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

User:   lacmarco@node431.cluster
Date:   Mon Mar 27 03:46:13 2023
Arch:   x86_64
Pid:    37640
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: -8387214.729386

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: 174.26 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 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: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Au                   
                   Pd                          
             Pd     Pd      Pd     Au          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                PPd             Pd             
           Au             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PPd                
        Pd             Pd             Au       
                AAu    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 Au     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 Au     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 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 Au    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 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  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 03:48:24  -146.604665
iter:   2 03:49:19  -136.880567  -1.27  -1.20
iter:   3 03:50:13  -130.799893  -1.63  -1.27
iter:   4 03:51:07  -126.509721  -0.67  -1.31
iter:   5 03:51:59  -125.408852  -1.25  -1.56
iter:   6 03:52:51  -116.811471  -1.83  -1.64
iter:   7 03:53:44  -114.341594  -2.28  -1.82
iter:   8 03:54:36  -113.432665  -2.24  -1.92
iter:   9 03:55:29  -113.201484  -2.55  -2.00
iter:  10 03:56:22  -113.080634  -2.75  -2.08
iter:  11 03:57:14  -113.098156c -3.04  -2.13
iter:  12 03:58:06  -112.676959  -2.67  -2.18
iter:  13 03:58:59  -112.584391  -3.10  -2.35
iter:  14 03:59:52  -112.586072c -3.72  -2.51
iter:  15 04:00:45  -112.563541c -3.83  -2.62
iter:  16 04:01:37  -112.537400c -3.78  -2.64
iter:  17 04:02:29  -112.577402c -3.79  -2.82
iter:  18 04:03:22  -112.516364c -4.41  -2.74
iter:  19 04:04:14  -112.514870c -4.89  -3.17
iter:  20 04:05:07  -112.514699c -4.64  -3.29
iter:  21 04:05:59  -112.516523c -5.22  -3.41
iter:  22 04:06:52  -112.514911c -5.32  -3.40
iter:  23 04:07:44  -112.515404c -5.86  -3.52
iter:  24 04:08:37  -112.514360c -5.80  -3.48
iter:  25 04:09:32  -112.514007c -5.94  -3.70
iter:  26 04:10:28  -112.513961c -6.34  -3.87
iter:  27 04:11:24  -112.514043c -6.27  -3.94
iter:  28 04:12:20  -112.513849c -6.27  -4.06c
iter:  29 04:13:16  -112.513930c -6.50  -4.04c
iter:  30 04:14:11  -112.513857c -7.00  -4.14c
iter:  31 04:15:07  -112.513792c -7.27  -4.42c
iter:  32 04:16:02  -112.513766c -7.38  -4.54c
iter:  33 04:16:58  -112.513748c -7.48c -4.66c

Converged after 33 iterations.

Dipole moment: (0.063346, 0.751523, -0.199900) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -192.148468
Potential:      +25.343101
External:        +0.000000
XC:             +58.164798
Entropy (-ST):   -2.198465
Local:           -2.773946
--------------------------
Free energy:   -113.612981
Extrapolated:  -112.513748

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41089    1.39781
  0   291     -0.37628    1.24302
  0   292     -0.36715    1.19958
  0   293     -0.34645    1.09848

  1   290     -0.39368    1.32297
  1   291     -0.36598    1.19398
  1   292     -0.34335    1.08315
  1   293     -0.32431    0.98810


