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

User:   lacmarco@node418.cluster
Date:   Mon Mar 27 03:05:08 2023
Arch:   x86_64
Pid:    937
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: 175.96 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              
                          Pd                   
                   Pd                          
             Pd     Au      Au     Au          
              Pd      Au     Pd                
        Pd             Pd             Au       
                PPd             Au             
           Au             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PAu                
        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 Au     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 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 Au     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Au    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 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)
  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 03:07:11  -143.452686
iter:   2 03:08:00  -140.854171  -1.29  -1.21
iter:   3 03:08:48  -140.781559  -1.57  -1.24
iter:   4 03:09:37  -129.861609  -1.41  -1.24
iter:   5 03:10:26  -122.097731  -0.73  -1.32
iter:   6 03:11:15  -118.058176  -1.45  -1.61
iter:   7 03:12:04  -114.698129  -2.05  -1.77
iter:   8 03:12:53  -112.567074  -2.11  -1.81
iter:   9 03:13:43  -113.380049  -2.30  -1.93
iter:  10 03:14:31  -111.424005  -2.26  -1.93
iter:  11 03:15:20  -111.344909  -2.97  -2.14
iter:  12 03:16:12  -111.168768c -2.85  -2.17
iter:  13 03:17:02  -111.108523c -3.22  -2.27
iter:  14 03:17:53  -111.233035c -3.00  -2.33
iter:  15 03:18:43  -111.026255c -3.34  -2.36
iter:  16 03:19:34  -110.981985c -3.67  -2.50
iter:  17 03:20:24  -110.986000c -3.70  -2.67
iter:  18 03:21:15  -110.958531c -3.90  -2.75
iter:  19 03:22:06  -110.960607c -4.47  -3.06
iter:  20 03:22:57  -110.950730c -4.57  -3.12
iter:  21 03:23:48  -110.951791c -5.33  -3.42
iter:  22 03:24:38  -110.950695c -5.49  -3.49
iter:  23 03:25:29  -110.951683c -5.45  -3.56
iter:  24 03:26:19  -110.952031c -5.92  -3.61
iter:  25 03:27:09  -110.952058c -6.00  -3.67
iter:  26 03:28:00  -110.952882c -5.89  -3.78
iter:  27 03:28:52  -110.951187c -6.03  -3.80
iter:  28 03:29:43  -110.951509c -6.77  -3.94
iter:  29 03:30:33  -110.951316c -6.66  -4.06c
iter:  30 03:31:23  -110.951376c -6.37  -4.12c
iter:  31 03:32:13  -110.951512c -6.93  -4.26c
iter:  32 03:33:04  -110.951549c -7.31  -4.37c
iter:  33 03:33:53  -110.951937c -7.06  -4.44c
iter:  34 03:34:43  -110.951626c -7.49c -4.42c

Converged after 34 iterations.

Dipole moment: (2.192000, 2.003929, -0.318375) |e|*Ang

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

Kinetic:       -175.802203
Potential:      +16.697637
External:        +0.000000
XC:             +51.784873
Entropy (-ST):   -2.077858
Local:           -2.593004
--------------------------
Free energy:   -111.990555
Extrapolated:  -110.951626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39898    1.48716
  0   288     -0.37928    1.40848
  0   289     -0.36865    1.36327
  0   290     -0.31564    1.11510

  1   287     -0.36125    1.33075
  1   288     -0.34197    1.24236
  1   289     -0.33277    1.19856
  1   290     -0.31305    1.10230


Fermi level: -0.29252

No gap

Forces in eV/Ang:
  0 Pd    0.24960    0.09187    0.61607
  1 Pd    0.03279   -0.10593    0.33980
  2 Pd    0.00624    0.07250    0.08954
  3 Pd    0.10020    0.03636    0.01268
  4 Pd   -0.20880    0.00138   -0.26111
  5 Pd   -0.01232    0.01420   -0.21173
  6 Au   -0.14243   -0.05950   -0.32926
  7 Pd   -0.20485   -0.11008   -0.10544
  8 Pd    0.37989   -0.09989   -0.20560
  9 Pd    0.07788   -0.18670   -0.26689
 10 Pd    0.01630   -0.03448    0.05996
 11 Pd    0.18355   -0.02864   -0.27373
 12 Pd   -0.44772   -0.07600    0.00093
 13 Pd   -0.17754    0.30432   -0.30457
 14 Au    0.12302    0.17525    0.04233
 15 Pd    0.28370   -0.25247   -0.06512
 16 Pd    0.15942    0.21117   -0.26998
 17 Pd    0.06243   -0.28671   -0.06785
 18 Pd    0.20804    0.43911    0.10507
 19 Pd   -0.12109   -0.26358    0.49653
 20 Pd    0.10365    0.16179    0.33348
 21 Pd   -0.04197   -0.06914    0.09239
 22 Pd   -0.25824    0.08798    0.12761
 23 Au    0.04024    0.28242    0.25702
 24 Pd    0.03948    0.06034    0.13395
 25 Pd   -0.05862   -0.04051    0.10928
 26 Pd   -0.05694    0.04467    0.08210
 27 Pd   -0.17708    0.08590   -0.32123
 28 Pd    0.09138    0.11437   -0.29247
 29 Pd    0.10532   -0.20458   -0.29027
 30 Pd   -0.19647   -0.00282   -0.21730
 31 Au   -0.11645    0.16418   -0.31098
 32 Au   -0.10215   -0.12492   -0.28177
 33 Au    0.08532   -0.19212    0.06544
 34 Au   -0.20736   -0.06883    0.03159
 35 Au    0.38495   -0.08178    1.04284
 36 Pd    0.01707   -0.03545    0.09318
 37 Pd   -0.16235   -0.07220   -0.17998
 38 Au   -0.05444    0.05872    0.20754

