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

User:   lacmarco@node502.cluster
Date:   Mon Mar 27 03:33:05 2023
Arch:   x86_64
Pid:    29851
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 178.47 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 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 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 Pd    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 03:35:07  -145.550978
iter:   2 03:35:54  -135.610605  -1.29  -1.20
iter:   3 03:36:41  -140.404853  -1.43  -1.27
iter:   4 03:37:29  -139.167031  -1.11  -1.26
iter:   5 03:38:16  -126.787577  -0.69  -1.31
iter:   6 03:39:05  -118.448524  -1.76  -1.67
iter:   7 03:39:53  -113.969430  -1.86  -1.76
iter:   8 03:40:43  -112.898247  -2.11  -1.82
iter:   9 03:41:32  -113.159718  -2.23  -1.96
iter:  10 03:42:21  -112.375769  -2.79  -2.03
iter:  11 03:43:09  -112.204670  -3.26  -2.12
iter:  12 03:43:59  -112.003388  -2.79  -2.18
iter:  13 03:44:47  -111.955755c -2.89  -2.32
iter:  14 03:45:36  -111.964851c -3.47  -2.44
iter:  15 03:46:25  -111.920602c -3.72  -2.51
iter:  16 03:47:15  -111.891623c -3.59  -2.57
iter:  17 03:48:03  -111.890840c -4.08  -2.74
iter:  18 03:48:52  -111.882597c -4.34  -2.74
iter:  19 03:49:41  -111.875320c -4.24  -2.84
iter:  20 03:50:31  -111.874243c -4.56  -2.96
iter:  21 03:51:20  -111.875308c -4.71  -3.04
iter:  22 03:52:08  -111.872185c -5.06  -3.07
iter:  23 03:52:58  -111.872194c -4.78  -3.17
iter:  24 03:53:49  -111.878575c -5.14  -3.27
iter:  25 03:54:38  -111.871347c -5.27  -3.19
iter:  26 03:55:27  -111.870563c -5.20  -3.40
iter:  27 03:56:16  -111.870396c -5.56  -3.59
iter:  28 03:57:06  -111.870146c -5.82  -3.71
iter:  29 03:57:57  -111.870443c -5.94  -3.82
iter:  30 03:58:48  -111.870112c -6.36  -3.81
iter:  31 03:59:40  -111.870370c -6.45  -3.91
iter:  32 04:00:28  -111.870290c -6.64  -3.95
iter:  33 04:01:19  -111.870429c -6.65  -4.03c
iter:  34 04:02:09  -111.870359c -6.89  -4.12c
iter:  35 04:02:59  -111.870361c -7.11  -4.29c
iter:  36 04:03:48  -111.870203c -6.90  -4.46c
iter:  37 04:04:38  -111.870310c -7.65c -4.40c

Converged after 37 iterations.

Dipole moment: (-0.336220, -0.601963, 0.040939) |e|*Ang

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

Kinetic:       -186.368691
Potential:      +24.142890
External:        +0.000000
XC:             +53.978667
Entropy (-ST):   -2.119874
Local:           -2.563238
--------------------------
Free energy:   -112.930247
Extrapolated:  -111.870310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.47017    1.48056
  0   288     -0.45715    1.42896
  0   289     -0.42146    1.27309
  0   290     -0.39399    1.14189

  1   287     -0.45192    1.40742
  1   288     -0.43465    1.33295
  1   289     -0.41547    1.24513
  1   290     -0.39417    1.14274