Fermi level: -0.32669

No gap

Forces in eV/Ang:
  0 Pd    0.20960    0.01345    0.46151
  1 Pd    0.11482    0.09828    0.42236
  2 Au    0.10724   -0.03705   -0.41611
  3 Pd   -0.17024    0.10815    0.01765
  4 Pd    0.22533    0.09059   -0.15474
  5 Au    0.02351   -0.18897   -0.56282
  6 Pd   -0.11580    0.05447   -0.05055
  7 Pd   -0.06184    0.12383    0.06216
  8 Pd   -0.09120    0.02099    0.13944
  9 Pd    0.06051    0.09024   -0.08013
 10 Pd    0.11473    0.07233    0.25770
 11 Pd    0.07792   -0.18697    0.10806
 12 Pd   -0.26635    0.15843   -0.15598
 13 Pd   -0.18849    0.05113   -0.04383
 14 Au    0.11525    0.18262    0.02941
 15 Pd    0.23206   -0.09334   -0.08618
 16 Pd    0.17819    0.00571   -0.03646
 17 Pd   -0.00007   -0.15033   -0.11848
 18 Pd   -0.01340    0.36750    0.15153
 19 Pd   -0.05099   -0.14397    0.24273
 20 Pd    0.20111    0.07706    0.22318
 21 Pd    0.12708   -0.14749    0.06289
 22 Pd   -0.19481    0.18655   -0.14396
 23 Pd   -0.03542    0.03450   -0.24469
 24 Pd   -0.24090   -0.09863    0.22031
 25 Au    0.02442    0.05428   -0.45444
 26 Pd    0.09613    0.00788    0.06569
 27 Pd   -0.10306   -0.24801   -0.15875
 28 Pd   -0.28598   -0.06393    0.17912
 29 Pd    0.24172   -0.01907    0.11286
 30 Pd    0.03180    0.05678    0.01325
 31 Au   -0.07487   -0.06431   -0.25430
 32 Pd   -0.25540   -0.08212   -0.30338
 33 Pd    0.20613   -0.14609    0.04225
 34 Pd   -0.08529   -0.01763   -0.28755
 35 Au    0.15521   -0.12448    0.71976
 36 Pd   -0.01358   -0.05853   -0.05946
 37 Au   -0.18550   -0.14826    0.07296
 38 Au   -0.10686    0.16205   -0.01666

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300608    0.001345   10.115165    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085961    2.208040   10.111250    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.598123    4.026349   10.846627    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775543    1.842658   10.890004    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.302181    3.672745   11.691990    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.487166    1.446577   11.651182    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960316    3.302764   12.521635    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170879    1.111489   12.532905    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680863    2.933048   13.359858    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901202    0.741761   13.337901    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393704    2.571813   14.190909    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595191    0.347671   14.175945    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047845    2.214054   14.968767    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260798    0.005113   14.979981    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.804092    1.850105   15.806531    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610605    4.020720   15.794971    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502634    1.466045   16.619168    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279640    3.648652   16.610967    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175723    1.135856   17.457192    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966797    3.282920   17.466312    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915262    0.740443   18.283582    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702691    2.916200   18.267553    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567919    0.385023   19.066093    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378689    2.568030   19.056020    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.845222    4.386560   10.091045    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666585    6.600062   10.023570    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.391845    6.229054   10.894808    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.064173    5.837096   11.691589    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.738129    5.489136   12.544601    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508987    5.127253   13.357200    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180244    4.768469   14.166464    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.656657    6.588204   14.958934    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.843772    4.388211   14.954026    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.402844    6.213657   15.807814    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.065950    5.860134   16.594060    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.782249    5.483080   17.514015    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483457    5.123308   18.255318    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.158513    4.747966   19.087786    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.961210    6.977208   19.078824    ( 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 04:18:26  -115.974736  -1.57
iter:   2 04:19:23  -128.178038  -1.63  -1.95
iter:   3 04:20:20  -113.775870  -2.06  -1.65
iter:   4 04:21:19  -112.915408  -2.64  -2.21
iter:   5 04:22:16  -112.831693  -3.45  -2.52
iter:   6 04:23:13  -112.879828c -3.42  -2.64
iter:   7 04:24:11  -112.787178c -3.72  -2.55
iter:   8 04:25:09  -112.755790c -3.69  -2.76
iter:   9 04:26:07  -112.752429c -4.26  -3.00
iter:  10 04:27:04  -112.751243c -4.75  -3.09
iter:  11 04:28:02  -112.749020c -4.74  -3.14
iter:  12 04:28:59  -112.748003c -4.92  -3.23
iter:  13 04:29:57  -112.748943c -4.90  -3.34
iter:  14 04:30:54  -112.747248c -5.35  -3.40
iter:  15 04:31:52  -112.747255c -5.51  -3.66
iter:  16 04:32:49  -112.747188c -5.64  -3.76
iter:  17 04:33:47  -112.746961c -5.98  -3.87
iter:  18 04:34:44  -112.746853c -6.17  -3.88
iter:  19 04:35:42  -112.746903c -6.52  -3.97
iter:  20 04:36:39  -112.746712c -6.54  -4.03c
iter:  21 04:37:37  -112.746665c -6.79  -4.20c
iter:  22 04:38:34  -112.746672c -6.95  -4.31c
iter:  23 04:39:32  -112.746641c -7.14  -4.37c
iter:  24 04:40:29  -112.746658c -7.26  -4.38c
iter:  25 04:41:27  -112.746699c -7.32  -4.46c
iter:  26 04:42:24  -112.746675c -7.62c -4.52c