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304607    0.009187   10.130621    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077759    2.187618   10.102994    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588023    4.037305   10.897193    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802587    1.835479   10.889507    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258768    3.663823   11.681353    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483583    1.466894   11.686291    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.957653    3.291367   12.493763    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156578    1.088098   12.516145    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727972    2.920959   13.325354    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902939    0.714067   13.319225    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383861    2.561132   14.171135    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605754    0.363504   14.137766    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.029708    2.190612   14.984457    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261893    0.030432   14.953907    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.804869    1.849368   15.807823    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.615769    4.004807   15.797077    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500757    1.486591   16.595816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285890    3.635015   16.616030    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197867    1.143016   17.452547    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.959786    3.270959   17.491692    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905516    0.748916   18.294612    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685786    2.924035   18.270503    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561575    0.375167   19.093250    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.386255    2.592822   19.106192    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873260    4.402457   10.082409    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658282    6.590583   10.079942    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376537    6.232733   10.896449    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056772    5.870487   11.675341    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.775866    5.506966   12.497443    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495347    5.108702   13.316888    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.157417    4.762510   14.143409    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.652498    6.611052   14.953266    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.859097    4.383931   14.956187    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.390763    6.209054   15.810134    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.053744    5.855015   16.625973    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.805223    5.487351   17.546324    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486523    5.125615   18.270583    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.160828    4.755572   19.062492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.966452    6.966875   19.101243    ( 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 03:36:00  -137.958071  -1.16
iter:   2 03:36:51  -247.578015  -0.37  -1.47
iter:   3 03:37:43  -123.707604  -1.18  -1.12
iter:   4 03:38:33  -113.399515  -1.78  -1.77
iter:   5 03:39:23  -111.956628  -2.34  -2.12
iter:   6 03:40:13  -111.666212  -3.01  -2.24
iter:   7 03:41:02  -111.576272  -2.89  -2.33
iter:   8 03:42:01  -111.360712  -3.63  -2.37
iter:   9 03:42:53  -111.301459c -3.25  -2.57
iter:  10 03:43:44  -111.282315c -3.88  -2.76
iter:  11 03:44:34  -111.274178c -4.24  -2.87
iter:  12 03:45:26  -111.270797c -4.50  -2.97
iter:  13 03:46:18  -111.271623c -4.43  -3.05
iter:  14 03:47:09  -111.275150c -4.69  -3.22
iter:  15 03:48:00  -111.267552c -5.09  -3.02
iter:  16 03:48:51  -111.266423c -4.90  -3.35
iter:  17 03:49:42  -111.266887c -5.22  -3.57
iter:  18 03:50:33  -111.267060c -5.56  -3.65
iter:  19 03:51:24  -111.266440c -5.72  -3.70
iter:  20 03:52:16  -111.267218c -6.02  -3.84
iter:  21 03:53:07  -111.265691c -5.95  -3.79
iter:  22 03:53:58  -111.266193c -6.30  -3.78
iter:  23 03:54:49  -111.266186c -6.50  -4.07c
iter:  24 03:55:40  -111.266248c -6.67  -4.21c
iter:  25 03:56:38  -111.266269c -6.77  -4.37c
iter:  26 03:57:41  -111.266164c -7.19  -4.54c
iter:  27 03:58:32  -111.266387c -7.35  -4.60c
iter:  28 03:59:24  -111.266188c -7.55c -4.48c

Converged after 28 iterations.