Fermi level: -0.36542

No gap

Forces in eV/Ang:
  0 Au    0.07653    0.03624    0.16061
  1 Pd    0.02307    0.08076    0.34692
  2 Pd    0.08304    0.15828    0.10727
  3 Au    0.17018    0.06862   -0.58406
  4 Pd   -0.03179    0.02014   -0.14735
  5 Pd    0.02895    0.02310   -0.14905
  6 Pd   -0.30746    0.24722   -0.11576
  7 Pd   -0.21467    0.14126    0.02880
  8 Pd    0.33240    0.09886    0.07379
  9 Au    0.00975   -0.06355    0.03028
 10 Pd   -0.04015   -0.08045   -0.08050
 11 Pd    0.22202   -0.05623    0.12759
 12 Pd   -0.25960   -0.08636   -0.24349
 13 Pd   -0.24916    0.17215   -0.12067
 14 Pd    0.28973   -0.02479    0.08748
 15 Pd    0.06126   -0.12098    0.03372
 16 Pd   -0.10985   -0.13304   -0.10762
 17 Au   -0.27738   -0.13691   -0.17441
 18 Pd    0.03484   -0.07104    0.29195
 19 Au    0.35110   -0.24991    0.74849
 20 Pd    0.19765   -0.11965    0.12382
 21 Pd    0.15352   -0.08633   -0.03072
 22 Pd   -0.22107    0.23051   -0.18859
 23 Pd   -0.13450   -0.03094   -0.10446
 24 Pd   -0.04432   -0.01657    0.23697
 25 Pd    0.00401   -0.16938   -0.01347
 26 Pd    0.08621   -0.16612   -0.00581
 27 Pd   -0.19964   -0.13250   -0.13121
 28 Pd   -0.12095   -0.17416   -0.24328
 29 Pd    0.22357   -0.26044   -0.06999
 30 Pd   -0.12084    0.14825   -0.22691
 31 Au    0.05416    0.08163    0.18816
 32 Au   -0.04281   -0.04811   -0.27736
 33 Pd    0.08206    0.14370   -0.07591
 34 Pd    0.01143    0.32717   -0.18316
 35 Pd    0.27628    0.07151    0.41622
 36 Pd   -0.25907    0.03113   -0.03949
 37 Au   -0.16061    0.06791    0.38383
 38 Au    0.02213    0.07443   -0.09490

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.287300    0.003624   10.085075    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076786    2.206288   10.103705    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595703    4.045883   10.898966    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.809585    1.838705   10.829833    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276468    3.665700   11.692729    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487710    1.467785   11.692560    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941149    3.322039   12.515113    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155597    1.113232   12.529569    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.723223    2.940834   13.353294    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.896126    0.726382   13.348942    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378216    2.556535   14.157089    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609601    0.360745   14.177898    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048519    2.189575   14.960015    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254731    0.017215   14.972297    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.821540    1.829364   15.812337    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593525    4.017956   15.806962    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.473830    1.452171   16.612052    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.251910    3.649995   16.605373    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180548    1.092002   17.471234    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.007005    3.272326   17.516889    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914916    0.720773   18.273646    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705335    2.922316   18.258192    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565292    0.389420   19.061630    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368781    2.561486   19.070044    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864880    4.394766   10.092711    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664545    6.577697   10.067667    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.390853    6.211654   10.887658    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.054515    5.848647   11.694343    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.754633    5.478113   12.502361    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.507173    5.103117   13.338915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.164979    4.777616   14.142448    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.669560    6.602797   15.003181    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.865031    4.391612   14.956628    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390438    6.242636   15.795998    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.075623    5.894614   16.604498    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794356    5.502680   17.483661    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458908    5.132273   18.257316    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.161002    4.769583   19.118872    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.974108    6.968446   19.070999    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:05:53  -117.261650  -1.46
iter:   2 04:06:44  -138.679401  -1.43  -1.87
iter:   3 04:07:33  -113.933836  -1.98  -1.52
iter:   4 04:08:22  -112.529934  -2.35  -2.12
iter:   5 04:09:10  -112.323691  -3.13  -2.34
iter:   6 04:10:00  -112.307867c -3.16  -2.44
iter:   7 04:10:51  -112.149278c -3.58  -2.46
iter:   8 04:11:42  -112.108229c -3.48  -2.68
iter:   9 04:12:32  -112.102402c -3.99  -2.92
iter:  10 04:13:24  -112.101135c -4.69  -3.04
iter:  11 04:14:13  -112.097303c -4.72  -3.08
iter:  12 04:15:03  -112.097404c -4.54  -3.20
iter:  13 04:15:54  -112.114794c -4.73  -3.32
iter:  14 04:16:45  -112.096578c -5.06  -3.03
iter:  15 04:17:35  -112.096011c -5.21  -3.52
iter:  16 04:18:25  -112.095899c -5.33  -3.75
iter:  17 04:19:15  -112.095989c -5.89  -3.88
iter:  18 04:20:02  -112.095680c -6.34  -3.88
iter:  19 04:20:51  -112.095724c -6.51  -4.02c
iter:  20 04:21:39  -112.095484c -6.30  -4.07c
iter:  21 04:22:27  -112.095629c -6.83  -4.19c
iter:  22 04:23:17  -112.095557c -7.00  -4.27c
iter:  23 04:24:07  -112.095601c -7.09  -4.43c
iter:  24 04:24:58  -112.095620c -7.18  -4.54c
iter:  25 04:25:47  -112.095669c -7.50c -4.67c