Converged after 26 iterations.

Dipole moment: (-0.708566, -0.008002, -0.101782) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -198.083883
Potential:      +30.306830
External:        +0.000000
XC:             +58.901839
Entropy (-ST):   -2.190813
Local:           -2.776055
--------------------------
Free energy:   -113.842081
Extrapolated:  -112.746675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41530    1.38039
  0   291     -0.38299    1.23456
  0   292     -0.37576    1.20009
  0   293     -0.35528    1.10011

  1   290     -0.39936    1.31025
  1   291     -0.37295    1.18656
  1   292     -0.34721    1.06002
  1   293     -0.32538    0.95098


Fermi level: -0.33519

No gap

Forces in eV/Ang:
  0 Pd    0.18569   -0.02825    0.25395
  1 Pd    0.03818    0.07213    0.22245
  2 Au    0.02960    0.03998   -0.12442
  3 Pd   -0.00932    0.07017    0.05896
  4 Pd   -0.03512    0.00914   -0.07669
  5 Au   -0.07448    0.05919   -0.18170
  6 Pd   -0.05286   -0.01270    0.06450
  7 Pd   -0.05117   -0.01196    0.11367
  8 Pd    0.12426    0.00350   -0.10816
  9 Pd   -0.01269   -0.00789   -0.07831
 10 Pd   -0.06058   -0.02538   -0.13457
 11 Pd    0.05725    0.02303   -0.04959
 12 Pd   -0.00838   -0.00774   -0.02453
 13 Pd   -0.04755    0.05266   -0.02725
 14 Au   -0.05974   -0.01903    0.07180
 15 Pd   -0.01060    0.07234    0.00886
 16 Pd    0.04933   -0.04394   -0.03295
 17 Pd    0.07654    0.01761   -0.00634
 18 Pd    0.15692   -0.01814    0.08192
 19 Pd    0.01961   -0.00916    0.11732
 20 Pd    0.03971   -0.03700    0.01183
 21 Pd    0.07886   -0.06063    0.02917
 22 Pd   -0.03457    0.02276   -0.06932
 23 Pd   -0.05555    0.02486   -0.11000
 24 Pd   -0.07075   -0.01032    0.13940
 25 Au    0.08152   -0.10502   -0.12593
 26 Pd   -0.03545    0.01438    0.03632
 27 Pd   -0.10219   -0.06269   -0.07082
 28 Pd   -0.00913    0.00572   -0.13005
 29 Pd    0.04859   -0.07333   -0.08772
 30 Pd    0.00345    0.01191   -0.06511
 31 Au   -0.06611    0.01339    0.14996
 32 Pd   -0.07143    0.00908    0.09660
 33 Pd   -0.00881    0.00431    0.03346
 34 Pd    0.12860   -0.04335    0.01736
 35 Au    0.01409   -0.00745    0.21565
 36 Pd    0.03858   -0.02779   -0.04982
 37 Au   -0.08866    0.01733   -0.05643
 38 Au   -0.20361    0.06932   -0.10293