Dipole moment: (1.851796, 0.022051, -0.090865) |e|*Ang

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

Kinetic:       -184.539750
Potential:      +24.088551
External:        +0.000000
XC:             +52.841444
Entropy (-ST):   -2.073330
Local:           -2.619769
--------------------------
Free energy:   -112.302853
Extrapolated:  -111.266188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40367    1.47137
  0   288     -0.38848    1.41023
  0   289     -0.37589    1.35657
  0   290     -0.32182    1.10226

  1   287     -0.36892    1.32579
  1   288     -0.35422    1.25859
  1   289     -0.33885    1.18558
  1   290     -0.31639    1.07531


Fermi level: -0.30130

No gap

Forces in eV/Ang:
  0 Pd    0.15039    0.05106    0.26063
  1 Pd    0.02688   -0.08301    0.09858
  2 Pd   -0.00159    0.02110   -0.09795
  3 Pd    0.09375    0.01276   -0.05421
  4 Pd   -0.10797   -0.04187   -0.22354
  5 Pd   -0.02242    0.04291   -0.22271
  6 Au   -0.04975   -0.00719    0.03905
  7 Pd   -0.08651    0.05081    0.07777
  8 Pd    0.05240   -0.04913   -0.07751
  9 Pd    0.05774    0.07012   -0.04516
 10 Pd    0.01635    0.03423   -0.16367
 11 Pd   -0.02297   -0.02176   -0.06923
 12 Pd   -0.00874    0.04605   -0.12380
 13 Pd   -0.08220   -0.07550   -0.04445
 14 Au   -0.05961   -0.04724   -0.04728
 15 Pd   -0.04088    0.13419   -0.03984
 16 Pd    0.06274   -0.06524    0.03165
 17 Pd    0.05354   -0.05429   -0.01742
 18 Pd    0.06816   -0.12293    0.20663
 19 Pd    0.07358    0.03391    0.21689
 20 Pd    0.04916   -0.00755    0.09991
 21 Pd    0.04555   -0.08608    0.09687
 22 Pd   -0.03878    0.11194    0.04930
 23 Au   -0.05364    0.02308    0.17647
 24 Pd    0.04104   -0.00693   -0.00499
 25 Pd    0.06673   -0.02887   -0.04341
 26 Pd   -0.02811    0.02949   -0.08183
 27 Pd   -0.15328   -0.10124   -0.15998
 28 Pd   -0.06158   -0.02281   -0.04643
 29 Pd    0.02761   -0.02328   -0.02379
 30 Pd   -0.01277   -0.00008   -0.18184
 31 Au   -0.04986   -0.09430    0.12473
 32 Au   -0.01647    0.09190    0.06408
 33 Au   -0.14072    0.04925   -0.07314
 34 Au    0.29486    0.01670   -0.01026
 35 Au    0.01088    0.02224    0.29130
 36 Pd    0.07816   -0.01753    0.06250
 37 Pd   -0.08316    0.02863   -0.08931
 38 Au   -0.14347    0.08095    0.00733

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328236    0.017370   10.175733    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081714    2.175299   10.122480    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587975    4.041470   10.887524    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816058    1.837828   10.883319    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241132    3.658853   11.648727    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480626    1.472341   11.654884    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.948478    3.289158   12.490955    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141596    1.091669   12.523042    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.742852    2.912824   13.311429    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911604    0.718207   13.307774    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386184    2.564438   14.152946    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607176    0.360255   14.123285    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.018504    2.194388   14.969691    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.248046    0.028319   14.941685    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.800541    1.847702   15.803136    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.617324    4.015106   15.790841    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511869    1.483590   16.593471    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293701    3.622024   16.612409    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210730    1.138297   17.479612    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.965828    3.269029   17.528866    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913740    0.751686   18.314114    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690274    2.912184   18.284170    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551082    0.390535   19.102035    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.380761    2.601987   19.133103    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879058    4.402999   10.084853    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664923    6.586215   10.077237    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371888    6.237269   10.888537    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.034445    5.860343   11.648942    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.770585    5.506837   12.485259    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.501035    5.101278   13.307459    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.151433    4.762436   14.116757    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.643900    6.603514   14.961108    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.854811    4.392074   14.957447    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.375891    6.210577   15.802882    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.084259    5.855447   16.625464    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.815258    5.488152   17.604784    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.496247    5.122716   18.280163    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147211    4.757353   19.047739    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.948079    6.977877   19.106828    ( 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 04:00:41  -119.482088  -1.70
iter:   2 04:01:32  -160.462591  -1.06  -1.76
iter:   3 04:02:23  -116.156597  -1.72  -1.39
iter:   4 04:03:15  -111.972526  -2.25  -2.00
iter:   5 04:04:07  -111.523481  -2.89  -2.39
iter:   6 04:04:58  -111.499730  -3.48  -2.55
iter:   7 04:05:50  -111.407362c -3.62  -2.61
iter:   8 04:06:42  -111.388772c -4.27  -2.79
iter:   9 04:07:34  -111.377452c -4.10  -2.89
iter:  10 04:08:47  -111.372748c -4.52  -3.05
iter:  11 04:09:49  -111.371058c -5.01  -3.14
iter:  12 04:10:43  -111.371468c -4.58  -3.22
iter:  13 04:11:37  -111.368404c -5.12  -3.14
iter:  14 04:12:30  -111.366122c -5.33  -3.47
iter:  15 04:13:24  -111.365952c -5.55  -3.49
iter:  16 04:14:18  -111.365855c -5.68  -3.65
iter:  17 04:15:12  -111.365962c -5.78  -3.84
iter:  18 04:16:05  -111.366228c -6.14  -3.93
iter:  19 04:16:59  -111.365187c -6.20  -3.94
iter:  20 04:17:53  -111.365721c -6.38  -3.86
iter:  21 04:18:45  -111.365506c -6.71  -4.15c
iter:  22 04:19:39  -111.365518c -6.76  -4.25c
iter:  23 04:20:32  -111.365560c -7.02  -4.39c
iter:  24 04:21:24  -111.365629c -7.36  -4.51c
iter:  25 04:22:18  -111.365588c -7.40c -4.62c