Converged after 25 iterations.

Dipole moment: (-0.523742, -1.930662, 0.194747) |e|*Ang

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

Kinetic:       -192.503970
Potential:      +29.220028
External:        +0.000000
XC:             +54.832633
Entropy (-ST):   -2.118809
Local:           -2.584956
--------------------------
Free energy:   -113.155073
Extrapolated:  -112.095669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.47502    1.47381
  0   288     -0.46219    1.42256
  0   289     -0.42643    1.26549
  0   290     -0.40356    1.15637

  1   287     -0.45615    1.39745
  1   288     -0.43826    1.31958
  1   289     -0.41810    1.22639
  1   290     -0.39280    1.10348


Fermi level: -0.37203

No gap

Forces in eV/Ang:
  0 Au    0.07221    0.01067    0.08366
  1 Pd    0.02586    0.01624    0.20003
  2 Pd    0.05688    0.05203    0.00600
  3 Au    0.10130   -0.03698   -0.17726
  4 Pd   -0.07832   -0.02816   -0.17198
  5 Pd   -0.07856    0.00315   -0.12241
  6 Pd   -0.03023   -0.05269   -0.02141
  7 Pd   -0.06984   -0.00995    0.02398
  8 Pd    0.02319   -0.08847   -0.08238
  9 Au    0.08480    0.05891   -0.10314
 10 Pd   -0.02374   -0.01927   -0.09158
 11 Pd   -0.02164    0.00468   -0.09844
 12 Pd   -0.01451    0.04825    0.07439
 13 Pd    0.04606    0.01251   -0.06167
 14 Pd   -0.02571    0.05931   -0.03706
 15 Pd   -0.06899    0.05059   -0.01886
 16 Pd    0.03384   -0.02381   -0.05120
 17 Au    0.21087    0.03381    0.05986
 18 Pd    0.10438    0.06521    0.09166
 19 Au   -0.02335    0.07073    0.25158
 20 Pd    0.10311   -0.08890    0.13665
 21 Pd    0.13751   -0.01232    0.04450
 22 Pd   -0.06459    0.02907   -0.04065
 23 Pd   -0.07175    0.02868   -0.07574
 24 Pd   -0.03356   -0.01080    0.04848
 25 Pd    0.06977   -0.01752    0.01315
 26 Pd    0.00904    0.03489   -0.03014
 27 Pd   -0.13654   -0.00301   -0.13936
 28 Pd   -0.02643    0.04334   -0.00671
 29 Pd    0.03247    0.00064    0.02922
 30 Pd   -0.03238    0.01416   -0.00898
 31 Au   -0.05831   -0.03773    0.01540
 32 Au   -0.08360   -0.04458    0.13121
 33 Pd    0.01184   -0.05822   -0.04986
 34 Pd    0.05351   -0.16015    0.00949
 35 Pd    0.03702   -0.04700    0.16050
 36 Pd   -0.01765    0.00518    0.00312
 37 Au   -0.16397    0.08694   -0.00067
 38 Au   -0.08568    0.00507   -0.01225