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328325   -0.001834   10.157070    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093300    2.219191   10.148371    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.604230    4.030437   10.821751    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.770499    1.853793   10.897685    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.302999    3.675946   11.678984    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.478509    1.449562   11.615878    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951142    3.302442   12.528441    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163148    1.112845   12.548359    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694116    2.933960   13.349696    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901020    0.742851   13.326402    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388850    2.570334   14.180192    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604041    0.346237   14.172295    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.040718    2.216723   14.962171    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.250617    0.012784   14.975614    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.799353    1.851934   15.816067    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.614604    4.027515   15.794094    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512799    1.460751   16.614267    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289087    3.647388   16.607475    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194787    1.142023   17.470770    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968051    3.278497   17.486346    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924765    0.737639   18.290147    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715332    2.905342   18.272593    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559196    0.392100   19.054243    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371023    2.571888   19.036845    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.830978    4.383030   10.113291    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.677206    6.588340    9.997630    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.389668    6.231009   10.900793    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.049201    5.823684   11.679215    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.730460    5.488380   12.532644    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.520514    5.117764   13.348952    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.181397    4.771238   14.158729    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.646784    6.588386   14.971628    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.829113    4.387452   14.959012    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.406471    6.210847   15.812911    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.079875    5.854379   16.589625    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.787539    5.479314   17.557099    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487909    5.118539   18.247808    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.143326    4.746715   19.082489    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.933632    6.989472   19.065737    ( 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 04:43:50  -114.023268  -2.04
iter:   2 04:44:49  -121.626137  -1.90  -2.17
iter:   3 04:45:47  -113.583173  -2.37  -1.78
iter:   4 04:46:44  -112.913215  -3.00  -2.32
iter:   5 04:47:40  -112.859864  -3.50  -2.72
iter:   6 04:48:38  -112.846869c -3.97  -2.83
iter:   7 04:49:34  -112.827178c -4.37  -2.95
iter:   8 04:50:31  -112.825233c -4.39  -3.16
iter:   9 04:51:27  -112.824547c -4.82  -3.31
iter:  10 04:52:26  -112.823767c -5.20  -3.44
iter:  11 04:53:24  -112.823803c -5.12  -3.58
iter:  12 04:54:23  -112.823715c -5.64  -3.69
iter:  13 04:55:22  -112.823803c -5.85  -3.71
iter:  14 04:56:20  -112.823724c -6.09  -3.76
iter:  15 04:57:19  -112.823328c -5.90  -3.82
iter:  16 04:58:18  -112.823243c -6.12  -4.07c
iter:  17 04:59:16  -112.823239c -6.66  -4.22c
iter:  18 05:00:15  -112.823173c -6.88  -4.24c
iter:  19 05:01:13  -112.823213c -6.94  -4.30c
iter:  20 05:02:11  -112.823195c -6.90  -4.37c
iter:  21 05:03:09  -112.823163c -7.33  -4.43c
iter:  22 05:04:08  -112.823169c -7.65c -4.64c

Converged after 22 iterations.

Dipole moment: (-1.615775, -0.715003, -0.012402) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -197.589469
Potential:      +29.778869
External:        +0.000000
XC:             +58.847579
Entropy (-ST):   -2.178939
Local:           -2.770679
--------------------------
Free energy:   -113.912638
Extrapolated:  -112.823169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42168    1.37475
  0   291     -0.39125    1.23720
  0   292     -0.38352    1.20040
  0   293     -0.36058    1.08821

  1   290     -0.40482    1.30010
  1   291     -0.38025    1.18467
  1   292     -0.35242    1.04761
  1   293     -0.32828    0.92710