Converged after 25 iterations.

Dipole moment: (1.723213, -0.464333, -0.036665) |e|*Ang

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

Kinetic:       -188.883506
Potential:      +27.649071
External:        +0.000000
XC:             +53.508158
Entropy (-ST):   -2.059731
Local:           -2.609446
--------------------------
Free energy:   -112.395453
Extrapolated:  -111.365588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40979    1.45988
  0   288     -0.39378    1.39448
  0   289     -0.38701    1.36552
  0   290     -0.33242    1.10986

  1   287     -0.37701    1.32143
  1   288     -0.36487    1.26598
  1   289     -0.34351    1.16423
  1   290     -0.32200    1.05814


Fermi level: -0.31036

No gap

Forces in eV/Ang:
  0 Pd    0.08162    0.00435    0.02902
  1 Pd    0.05490   -0.04391    0.01345
  2 Pd   -0.01706    0.02352   -0.11404
  3 Pd    0.02071    0.02306   -0.05906
  4 Pd   -0.03411   -0.03608   -0.17402
  5 Pd   -0.02368    0.00727   -0.14146
  6 Au    0.03231    0.02803    0.06294
  7 Pd    0.00216    0.02778    0.13785
  8 Pd   -0.06029    0.02641    0.00028
  9 Pd   -0.03070    0.02787    0.03678
 10 Pd   -0.04094    0.01770   -0.08481
 11 Pd   -0.03081    0.02248   -0.02880
 12 Pd    0.07726   -0.02338    0.02535
 13 Pd   -0.00594   -0.06691    0.00150
 14 Au   -0.05502    0.02549   -0.01346
 15 Pd   -0.08848    0.00924    0.03415
 16 Pd    0.00083   -0.04199    0.04576
 17 Pd    0.04438    0.04114   -0.02218
 18 Pd    0.04824   -0.07000    0.09746
 19 Pd    0.08600    0.03093    0.07143
 20 Pd    0.00887   -0.03739    0.04075
 21 Pd    0.05635   -0.01598    0.00053
 22 Pd    0.04340   -0.00342   -0.03425
 23 Au   -0.03068   -0.01200    0.07445
 24 Pd    0.02301   -0.05041   -0.01769
 25 Pd    0.09425    0.00179   -0.01586
 26 Pd   -0.02587    0.01455   -0.10470
 27 Pd   -0.09833   -0.10974   -0.05889
 28 Pd   -0.04651   -0.00491    0.04285
 29 Pd   -0.05346    0.05345   -0.02664
 30 Pd   -0.00557    0.02792   -0.03246
 31 Au   -0.07916    0.00417    0.06475
 32 Au    0.03069   -0.02913    0.06417
 33 Au    0.11296    0.02330    0.01638
 34 Au    0.02150    0.00112   -0.03998
 35 Au    0.01134   -0.00865    0.15470
 36 Pd    0.05346   -0.01044    0.00054
 37 Pd   -0.02817    0.06341   -0.05684
 38 Au   -0.14285    0.06292    0.05193