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.297134    0.005569   10.097884    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080222    2.209752   10.133602    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603897    4.054999   10.901770    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.824618    1.835793   10.797889    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266812    3.662850   11.669998    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479223    1.468603   11.675510    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931606    3.320835   12.510364    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143315    1.114868   12.532901    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732445    2.932582   13.345249    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906095    0.731923   13.337647    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374689    2.552728   14.144945    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611480    0.360177   14.169063    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.041732    2.193437   14.963794    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.255133    0.022049   14.962809    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.824284    1.835714   15.809788    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586779    4.021405   15.805451    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.475568    1.446805   16.604028    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.270757    3.651196   16.608838    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193269    1.098121   17.487554    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.011230    3.275557   17.560640    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.930698    0.708166   18.291840    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724214    2.919195   18.262718    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553490    0.397313   19.053228    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357859    2.564183   19.059253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860137    4.393194   10.102969    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672668    6.572339   10.068917    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.393593    6.212403   10.884069    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.034841    5.845689   11.675690    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749203    5.479678   12.496794    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515321    5.098060   13.340905    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.158865    4.782169   14.136943    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.663905    6.600055   15.008663    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.854549    4.385524   14.966292    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393420    6.238755   15.788754    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.082017    5.882596   16.601983    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.804066    5.498669   17.510366    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.451769    5.133484   18.256897    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.138934    4.780944   19.126358    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.964666    6.970496   19.067717    ( 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 04:27:00  -113.675763  -2.09
iter:   2 04:27:50  -121.156178  -1.89  -2.12
iter:   3 04:28:39  -112.888686  -2.32  -1.78
iter:   4 04:29:29  -112.212183  -3.01  -2.33
iter:   5 04:30:18  -112.196193  -3.62  -2.82
iter:   6 04:31:08  -112.182689c -4.06  -2.84
iter:   7 04:31:58  -112.165133c -4.46  -2.98
iter:   8 04:32:47  -112.162722c -4.44  -3.18
iter:   9 04:33:38  -112.161448c -4.95  -3.31
iter:  10 04:34:28  -112.161287c -5.24  -3.46
iter:  11 04:35:19  -112.161592c -5.33  -3.60
iter:  12 04:36:09  -112.160825c -5.69  -3.54
iter:  13 04:37:01  -112.160671c -5.95  -3.80
iter:  14 04:37:51  -112.160608c -6.02  -3.88
iter:  15 04:38:43  -112.160440c -6.28  -4.05c
iter:  16 04:39:33  -112.160510c -6.31  -4.07c
iter:  17 04:40:23  -112.160422c -6.84  -4.21c
iter:  18 04:41:14  -112.160536c -6.93  -4.23c
iter:  19 04:42:03  -112.160470c -7.13  -4.26c
iter:  20 04:42:52  -112.160473c -7.20  -4.43c
iter:  21 04:43:43  -112.160443c -7.34  -4.54c
iter:  22 04:44:33  -112.160494c -7.69c -4.67c

Converged after 22 iterations.

Dipole moment: (-0.593071, -2.458547, 0.256951) |e|*Ang

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

Kinetic:       -194.912465
Potential:      +31.180304
External:        +0.000000
XC:             +55.211379
Entropy (-ST):   -2.110542
Local:           -2.584441
--------------------------
Free energy:   -113.215765
Extrapolated:  -112.160494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.48011    1.47226
  0   288     -0.46707    1.42005
  0   289     -0.43193    1.26554
  0   290     -0.40782    1.15035

  1   287     -0.46142    1.39652
  1   288     -0.44249    1.31389
  1   289     -0.42175    1.21760
  1   290     -0.39486    1.08650