Fermi level: -0.34289

No gap

Forces in eV/Ang:
  0 Pd    0.10436   -0.01721    0.09470
  1 Pd   -0.00570   -0.01132    0.07566
  2 Au    0.00351    0.02284   -0.07836
  3 Pd    0.02552    0.01423    0.01930
  4 Pd   -0.10563   -0.03756   -0.05557
  5 Au   -0.03390    0.04527   -0.07871
  6 Pd    0.02168    0.00186    0.16857
  7 Pd   -0.02867   -0.05516    0.07761
  8 Pd    0.03659    0.02095   -0.02313
  9 Pd   -0.02815   -0.04544    0.04410
 10 Pd   -0.06138   -0.00059   -0.11725
 11 Pd   -0.04263    0.07733   -0.05570
 12 Pd    0.04967   -0.05314    0.05551
 13 Pd    0.05158   -0.01452   -0.00108
 14 Au   -0.02186   -0.02577   -0.04829
 15 Pd   -0.07546    0.02490   -0.00513
 16 Pd    0.01037   -0.01411   -0.05874
 17 Pd    0.05765    0.00683   -0.06435
 18 Pd    0.10817   -0.07024    0.03171
 19 Pd    0.05709    0.02406    0.07441
 20 Pd   -0.02023   -0.04951    0.00857
 21 Pd    0.00926    0.01184   -0.00564
 22 Pd    0.00508   -0.04069   -0.01660
 23 Pd   -0.02593    0.01669   -0.03539
 24 Pd    0.01559    0.00191    0.02806
 25 Au    0.11603   -0.04649   -0.03654
 26 Pd   -0.03808    0.03927   -0.02029
 27 Pd   -0.09019    0.04016    0.00122
 28 Pd    0.06464    0.03474   -0.01517
 29 Pd   -0.06796    0.02764   -0.03851
 30 Pd   -0.02933    0.00317   -0.02076
 31 Au   -0.02666   -0.03370    0.03811
 32 Pd    0.07381    0.01051    0.08900
 33 Pd   -0.01727    0.02640   -0.05952
 34 Pd    0.10039   -0.01811    0.04097
 35 Au   -0.01474   -0.00437    0.09558
 36 Pd    0.01078   -0.00031   -0.01515
 37 Au   -0.02592    0.05426   -0.03402
 38 Au   -0.16273    0.03553   -0.04748

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.358209   -0.005490   10.194819    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097024    2.223281   10.180759    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.608769    4.034945   10.793784    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769847    1.861932   10.903878    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290614    3.672829   11.663089    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.470335    1.454749   11.581580    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949134    3.303435   12.556069    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154828    1.106831   12.567154    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703446    2.937836   13.344357    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897571    0.737706   13.327467    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379342    2.570778   14.162060    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602141    0.354645   14.164019    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.041481    2.212055   14.965718    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.251680    0.014316   14.973089    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.795939    1.851494   15.812827    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.608164    4.032524   15.791653    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521042    1.456633   16.602834    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301555    3.645644   16.594476    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218497    1.139290   17.483190    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976484    3.278262   17.509185    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928424    0.730163   18.297409    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.723583    2.900694   18.274643    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553619    0.391471   19.044919    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363550    2.576459   19.020272    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.824166    4.380449   10.129559    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.699427    6.577526    9.975059    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.384473    6.237889   10.901013    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.028044    5.820842   11.672185    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.733001    5.492420   12.528434    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.518283    5.118024   13.341597    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177847    4.773662   14.152765    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.637743    6.582323   14.978481    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.830818    4.387511   14.969910    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.408385    6.211563   15.806432    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099307    5.849114   16.589777    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.789705    5.475285   17.599386    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491072    5.115750   18.241677    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.130651    4.752258   19.076353    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.896449    7.002126   19.053160    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:05:34  -113.115295  -2.15
iter:   2 05:06:34  -115.039745  -2.57  -2.53
iter:   3 05:07:33  -112.975794  -2.95  -2.07
iter:   4 05:08:31  -112.879504  -3.65  -2.68
iter:   5 05:09:29  -112.875320c -4.20  -3.04
iter:   6 05:10:28  -112.871846c -4.35  -3.10
iter:   7 05:11:26  -112.870721c -4.50  -3.22
iter:   8 05:12:26  -112.873303c -4.86  -3.37
iter:   9 05:13:24  -112.871249c -5.14  -3.36
iter:  10 05:14:23  -112.869964c -5.18  -3.45
iter:  11 05:15:21  -112.869553c -5.40  -3.67
iter:  12 05:16:20  -112.869508c -5.67  -3.78
iter:  13 05:17:18  -112.869306c -5.94  -3.87
iter:  14 05:18:17  -112.869165c -6.07  -4.01c
iter:  15 05:19:14  -112.869289c -6.23  -4.13c
iter:  16 05:20:14  -112.869094c -6.65  -4.01c
iter:  17 05:21:12  -112.869110c -6.76  -4.20c
iter:  18 05:22:10  -112.869151c -6.96  -4.28c
iter:  19 05:23:08  -112.869166c -7.02  -4.34c
iter:  20 05:24:07  -112.869178c -7.17  -4.42c
iter:  21 05:25:05  -112.869187c -7.40c -4.61c

Converged after 21 iterations.