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.352495    0.022246   10.204669    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091858    2.162734   10.135989    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585469    4.047455   10.867764    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.825515    1.842620   10.872233    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.226782    3.651550   11.607015    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475792    1.475687   11.619110    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.948126    3.291814   12.495425    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133754    1.095903   12.545128    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.744004    2.912489   13.303701    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911238    0.721763   13.305747    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381122    2.567952   14.133959    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605270    0.362044   14.110170    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.020504    2.191425   14.967851    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.239746    0.021071   14.933620    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792082    1.852967   15.799822    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.608000    4.017446   15.792807    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518140    1.478640   16.596241    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304095    3.619826   16.606888    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225363    1.131185   17.505855    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979617    3.269810   17.559711    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.919450    0.749052   18.331653    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699954    2.904426   18.290579    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550518    0.396951   19.101770    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.374528    2.607043   19.157631    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885201    4.396354   10.084721    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680920    6.584330   10.075115    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365549    6.241720   10.870762    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009034    5.841002   11.626184    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762663    5.507406   12.483559    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496436    5.104033   13.296409    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.145976    4.766565   14.099102    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.627344    6.603199   14.970145    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.856566    4.389339   14.964223    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.388162    6.212380   15.803339    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.096717    5.854965   16.619643    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.825366    5.486191   17.662757    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.508198    5.119618   18.285017    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.135843    4.766699   19.031423    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.918954    6.992232   19.119221    ( 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 04:23:35  -114.996935  -1.87
iter:   2 04:24:27  -135.273387  -1.43  -1.93
iter:   3 04:25:19  -113.664950  -2.00  -1.57
iter:   4 04:26:11  -111.664871  -2.56  -2.13
iter:   5 04:27:03  -111.484145  -3.20  -2.55
iter:   6 04:27:55  -111.479965c -3.76  -2.73
iter:   7 04:28:59  -111.431469c -4.19  -2.77
iter:   8 04:29:53  -111.426311c -4.27  -3.01
iter:   9 04:30:44  -111.423375c -4.57  -3.12
iter:  10 04:31:35  -111.420718c -4.99  -3.22
iter:  11 04:32:26  -111.419681c -5.17  -3.33
iter:  12 04:33:17  -111.418250c -5.12  -3.46
iter:  13 04:34:08  -111.421339c -5.42  -3.64
iter:  14 04:34:59  -111.417924c -5.67  -3.61
iter:  15 04:35:49  -111.418065c -5.84  -3.58
iter:  16 04:36:40  -111.418115c -5.77  -3.88
iter:  17 04:37:32  -111.418259c -6.44  -4.00
iter:  18 04:38:23  -111.418038c -6.44  -4.05c
iter:  19 04:39:13  -111.418046c -6.43  -4.19c
iter:  20 04:40:04  -111.417661c -6.70  -4.33c
iter:  21 04:40:54  -111.417904c -7.27  -4.32c
iter:  22 04:41:45  -111.417847c -7.29  -4.48c
iter:  23 04:42:36  -111.417969c -7.32  -4.58c
iter:  24 04:43:28  -111.417967c -7.71c -4.75c

Converged after 24 iterations.

Dipole moment: (1.783804, -0.952745, 0.022358) |e|*Ang

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

Kinetic:       -192.764225
Potential:      +30.812944
External:        +0.000000
XC:             +54.163546
Entropy (-ST):   -2.044068
Local:           -2.608197
--------------------------
Free energy:   -112.440001
Extrapolated:  -111.417967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41910    1.45094
  0   288     -0.40413    1.38931
  0   289     -0.39749    1.36082
  0   290     -0.34678    1.12360

  1   287     -0.38951    1.32560
  1   288     -0.37626    1.26518
  1   289     -0.35208    1.14965
  1   290     -0.33143    1.04746


Fermi level: -0.32193

No gap

Forces in eV/Ang:
  0 Pd    0.04271   -0.03072   -0.07422
  1 Pd    0.05872   -0.01137   -0.01507
  2 Pd   -0.02290    0.00794   -0.07450
  3 Pd   -0.02454    0.01472   -0.03579
  4 Pd    0.01706   -0.02767   -0.07759
  5 Pd   -0.00634   -0.02103   -0.05051
  6 Au    0.01414    0.01471    0.03131
  7 Pd    0.02909    0.00380    0.04923
  8 Pd   -0.06329    0.04394   -0.01287
  9 Pd   -0.03996    0.00286    0.03899
 10 Pd   -0.04039    0.02590    0.00303
 11 Pd   -0.03338    0.04614   -0.02328
 12 Pd    0.02099    0.00015    0.09610
 13 Pd   -0.00970   -0.02915    0.03822
 14 Au   -0.00033   -0.07493    0.05277
 15 Pd   -0.00143    0.02383    0.04138
 16 Pd    0.01446    0.03337    0.00668
 17 Pd    0.00206   -0.01900   -0.01302
 18 Pd   -0.01734   -0.00170    0.04140
 19 Pd    0.04253    0.03324   -0.00132
 20 Pd    0.01895   -0.05016   -0.02739
 21 Pd    0.03995    0.00560   -0.02537
 22 Pd    0.03084   -0.03456   -0.03299
 23 Au    0.01781    0.01317   -0.02211
 24 Pd    0.00383   -0.03226   -0.02586
 25 Pd    0.04651    0.01200    0.00902
 26 Pd   -0.01034    0.01271   -0.08196
 27 Pd   -0.02398   -0.04657   -0.01522
 28 Pd   -0.02733    0.00577    0.03236
 29 Pd   -0.05506    0.06432   -0.00200
 30 Pd   -0.00827   -0.02778    0.00140
 31 Au    0.04459   -0.00666    0.08411
 32 Au   -0.00389   -0.01139    0.06878
 33 Au   -0.01410    0.01871   -0.02940
 34 Au    0.04686   -0.01355   -0.00138
 35 Au   -0.05808    0.02478    0.05571
 36 Pd    0.01437   -0.00253   -0.03929
 37 Pd    0.02301    0.03237    0.00144
 38 Au   -0.06662    0.00344    0.04754