Fermi level: -0.37752

No gap

Forces in eV/Ang:
  0 Au    0.06715    0.00199    0.01405
  1 Pd    0.03317   -0.02615    0.06112
  2 Pd   -0.00512    0.01612   -0.02203
  3 Au    0.04430   -0.01885   -0.09715
  4 Pd   -0.05581   -0.01590   -0.09165
  5 Pd   -0.03685   -0.00201   -0.10269
  6 Pd    0.03901   -0.02622    0.08102
  7 Pd   -0.00093   -0.03457    0.05681
  8 Pd   -0.08130    0.00067   -0.07099
  9 Au   -0.01698    0.03860   -0.02580
 10 Pd   -0.00140    0.03887   -0.00650
 11 Pd   -0.03236    0.00894   -0.07307
 12 Pd    0.05932   -0.00626    0.06802
 13 Pd    0.05278   -0.05113    0.00086
 14 Pd   -0.09642    0.00169    0.02011
 15 Pd    0.01809    0.01435   -0.01265
 16 Pd    0.08441    0.00580   -0.05433
 17 Au    0.05300    0.00504    0.00676
 18 Pd    0.07375    0.00749    0.03279
 19 Au    0.04196    0.02261    0.16902
 20 Pd    0.00907   -0.00026    0.02191
 21 Pd    0.01455   -0.00183    0.00659
 22 Pd    0.03941   -0.03299   -0.01658
 23 Pd   -0.00950    0.01161   -0.03795
 24 Pd    0.00227   -0.00534    0.00038
 25 Pd    0.05115    0.02060    0.00852
 26 Pd   -0.02315    0.03927   -0.05858
 27 Pd   -0.05562   -0.02062   -0.05129
 28 Pd   -0.01139    0.03541    0.08207
 29 Pd   -0.05404    0.06162    0.00898
 30 Pd    0.02019   -0.02470   -0.03126
 31 Au   -0.03117    0.00628   -0.01663
 32 Au   -0.01781   -0.02669    0.06484
 33 Pd   -0.01393   -0.03625   -0.03010
 34 Pd    0.06257   -0.05743    0.03934
 35 Pd   -0.03293   -0.02248    0.06345
 36 Pd    0.05149   -0.01942   -0.00563
 37 Au   -0.12820    0.09021   -0.00003
 38 Au   -0.10432    0.00013   -0.00883

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.312600    0.007110   10.107224    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087110    2.208023   10.159515    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.607408    4.063151   10.900752    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.839731    1.832502   10.762558    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253752    3.659451   11.644618    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470367    1.468899   11.650654    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.930123    3.319269   12.519783    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135587    1.111823   12.543538    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727450    2.930587   13.331749    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.907549    0.739443   13.329418    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372555    2.556325   14.138048    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609878    0.360663   14.155580    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045144    2.192939   14.973020    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260532    0.018064   14.957643    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813779    1.838227   15.813007    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587669    4.023560   15.803268    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488201    1.443921   16.590924    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.283258    3.650786   16.609147    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210421    1.100884   17.502872    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.023859    3.277336   17.614057    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.940906    0.701583   18.304129    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.735985    2.916588   18.265196    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552227    0.398133   19.044917    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350316    2.566714   19.047654    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858041    4.391516   10.110072    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684034    6.571342   10.070595    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.392112    6.216839   10.873333    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.015717    5.839623   11.658502    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.743737    5.483736   12.504477    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512845    5.102519   13.342257    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.158097    4.781938   14.127013    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.657391    6.600947   15.010568    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.847004    4.378282   14.976967    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393437    6.233259   15.780169    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.094579    5.872754   16.604908    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.806191    5.494400   17.536217    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.453812    5.131298   18.255357    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.107903    4.800548   19.134092    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.944722    6.972259   19.063838    ( 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 04:45:48  -112.922185  -2.19
iter:   2 04:46:38  -112.877279  -2.40  -2.25
iter:   3 04:47:27  -112.960934c -2.91  -2.38
iter:   4 04:48:17  -112.221903  -3.46  -2.27
iter:   5 04:49:06  -112.210005  -4.23  -2.95
iter:   6 04:49:56  -112.205240c -4.41  -3.08
iter:   7 04:50:45  -112.202608c -4.53  -3.18
iter:   8 04:51:34  -112.201995c -4.99  -3.32
iter:   9 04:52:24  -112.201657c -5.08  -3.39
iter:  10 04:53:14  -112.207337c -5.15  -3.46
iter:  11 04:54:04  -112.201034c -5.37  -3.30
iter:  12 04:54:54  -112.201091c -5.84  -3.78
iter:  13 04:55:44  -112.201025c -5.76  -3.86
iter:  14 04:56:34  -112.200909c -6.26  -4.04c
iter:  15 04:57:24  -112.200886c -6.34  -4.12c
iter:  16 04:58:13  -112.200797c -6.29  -4.15c
iter:  17 04:59:02  -112.200724c -6.52  -3.87
iter:  18 04:59:52  -112.200687c -7.11  -4.32c
iter:  19 05:00:41  -112.200685c -7.06  -4.42c
iter:  20 05:01:31  -112.200711c -7.34  -4.65c
iter:  21 05:02:21  -112.200719c -7.52c -4.82c

Converged after 21 iterations.