Dipole moment: (-2.559712, -1.242156, 0.056218) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -197.582103
Potential:      +29.706727
External:        +0.000000
XC:             +58.836943
Entropy (-ST):   -2.164895
Local:           -2.748306
--------------------------
Free energy:   -113.951635
Extrapolated:  -112.869187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43242    1.38076
  0   291     -0.40133    1.24071
  0   292     -0.39114    1.19215
  0   293     -0.36754    1.07643

  1   290     -0.41297    1.29469
  1   291     -0.38743    1.17423
  1   292     -0.36297    1.05368
  1   293     -0.33317    0.90502


Fermi level: -0.35223

No gap

Forces in eV/Ang:
  0 Pd    0.03039   -0.01225   -0.04201
  1 Pd   -0.00641   -0.05294    0.01105
  2 Au   -0.02475   -0.01442   -0.02427
  3 Pd    0.00724   -0.00158    0.01040
  4 Pd   -0.05767   -0.02962   -0.00555
  5 Au    0.00673    0.01201   -0.00669
  6 Pd    0.01789    0.02431    0.07839
  7 Pd    0.01794   -0.02576    0.01187
  8 Pd   -0.02647    0.02821   -0.02997
  9 Pd   -0.03368   -0.01571    0.02761
 10 Pd   -0.00807    0.01686   -0.04609
 11 Pd   -0.03327    0.05363   -0.05095
 12 Pd    0.02874   -0.02853    0.09000
 13 Pd    0.01521   -0.05072    0.02268
 14 Au   -0.00606   -0.03471   -0.00600
 15 Pd   -0.02333   -0.01780    0.01433
 16 Pd    0.00306    0.01087   -0.03931
 17 Pd    0.00895   -0.00563   -0.04525
 18 Pd    0.00868   -0.04031    0.00045
 19 Pd    0.04678    0.01408    0.02366
 20 Pd   -0.01878   -0.02881   -0.02405
 21 Pd   -0.03572    0.00756   -0.04146
 22 Pd   -0.02138   -0.03453   -0.02632
 23 Pd    0.01740    0.02066   -0.02049
 24 Pd    0.04278    0.00725    0.00865
 25 Au    0.07611    0.02864    0.01842
 26 Pd   -0.00340    0.03071   -0.04837
 27 Pd   -0.02865    0.02641    0.05824
 28 Pd    0.03937   -0.00001   -0.01168
 29 Pd   -0.06641    0.04543   -0.02459
 30 Pd   -0.02346    0.00686    0.00508
 31 Au    0.03211   -0.02700    0.04184
 32 Pd    0.06962    0.00227    0.07326
 33 Pd   -0.00200    0.01787   -0.06373
 34 Pd    0.01729    0.00005   -0.00349
 35 Au   -0.02810    0.02567    0.02087
 36 Pd   -0.00126    0.00375   -0.02172
 37 Au    0.00627    0.01590   -0.01648
 38 Au   -0.04729    0.01818    0.03348