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.368206    0.020572   10.209194    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103143    2.156114   10.140773    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581686    4.050874   10.851492    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.826494    1.846318   10.863714    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.222639    3.645285   11.580732    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473238    1.474362   11.598462    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.948619    3.294158   12.499538    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133358    1.097574   12.558378    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.738465    2.917229   13.297793    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906801    0.722898   13.308462    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374494    2.572621   14.127468    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600995    0.368374   14.101020    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.021365    2.190658   14.978921    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.234203    0.015923   14.934285    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.789631    1.844886   15.805681    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606227    4.021362   15.798157    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523430    1.482153   16.596800    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308287    3.614499   16.602987    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229127    1.129998   17.521768    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989436    3.273419   17.573466    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924734    0.742357   18.335928    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.708373    2.901646   18.290555    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552676    0.395829   19.098481    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.374768    2.612062   19.165030    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888143    4.390354   10.081889    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692181    6.584870   10.075850    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361717    6.245271   10.854194    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.995870    5.828548   11.614109    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.756548    5.508729   12.485325    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488577    5.112105   13.291104    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.142077    4.764014   14.091072    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.627378    6.602113   14.983676    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.855819    4.387307   14.974559    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.388801    6.214887   15.799108    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.108598    5.852807   16.617836    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.822710    5.488740   17.695794    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.514507    5.118003   18.282316    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.133877    4.773660   19.024966    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.899762    6.998026   19.130405    ( 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 04:44:43  -112.176019  -2.35
iter:   2 04:45:33  -112.440449  -2.39  -2.25
iter:   3 04:46:24  -112.195231c -2.89  -2.30
iter:   4 04:47:14  -111.491964  -3.44  -2.24
iter:   5 04:48:05  -111.452183  -4.41  -2.86
iter:   6 04:48:55  -111.442095c -4.40  -3.08
iter:   7 04:49:47  -111.441410c -4.86  -3.18
iter:   8 04:50:39  -111.437316c -4.86  -3.31
iter:   9 04:51:30  -111.437499c -5.30  -3.47
iter:  10 04:52:21  -111.436353c -5.26  -3.58
iter:  11 04:53:12  -111.437187c -5.49  -3.47
iter:  12 04:54:05  -111.436695c -6.13  -3.82
iter:  13 04:54:55  -111.436470c -5.86  -3.91
iter:  14 04:55:47  -111.436636c -6.34  -4.15c
iter:  15 04:56:37  -111.436419c -6.51  -4.19c
iter:  16 04:57:28  -111.436379c -6.93  -4.33c
iter:  17 04:58:19  -111.436465c -6.97  -4.44c
iter:  18 04:59:11  -111.436216c -7.12  -4.49c
iter:  19 05:00:04  -111.436332c -7.53c -4.54c

Converged after 19 iterations.

Dipole moment: (1.720593, -0.977742, 0.027733) |e|*Ang

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

Kinetic:       -194.848252
Potential:      +32.494432
External:        +0.000000
XC:             +54.541645
Entropy (-ST):   -2.035870
Local:           -2.606223
--------------------------
Free energy:   -112.454267
Extrapolated:  -111.436332

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42425    1.44704
  0   288     -0.41128    1.39365
  0   289     -0.40125    1.35048
  0   290     -0.35506    1.13424

  1   287     -0.39643    1.32916
  1   288     -0.38188    1.26282
  1   289     -0.35816    1.14941
  1   290     -0.33575    1.03845


Fermi level: -0.32805

No gap

Forces in eV/Ang:
  0 Pd    0.02407   -0.03133   -0.05598
  1 Pd    0.03452   -0.00114   -0.01845
  2 Pd   -0.00175   -0.00555   -0.00769
  3 Pd   -0.02344    0.00240    0.00146
  4 Pd    0.00849   -0.01239    0.00468
  5 Pd    0.01531   -0.01960    0.01432
  6 Au   -0.00568   -0.00324    0.02673
  7 Pd    0.00144   -0.00355   -0.01918
  8 Pd   -0.03856    0.03443    0.00314
  9 Pd   -0.02603    0.00928    0.02683
 10 Pd   -0.02243    0.01709   -0.00154
 11 Pd   -0.00652    0.02226   -0.02445
 12 Pd   -0.00199   -0.01208    0.06921
 13 Pd    0.00029   -0.00049    0.03270
 14 Au    0.03614    0.00482    0.01676
 15 Pd   -0.01152   -0.00377    0.01318
 16 Pd    0.00445    0.00644   -0.00858
 17 Pd   -0.00047    0.02470    0.00511
 18 Pd   -0.01872    0.01508    0.01820
 19 Pd    0.00745   -0.00161   -0.02067
 20 Pd    0.00209   -0.01977   -0.02051
 21 Pd    0.01456    0.01480   -0.02459
 22 Pd    0.01365   -0.02782   -0.04965
 23 Au    0.03321    0.01429   -0.04267
 24 Pd   -0.00851    0.00240   -0.01293
 25 Pd   -0.01095    0.00797    0.01812
 26 Pd    0.00734    0.00069   -0.02262
 27 Pd    0.02399    0.01929    0.00338
 28 Pd   -0.01857    0.00885    0.02829
 29 Pd   -0.01457    0.01959   -0.02985
 30 Pd   -0.02633   -0.01865    0.01549
 31 Au   -0.01621   -0.02632    0.04754
 32 Au    0.02659   -0.02947    0.03394
 33 Au    0.05805   -0.02879   -0.02720
 34 Au   -0.03090    0.00728    0.00831
 35 Au   -0.03708    0.02464    0.01295
 36 Pd   -0.01381    0.00401   -0.04408
 37 Pd    0.03507   -0.00615    0.01529
 38 Au   -0.01575   -0.00513    0.04547

