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

User:   lacmarco@node502.cluster
Date:   Mon Mar 27 05:18:24 2023
Arch:   x86_64
Pid:    30297
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: 175.35 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              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Au          
              Au      Au     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    AAu                
        Pd             Pd             Pd       
                APd    Pd       Au             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074479    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    3.663685   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971895    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    2.930948   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     8.074479    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663685   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442038    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971895    3.297317   17.442038    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261263    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930948   18.261263    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587399    0.366369   19.080488    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080488    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869311    4.396422   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664142    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228265   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.074479    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766726    5.495528   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129159   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762791   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664142    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869311    4.396422   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382231    6.228265   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074479    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766726    5.495528   17.442038    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129159   18.261263    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177063    4.762791   19.080488    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971895    6.961002   19.080488    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974160    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961002   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968727   140     0.2126

  Lengths:   8.974160   7.508321  29.968727
  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 05:20:30  -146.295806
iter:   2 05:21:19  -137.294357  -1.26  -1.20
iter:   3 05:22:09  -133.469288  -1.65  -1.26
iter:   4 05:22:59  -175.470519  -0.80  -1.29
iter:   5 05:23:49  -130.360011  -0.77  -1.20
iter:   6 05:24:38  -119.930996  -1.61  -1.65
iter:   7 05:25:28  -115.365846  -1.84  -1.78
iter:   8 05:26:17  -114.752052  -2.33  -1.82
iter:   9 05:27:06  -113.639876  -1.93  -1.90
iter:  10 05:27:56  -112.864936  -2.72  -2.01
iter:  11 05:28:46  -112.707232  -3.12  -2.11
iter:  12 05:29:36  -112.668754c -2.98  -2.17
iter:  13 05:30:26  -112.794853c -3.10  -2.27
iter:  14 05:31:15  -112.462209  -3.05  -2.23
iter:  15 05:32:04  -112.577246  -3.38  -2.45
iter:  16 05:32:54  -112.413502c -3.37  -2.46
iter:  17 05:33:45  -112.379875c -4.18  -2.65
iter:  18 05:34:35  -112.374450c -4.03  -2.77
iter:  19 05:35:26  -112.366409c -4.38  -2.87
iter:  20 05:36:15  -112.363445c -4.31  -3.00
iter:  21 05:37:04  -112.359381c -4.35  -3.10
iter:  22 05:37:54  -112.358098c -5.00  -3.26
iter:  23 05:38:49  -112.357712c -5.41  -3.43
iter:  24 05:39:41  -112.357401c -5.96  -3.57
iter:  25 05:40:34  -112.357877c -5.49  -3.63
iter:  26 05:41:27  -112.357511c -5.89  -3.69
iter:  27 05:42:19  -112.357920c -6.33  -3.80
iter:  28 05:43:11  -112.357589c -6.24  -3.75
iter:  29 05:44:04  -112.357329c -6.25  -3.96
iter:  30 05:44:57  -112.357133c -6.49  -4.16c
iter:  31 05:45:50  -112.357265c -7.15  -4.26c
iter:  32 05:46:44  -112.357078c -6.92  -4.37c
iter:  33 05:47:37  -112.357132c -7.14  -4.43c
iter:  34 05:48:30  -112.357095c -7.54c -4.59c

Converged after 34 iterations.

Dipole moment: (2.400345, 1.281667, -0.194818) |e|*Ang

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

Kinetic:       -188.383789
Potential:      +22.132769
External:        +0.000000
XC:             +57.771290
Entropy (-ST):   -2.180916
Local:           -2.786908
--------------------------
Free energy:   -113.447553
Extrapolated:  -112.357095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41563    1.45058
  0   291     -0.38291    1.31116
  0   292     -0.35516    1.18107
  0   293     -0.32861    1.05030

  1   290     -0.37864    1.29175
  1   291     -0.35518    1.18115
  1   292     -0.31509    0.98276
  1   293     -0.28988    0.85768