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.371139   -0.008052   10.202104    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098063    2.218761   10.193390    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.607356    4.034213   10.781771    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769553    1.864783   10.907281    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281859    3.669144   11.657713    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.468841    1.457015   11.569077    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949618    3.306872   12.571418    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154666    1.103040   12.573886    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702970    2.942308   13.338629    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892770    0.735237   13.329489    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376461    2.573050   14.152466    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598888    0.362270   14.155871    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.043678    2.208383   14.976729    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.251963    0.009093   14.974954    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.794294    1.847632   15.812887    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605271    4.031636   15.792790    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524577    1.456717   16.595151    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305942    3.644055   16.585734    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225859    1.135420   17.487422    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983948    3.279081   17.519195    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928360    0.725062   18.296891    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.722245    2.899102   18.270392    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548255    0.388314   19.038043    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363531    2.580485   19.011769    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.826129    4.380251   10.136810    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.714341    6.578156    9.969223    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383185    6.243263   10.895704    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.018701    5.821381   11.676607    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736741    5.492778   12.525142    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.511452    5.122684   13.336439    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174464    4.775462   14.151497    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.638998    6.577692   14.986021    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.837530    4.387491   14.981028    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.409470    6.213236   15.797883    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.106241    5.847479   16.587968    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.787503    5.477165   17.616460    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491960    5.115007   18.236714    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.126949    4.754635   19.072730    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.880464    7.008565   19.053769    ( 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 05:26:32  -112.997976  -2.69
iter:   2 05:27:30  -114.210752  -2.95  -2.69
iter:   3 05:28:27  -112.912614  -3.23  -2.16
iter:   4 05:29:25  -112.891079  -4.26  -2.96
iter:   5 05:30:23  -112.886410c -4.80  -3.17
iter:   6 05:31:19  -112.885234c -4.86  -3.32
iter:   7 05:32:17  -112.884439c -5.02  -3.42
iter:   8 05:33:14  -112.884688c -5.33  -3.59
iter:   9 05:34:13  -112.884184c -5.57  -3.70
iter:  10 05:35:10  -112.884299c -5.80  -3.88
iter:  11 05:36:08  -112.883932c -5.92  -3.85
iter:  12 05:37:04  -112.883849c -6.41  -4.05c
iter:  13 05:38:03  -112.883737c -6.58  -4.14c
iter:  14 05:39:01  -112.883716c -6.61  -4.27c
iter:  15 05:39:58  -112.883687c -6.80  -4.38c
iter:  16 05:40:55  -112.883714c -7.26  -4.48c
iter:  17 05:41:53  -112.883729c -7.42c -4.52c

Converged after 17 iterations.

Dipole moment: (-3.028088, -1.233614, 0.056022) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -197.041430
Potential:      +29.193074
External:        +0.000000
XC:             +58.774617
Entropy (-ST):   -2.159981
Local:           -2.729999
--------------------------
Free energy:   -113.963719
Extrapolated:  -112.883729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43660    1.38952
  0   291     -0.40401    1.24328
  0   292     -0.39205    1.18625
  0   293     -0.36875    1.07183

  1   290     -0.41517    1.29502
  1   291     -0.38828    1.16801
  1   292     -0.36680    1.06213
  1   293     -0.33348    0.89602


Fermi level: -0.35436

No gap

Forces in eV/Ang:
  0 Pd   -0.00302   -0.01481   -0.02779
  1 Pd    0.00204   -0.01981    0.01571
  2 Au   -0.00509   -0.00507   -0.00345
  3 Pd    0.00440    0.00192    0.01729
  4 Pd   -0.01512    0.00052    0.01660
  5 Au    0.02862   -0.01234    0.01030
  6 Pd   -0.01155    0.01327    0.02530
  7 Pd    0.01416   -0.00626    0.00861
  8 Pd   -0.02857    0.01193   -0.00126
  9 Pd   -0.01858    0.00939    0.02167
 10 Pd    0.01462    0.01001   -0.01419
 11 Pd   -0.01938    0.02958   -0.03433
 12 Pd    0.00675   -0.01673    0.04187
 13 Pd    0.01701   -0.02543    0.00713
 14 Au    0.00945   -0.01608   -0.01931
 15 Pd    0.00468   -0.02190    0.00221
 16 Pd    0.00142    0.00582   -0.01302
 17 Pd   -0.00326    0.00541   -0.00480
 18 Pd   -0.03044   -0.01116    0.00746
 19 Pd    0.00401    0.00485    0.01669
 20 Pd   -0.01515   -0.01026   -0.01033
 21 Pd   -0.01656    0.00321   -0.02277
 22 Pd   -0.00711   -0.01131   -0.03491
 23 Pd    0.00699    0.00091   -0.02162
 24 Pd    0.02024    0.01133    0.02140
 25 Au    0.02598    0.01872    0.03203
 26 Pd    0.00935    0.00069   -0.02546
 27 Pd    0.01421    0.01591    0.03182
 28 Pd    0.01089    0.00320    0.01644
 29 Pd   -0.02528    0.02511   -0.02560
 30 Pd   -0.01450   -0.00567    0.00517
 31 Au    0.01384   -0.02285    0.01182
 32 Pd    0.03446   -0.00832    0.03429
 33 Pd    0.01326   -0.00471   -0.03544
 34 Pd   -0.02224    0.00783    0.01758
 35 Au   -0.02326    0.02682    0.01141
 36 Pd   -0.00897    0.00076   -0.02660
 37 Au    0.02047    0.00311   -0.02519
 38 Au   -0.01151    0.01212    0.03557