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.374739    0.016505   10.203683    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109785    2.154390   10.139580    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580649    4.050929   10.846680    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.824085    1.847402   10.861879    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.222629    3.642307   11.575200    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474482    1.471834   11.595247    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.947980    3.294288   12.504069    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133352    1.097772   12.559206    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732458    2.922323   13.296813    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902843    0.724672   13.312370    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370418    2.575843   14.125318    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599034    0.372377   14.096134    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.021658    2.189300   14.989238    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.232920    0.014230   14.938530    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.793175    1.843313   15.808798    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604114    4.022487   15.800813    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525183    1.483305   16.596226    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309224    3.616363   16.602779    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227668    1.130752   17.527965    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992779    3.274374   17.574165    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926203    0.738349   18.334355    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712118    2.902607   18.287828    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554877    0.392532   19.091852    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.378630    2.614693   19.161781    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887841    4.389293   10.079572    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693525    6.585889   10.077949    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361749    6.246176   10.847569    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.995625    5.827816   11.611699    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752708    5.509895   12.489215    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.485140    5.116312   13.286586    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.138211    4.761176   14.090798    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.625469    6.598198   14.993066    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.858873    4.383790   14.981366    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.395230    6.212312   15.794556    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.108707    5.853337   16.618418    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.817284    5.492442   17.704390    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.514424    5.118117   18.276530    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.137580    4.774554   19.025328    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.893359    6.998833   19.138100    ( 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 05:01:22  -111.673962  -3.06
iter:   2 05:02:19  -115.261817  -2.48  -2.48
iter:   3 05:03:16  -111.613221  -2.95  -1.97
iter:   4 05:04:14  -111.459874  -3.70  -2.69
iter:   5 05:05:11  -111.446364c -4.48  -3.17
iter:   6 05:06:07  -111.445686c -5.03  -3.41
iter:   7 05:07:05  -111.442769c -5.23  -3.52
iter:   8 05:08:02  -111.442477c -5.55  -3.69
iter:   9 05:08:59  -111.442609c -5.84  -3.82
iter:  10 05:09:56  -111.443074c -6.03  -4.04c
iter:  11 05:10:53  -111.442580c -6.58  -4.05c
iter:  12 05:11:51  -111.442671c -6.66  -4.16c
iter:  13 05:12:47  -111.442657c -6.84  -4.35c
iter:  14 05:13:45  -111.442382c -6.88  -4.38c
iter:  15 05:14:41  -111.442476c -7.52c -4.62c

Converged after 15 iterations.

Dipole moment: (2.061344, -0.805513, 0.010120) |e|*Ang

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

Kinetic:       -195.486101
Potential:      +33.019936
External:        +0.000000
XC:             +54.638316
Entropy (-ST):   -2.035181
Local:           -2.597037
--------------------------
Free energy:   -112.460066
Extrapolated:  -111.442476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42575    1.44677
  0   288     -0.41278    1.39338
  0   289     -0.40273    1.35010
  0   290     -0.35748    1.13842

  1   287     -0.39783    1.32842
  1   288     -0.38286    1.26008
  1   289     -0.36070    1.15414
  1   290     -0.33692    1.03647