Dipole moment: (-0.490652, -2.537768, 0.267633) |e|*Ang

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

Kinetic:       -197.107989
Potential:      +32.964151
External:        +0.000000
XC:             +55.563588
Entropy (-ST):   -2.100725
Local:           -2.570106
--------------------------
Free energy:   -113.251082
Extrapolated:  -112.200719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.48807    1.47468
  0   288     -0.47319    1.41508
  0   289     -0.43959    1.26705
  0   290     -0.41364    1.14296

  1   287     -0.46818    1.39411
  1   288     -0.44751    1.30346
  1   289     -0.42719    1.20858
  1   290     -0.39900    1.07064


Fermi level: -0.38485

No gap

Forces in eV/Ang:
  0 Au    0.04687   -0.00665   -0.02736
  1 Pd    0.04159   -0.03196   -0.01417
  2 Pd   -0.05318    0.00116   -0.03173
  3 Au   -0.01718   -0.00078   -0.03016
  4 Pd   -0.01562   -0.01274   -0.00228
  5 Pd    0.02346   -0.00078   -0.03755
  6 Pd    0.03293   -0.00229    0.04590
  7 Pd   -0.00282   -0.01041    0.04314
  8 Pd   -0.06148    0.02128   -0.02790
  9 Au   -0.02933    0.01304   -0.00572
 10 Pd   -0.00172    0.03107   -0.01789
 11 Pd   -0.01256    0.03533   -0.02973
 12 Pd    0.02497   -0.00823    0.07262
 13 Pd   -0.01020   -0.04389    0.03040
 14 Pd   -0.01888   -0.02007    0.03429
 15 Pd   -0.00151   -0.02140   -0.01262
 16 Pd    0.02838   -0.01580   -0.04289
 17 Au    0.04469   -0.00061   -0.01205
 18 Pd    0.03124    0.00035    0.00361
 19 Au   -0.03023    0.03898    0.08587
 20 Pd   -0.02666   -0.00041   -0.02190
 21 Pd   -0.01086   -0.01230   -0.02015
 22 Pd    0.04289   -0.01626   -0.03753
 23 Pd    0.03602   -0.00162   -0.00171
 24 Pd    0.02488    0.00150    0.00725
 25 Pd    0.01645    0.02507    0.01049
 26 Pd   -0.03709    0.02585   -0.05590
 27 Pd    0.01586   -0.02266   -0.00019
 28 Pd   -0.00678    0.01201    0.04448
 29 Pd   -0.05398    0.05206   -0.03182
 30 Pd    0.00811   -0.02407   -0.01234
 31 Au   -0.00021   -0.02477    0.02949
 32 Au    0.04657   -0.00776    0.07808
 33 Pd    0.02215    0.01328   -0.01514
 34 Pd    0.01297   -0.01582    0.01410
 35 Pd   -0.01864    0.00724   -0.00955
 36 Pd    0.01368   -0.00715   -0.02029
 37 Au   -0.04469    0.02323    0.00761
 38 Au   -0.05831    0.00826    0.02810