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.245    15.245   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.174    89.174   1.3% ||
Hamiltonian:                                13.655     0.070   0.0% |
 Atomic:                                     1.933     0.931   0.0% |
  XC Correction:                             1.001     1.001   0.0% |
 Calculate atomic Hamiltonians:              7.005     7.005   0.1% |
 Communicate:                                0.305     0.305   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 4.283     4.283   0.1% |
LCAO initialization:                        65.698     0.409   0.0% |
 LCAO eigensolver:                           5.289     0.001   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.337     0.337   0.0% |
  Orbital Layouts:                           0.271     0.271   0.0% |
  Potential matrix:                          4.575     4.575   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              58.532    58.532   0.8% |
 Set positions (LCAO WFS):                   1.467     0.367   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.687     0.687   0.0% |
  ST tci:                                    0.319     0.319   0.0% |
  mktci:                                     0.092     0.092   0.0% |
PWDescriptor:                                0.440     0.440   0.0% |
Redistribute:                                0.158     0.158   0.0% |
SCF-cycle:                                6739.359   147.869   2.1% ||
 Davidson:                                5832.150  1256.781  18.1% |------|
  Apply H:                                 507.988   499.641   7.2% |--|
   HMM T:                                    8.347     8.347   0.1% |
  Subspace diag:                           963.292     0.040   0.0% |
   calc_h_matrix:                          662.361   177.899   2.6% ||
    Apply H:                               484.463   475.894   6.8% |--|
     HMM T:                                  8.569     8.569   0.1% |
   diagonalize:                             27.654    27.654   0.4% |
   rotate_psi:                             273.237   273.237   3.9% |-|
  calc. matrices:                         2187.025  1189.973  17.1% |------|
   Apply H:                                997.051   980.600  14.1% |-----|
    HMM T:                                  16.452    16.452   0.2% |
  diagonalize:                             381.983   381.983   5.5% |-|
  rotate_psi:                              535.082   535.082   7.7% |--|
 Density:                                  432.751     0.007   0.0% |
  Atomic density matrices:                   1.429     1.429   0.0% |
  Mix:                                     169.078   169.078   2.4% ||
  Multipole moments:                         0.128     0.128   0.0% |
  Pseudo density:                          262.108   262.101   3.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              303.522     1.480   0.0% |
  Atomic:                                   54.212    33.386   0.5% |
   XC Correction:                           20.825    20.825   0.3% |
  Calculate atomic Hamiltonians:           143.363   143.363   2.1% ||
  Communicate:                               6.692     6.692   0.1% |
  Poisson:                                   1.141     1.141   0.0% |
  XC 3D grid:                               96.633    96.633   1.4% ||
 Orthonormalize:                            23.067     0.003   0.0% |
  calc_s_matrix:                             3.889     3.889   0.1% |
  inverse-cholesky:                          0.572     0.572   0.0% |
  projections:                              12.566    12.566   0.2% |
  rotate_psi_s:                              6.037     6.037   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.860    33.860   0.5% |
-------------------------------------------------------------------
Total:                                              6957.591 100.0%

Memory usage: 921.31 MiB
Date: Mon Mar 27 05:42:11 2023