Fermi level: -0.32962

No gap

Forces in eV/Ang:
  0 Pd    0.00874   -0.01621   -0.03372
  1 Pd    0.01160    0.00635   -0.01328
  2 Pd    0.00416   -0.01068    0.00260
  3 Pd    0.00364   -0.00309    0.00973
  4 Pd    0.00567    0.00221    0.01009
  5 Pd    0.00536   -0.00504    0.01044
  6 Au   -0.02425    0.00104    0.00766
  7 Pd   -0.01476   -0.00042   -0.01564
  8 Pd   -0.00156    0.01089   -0.00523
  9 Pd   -0.01260   -0.00107    0.02388
 10 Pd   -0.00461   -0.00053    0.00190
 11 Pd    0.00758    0.00489   -0.02099
 12 Pd   -0.01500   -0.02039    0.02401
 13 Pd   -0.00598    0.00988    0.00414
 14 Au    0.02065   -0.01842   -0.00116
 15 Pd    0.01664   -0.00631   -0.00858
 16 Pd    0.00965    0.00953   -0.02227
 17 Pd   -0.00401    0.00868    0.00430
 18 Pd   -0.00999    0.01730    0.02024
 19 Pd   -0.00424   -0.01729   -0.00849
 20 Pd    0.00871    0.00191   -0.01521
 21 Pd    0.00252    0.00960   -0.00248
 22 Pd    0.00299   -0.00220   -0.03113
 23 Au    0.02141    0.00115   -0.02589
 24 Pd   -0.00500    0.00205    0.00121
 25 Pd   -0.01006   -0.00543    0.01606
 26 Pd    0.00734   -0.00460   -0.00910
 27 Pd    0.01994    0.02154    0.00800
 28 Pd   -0.01065    0.00833    0.01100
 29 Pd   -0.00370    0.00537   -0.02486
 30 Pd    0.00293   -0.00901   -0.00663
 31 Au    0.00213    0.00165    0.01264
 32 Au   -0.01711   -0.01343    0.01179
 33 Au    0.01386   -0.01432   -0.03833
 34 Au   -0.01004    0.00322    0.00930
 35 Au   -0.01641    0.00958    0.01713
 36 Pd   -0.00893    0.00574   -0.02344
 37 Pd    0.02031   -0.01253    0.01769
 38 Au   -0.00324    0.00776    0.04165

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.851    16.850   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.111    93.111   1.2% |
Hamiltonian:                                14.086     0.078   0.0% |
 Atomic:                                     2.012     0.926   0.0% |
  XC Correction:                             1.086     1.086   0.0% |
 Calculate atomic Hamiltonians:              6.971     6.971   0.1% |
 Communicate:                                0.167     0.167   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 4.803     4.803   0.1% |
LCAO initialization:                        65.335     0.410   0.0% |
 LCAO eigensolver:                           5.231     0.002   0.0% |
  Calculate projections:                     0.048     0.048   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.445     0.445   0.0% |
  Potential matrix:                          4.636     4.636   0.1% |
  Sum over cells:                            0.047     0.047   0.0% |
 LCAO to grid:                              58.273    58.273   0.7% |
 Set positions (LCAO WFS):                   1.421     0.335   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.661     0.661   0.0% |
  ST tci:                                    0.324     0.324   0.0% |
  mktci:                                     0.098     0.098   0.0% |
PWDescriptor:                                0.413     0.413   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                7563.236   207.695   2.7% ||
 Davidson:                                6493.312  1374.868  17.6% |------|
  Apply H:                                 550.711   540.390   6.9% |--|
   HMM T:                                   10.321    10.321   0.1% |
  Subspace diag:                          1107.086     0.044   0.0% |
   calc_h_matrix:                          770.673   206.979   2.7% ||
    Apply H:                               563.694   552.408   7.1% |--|
     HMM T:                                 11.286    11.286   0.1% |
   diagonalize:                             17.800    17.800   0.2% |
   rotate_psi:                             318.568   318.568   4.1% |-|
  calc. matrices:                         2379.912  1272.982  16.3% |------|
   Apply H:                               1106.930  1086.036  13.9% |-----|
    HMM T:                                  20.894    20.894   0.3% |
  diagonalize:                             473.852   473.852   6.1% |-|
  rotate_psi:                              606.885   606.885   7.8% |--|
 Density:                                  496.661     0.008   0.0% |
  Atomic density matrices:                   1.665     1.665   0.0% |
  Mix:                                     193.403   193.403   2.5% ||
  Multipole moments:                         0.140     0.140   0.0% |
  Pseudo density:                          301.445   301.436   3.9% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              340.805     1.834   0.0% |
  Atomic:                                   58.772    34.140   0.4% |
   XC Correction:                           24.632    24.632   0.3% |
  Calculate atomic Hamiltonians:           163.010   163.010   2.1% ||
  Communicate:                               3.803     3.803   0.0% |
  Poisson:                                   1.346     1.346   0.0% |
  XC 3D grid:                              112.039   112.039   1.4% ||
 Orthonormalize:                            24.764     0.003   0.0% |
  calc_s_matrix:                             4.260     4.260   0.1% |
  inverse-cholesky:                          0.413     0.413   0.0% |
  projections:                              13.368    13.368   0.2% |
  rotate_psi_s:                              6.721     6.721   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      37.010    37.010   0.5% |
-------------------------------------------------------------------
Total:                                              7790.081 100.0%

Memory usage: 935.92 MiB
Date: Mon Mar 27 05:14:58 2023