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.325674    0.007017   10.108535    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095744    2.203713   10.170868    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602315    4.067633   10.896646    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.844564    1.831165   10.741055    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246055    3.656217   11.632815    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469907    1.469075   11.634833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931976    3.319015   12.527991    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.130293    1.110133   12.553467    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719629    2.932015   13.322726    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905406    0.744218   13.324444    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370991    2.560983   14.131223    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608565    0.365662   14.146323    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047842    2.191996   14.986094    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.259931    0.011877   14.958635    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.809352    1.837024   15.818726    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586759    4.021293   15.800662    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495887    1.439523   16.579311    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.295635    3.650379   16.607555    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.222071    1.102536   17.511349    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.024819    3.283298   17.651251    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.943171    0.697189   18.307864    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.741373    2.913287   18.263647    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555462    0.398006   19.035149    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.351164    2.567560   19.041987    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860127    4.390944   10.115558    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691031    6.573299   10.072763    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.387025    6.221490   10.861550    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008686    5.833724   11.650069    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739932    5.486386   12.511473    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506332    5.109728   13.338158    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.157678    4.779578   14.120805    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.654717    6.597393   15.016854    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.849724    4.373932   14.992129    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397391    6.233389   15.774091    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101145    5.866608   16.606828    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.806529    5.493771   17.547893    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.454425    5.129932   18.251791    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.088413    4.811606   19.139779    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.929066    6.974519   19.065977    ( 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 05:03:35  -112.481617  -2.56
iter:   2 05:04:24  -112.417078  -2.83  -2.48
iter:   3 05:05:13  -112.259778c -3.58  -2.61
iter:   4 05:06:02  -112.230485c -4.19  -2.87
iter:   5 05:06:52  -112.219761c -4.66  -3.04
iter:   6 05:07:41  -112.217135c -4.72  -3.29
iter:   7 05:08:27  -112.216241c -4.95  -3.42
iter:   8 05:09:21  -112.216106c -5.38  -3.56
iter:   9 05:10:15  -112.215825c -5.44  -3.72
iter:  10 05:11:09  -112.216493c -5.72  -3.79
iter:  11 05:12:01  -112.215922c -6.11  -3.83
iter:  12 05:12:55  -112.215945c -6.28  -3.86
iter:  13 05:13:47  -112.215934c -6.23  -4.05c
iter:  14 05:14:39  -112.215831c -6.50  -4.24c
iter:  15 05:15:29  -112.215778c -6.85  -4.35c
iter:  16 05:16:19  -112.215717c -6.96  -4.41c
iter:  17 05:17:09  -112.215799c -7.25  -4.46c
iter:  18 05:17:59  -112.215698c -7.51c -4.39c

Converged after 18 iterations.

Dipole moment: (-0.405876, -2.370202, 0.250108) |e|*Ang

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

Kinetic:       -198.085652
Potential:      +33.727547
External:        +0.000000
XC:             +55.745730
Entropy (-ST):   -2.095039
Local:           -2.555803
--------------------------
Free energy:   -113.263218
Extrapolated:  -112.215698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.49392    1.47988
  0   288     -0.47790    1.41589
  0   289     -0.44360    1.26475
  0   290     -0.41721    1.13838

  1   287     -0.47254    1.39351
  1   288     -0.45101    1.29889
  1   289     -0.42896    1.19546
  1   290     -0.40181    1.06221


Fermi level: -0.38935

No gap

Forces in eV/Ang:
  0 Au    0.02523   -0.00883   -0.02087
  1 Pd    0.01145   -0.01141   -0.03248
  2 Pd   -0.03514   -0.00957   -0.02006
  3 Au   -0.00929   -0.00006    0.01593
  4 Pd    0.01121    0.00786    0.03053
  5 Pd    0.02682   -0.00405    0.00602
  6 Pd    0.00422    0.00809    0.02869
  7 Pd    0.00931    0.00558    0.00933
  8 Pd   -0.01769    0.01591   -0.00188
  9 Au   -0.03099    0.00199    0.03312
 10 Pd   -0.00344    0.02500   -0.00228
 11 Pd   -0.00549    0.01488   -0.02640
 12 Pd    0.01896   -0.02495    0.02290
 13 Pd   -0.01467   -0.02311    0.02855
 14 Pd   -0.00327   -0.02445    0.02007
 15 Pd    0.04168   -0.02673   -0.00295
 16 Pd    0.01638    0.01597   -0.00158
 17 Au   -0.02756    0.00321   -0.00587
 18 Pd   -0.02747   -0.01499    0.00090
 19 Au   -0.02355    0.02234    0.03679
 20 Pd   -0.02048    0.01612   -0.02996
 21 Pd   -0.02105   -0.00705   -0.02882
 22 Pd    0.01203    0.00068   -0.03706
 23 Pd    0.03794   -0.00263   -0.00648
 24 Pd    0.01933    0.01231   -0.00219
 25 Pd   -0.01954    0.00978    0.00788
 26 Pd   -0.00394   -0.00138   -0.01766
 27 Pd    0.02572    0.00023    0.01699
 28 Pd   -0.00493    0.00663    0.02513
 29 Pd   -0.01808    0.02493   -0.03575
 30 Pd    0.00442   -0.00968   -0.00086
 31 Au    0.02227   -0.01222    0.00798
 32 Au    0.02115   -0.01347    0.04015
 33 Pd    0.01434   -0.00370   -0.00863
 34 Pd   -0.00793    0.01913    0.01142
 35 Pd   -0.01907    0.01458   -0.02207
 36 Pd   -0.00579   -0.00904   -0.04295
 37 Au   -0.00061   -0.00772    0.01844
 38 Au   -0.00888    0.00404    0.02260

