                             16.628    16.628   0.3% |
   rotate_psi:                             218.732   218.732   3.3% ||
  calc. matrices:                         1997.645   961.412  14.5% |-----|
   Apply H:                               1036.233  1013.658  15.2% |-----|
    HMM T:                                  22.575    22.575   0.3% |
  diagonalize:                             551.038   551.038   8.3% |--|
  rotate_psi:                              440.543   440.543   6.6% |--|
 Density:                                  485.283     0.008   0.0% |
  Atomic density matrices:                   1.353     1.353   0.0% |
  Mix:                                     192.443   192.443   2.9% ||
  Multipole moments:                         0.136     0.136   0.0% |
  Pseudo density:                          291.343   291.336   4.4% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              313.598     1.865   0.0% |
  Atomic:                                   47.958    26.984   0.4% |
   XC Correction:                           20.973    20.973   0.3% |
  Calculate atomic Hamiltonians:           147.245   147.245   2.2% ||
  Communicate:                               4.732     4.732   0.1% |
  Poisson:                                   1.013     1.013   0.0% |
  XC 3D grid:                              110.785   110.785   1.7% ||
 Orthonormalize:                            18.522     0.003   0.0% |
  calc_s_matrix:                             3.380     3.380   0.1% |
  inverse-cholesky:                          0.322     0.322   0.0% |
  projections:                              10.439    10.439   0.2% |
  rotate_psi_s:                              4.379     4.379   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.100    35.100   0.5% |
-------------------------------------------------------------------
Total:                                              6649.600 100.0%

Memory usage: 925.93 MiB
Date: Mon Mar 27 06:49:08 2023