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    13.504    13.504   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     75.379    75.379   1.2% |
Hamiltonian:                                11.787     0.060   0.0% |
 Atomic:                                     2.112     1.159   0.0% |
  XC Correction:                             0.953     0.953   0.0% |
 Calculate atomic Hamiltonians:              5.712     5.712   0.1% |
 Communicate:                                0.157     0.157   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 3.700     3.700   0.1% |
LCAO initialization:                        61.611     0.412   0.0% |
 LCAO eigensolver:                           5.389     0.001   0.0% |
  Calculate projections:                     0.051     0.051   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.219     0.219   0.0% |
  Orbital Layouts:                           0.290     0.290   0.0% |
  Potential matrix:                          4.752     4.752   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              54.364    54.364   0.9% |
 Set positions (LCAO WFS):                   1.446     0.327   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.709     0.709   0.0% |
  ST tci:                                    0.319     0.319   0.0% |
  mktci:                                     0.089     0.089   0.0% |
PWDescriptor:                                0.593     0.593   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                6115.406   123.421   2.0% ||
 Davidson:                                5289.591  1115.574  17.7% |------|
  Apply H:                                 449.308   440.793   7.0% |--|
   HMM T:                                    8.515     8.515   0.1% |
  Subspace diag:                           887.623     0.033   0.0% |
   calc_h_matrix:                          618.223   164.094   2.6% ||
    Apply H:                               454.129   445.030   7.1% |--|
     HMM T:                                  9.099     9.099   0.1% |
   diagonalize:                             14.371    14.371   0.2% |
   rotate_psi:                             254.995   254.995   4.0% |-|
  calc. matrices:                         1947.316  1034.728  16.4% |------|
   Apply H:                                912.588   894.834  14.2% |-----|
    HMM T:                                  17.754    17.754   0.3% |
  diagonalize:                             377.375   377.375   6.0% |-|
  rotate_psi:                              512.394   512.394   8.1% |--|
 Density:                                  401.081     0.006   0.0% |
  Atomic density matrices:                   1.282     1.282   0.0% |
  Mix:                                     158.973   158.973   2.5% ||
  Multipole moments:                         0.109     0.109   0.0% |
  Pseudo density:                          240.710   240.704   3.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              281.548     1.427   0.0% |
  Atomic:                                   54.022    31.601   0.5% |
   XC Correction:                           22.421    22.421   0.4% |
  Calculate atomic Hamiltonians:           134.333   134.333   2.1% ||
  Communicate:                               3.980     3.980   0.1% |
  Poisson:                                   0.962     0.962   0.0% |
  XC 3D grid:                               86.824    86.824   1.4% ||
 Orthonormalize:                            19.766     0.002   0.0% |
  calc_s_matrix:                             3.356     3.356   0.1% |
  inverse-cholesky:                          0.283     0.283   0.0% |
  projections:                              10.686    10.686   0.2% |
  rotate_psi_s:                              5.438     5.438   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.635    30.635   0.5% |
-------------------------------------------------------------------
Total:                                              6308.951 100.0%

Memory usage: 921.66 MiB
Date: Mon Mar 27 05:18:14 2023