Fermi level: -0.31854

No gap

Forces in eV/Ang:
  0 Pd    0.24358    0.19050    0.42201
  1 Pd   -0.03638   -0.21208    0.27826
  2 Au    0.34542   -0.09741   -0.34673
  3 Pd    0.05623   -0.26144    0.03418
  4 Pd   -0.23300   -0.14360   -0.19491
  5 Pd   -0.03040    0.04531   -0.20202
  6 Au   -0.11946   -0.28894    0.19797
  7 Pd   -0.06695    0.05437   -0.06458
  8 Pd    0.15008   -0.15814    0.29767
  9 Pd    0.07821   -0.10440    0.09012
 10 Pd    0.01882   -0.01612    0.08402
 11 Pd   -0.05491    0.14475    0.00210
 12 Pd   -0.09012   -0.11586    0.13903
 13 Pd    0.03978    0.12011    0.13047
 14 Pd   -0.11021    0.14521   -0.06920
 15 Pd   -0.03919   -0.21473   -0.14112
 16 Pd    0.20610    0.26238   -0.26036
 17 Pd    0.12923   -0.22396    0.06339
 18 Pd    0.14298    0.31410    0.04779
 19 Pd   -0.04703   -0.18187    0.15380
 20 Pd   -0.05988    0.19466    0.01029
 21 Pd   -0.01833   -0.04657   -0.09794
 22 Au   -0.25214    0.23767    0.51782
 23 Pd    0.09694    0.23425   -0.27724
 24 Au   -0.01203   -0.03633   -0.64256
 25 Pd    0.04256    0.19817    0.03146
 26 Pd   -0.12496    0.16923    0.00474
 27 Au   -0.41178    0.23070   -0.38712
 28 Pd    0.19495    0.32063    0.40812
 29 Pd    0.03332   -0.02470    0.02375
 30 Pd   -0.02396   -0.02988    0.18171
 31 Pd   -0.13937    0.12968   -0.26194
 32 Pd    0.00013   -0.02007   -0.09128
 33 Au   -0.08889   -0.09897   -0.23448
 34 Pd    0.16059   -0.23382   -0.20724
 35 Au    0.15749   -0.06992    0.54009
 36 Pd    0.02014   -0.25686    0.09898
 37 Pd   -0.14791   -0.21041   -0.33122
 38 Au   -0.00986    0.04964   -0.00270

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304005    0.019050   10.111215    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070841    2.177004   10.096840    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.621941    4.020313   10.853565    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798190    1.805698   10.891657    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256347    3.649325   11.687972    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481774    1.470005   11.687262    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.959949    3.268423   12.546485    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170368    1.104542   12.520231    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704991    2.915134   13.375680    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902972    0.722297   13.354926    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384112    2.562967   14.173540    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581908    0.380844   14.165348    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065467    2.186626   14.998266    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283624    0.012011   14.997410    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781546    1.846363   15.796669    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583480    4.008581   15.789477    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505425    1.491713   16.596777    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292569    3.641290   16.629153    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191361    1.130516   17.446817    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.967191    3.279130   17.457418    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889162    0.752203   18.262293    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688149    2.926292   18.251469    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.562184    0.390136   19.132271    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391925    2.588005   19.052764    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.868108    4.392790   10.004758    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668399    6.614451   10.072160    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369735    6.245188   10.888713    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.033300    5.884966   11.668752    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.786221    5.527591   12.567501    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488147    5.126689   13.348289    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174666    4.759803   14.183310    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.650206    6.607602   14.958169    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869323    4.394415   14.975236    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.373342    6.218368   15.780141    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090538    5.838515   16.602090    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.782476    5.488536   17.496048    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486829    5.103474   18.271161    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.162271    4.741750   19.047366    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.970908    6.965966   19.080218    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974160    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961002   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968727   140     0.2126

  Lengths:   8.974160   7.508321  29.968727
  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 05:49:47  -114.582192  -1.54
iter:   2 05:50:39  -118.294987  -2.06  -2.07
iter:   3 05:51:31  -113.406260  -2.37  -1.83
iter:   4 05:52:23  -113.093167  -2.90  -2.23
iter:   5 05:53:15  -112.707060  -3.24  -2.32
iter:   6 05:54:06  -112.637609  -3.38  -2.60
iter:   7 05:54:59  -112.620139c -3.61  -2.74
iter:   8 05:55:51  -112.610469c -3.87  -2.86
iter:   9 05:56:43  -112.605574c -4.49  -3.00
iter:  10 05:57:36  -112.602659c -4.55  -3.09
iter:  11 05:58:28  -112.602387c -4.73  -3.21
iter:  12 05:59:20  -112.606546c -5.02  -3.31
iter:  13 06:00:13  -112.603758c -5.17  -3.25
iter:  14 06:01:04  -112.602591c -5.27  -3.40
iter:  15 06:01:57  -112.602300c -5.37  -3.64
iter:  16 06:02:49  -112.601970c -5.65  -3.74
iter:  17 06:03:42  -112.601778c -5.79  -3.82
iter:  18 06:04:35  -112.601612c -6.22  -3.92
iter:  19 06:05:28  -112.601642c -6.54  -3.97
iter:  20 06:06:21  -112.601468c -6.76  -4.01c
iter:  21 06:07:14  -112.601502c -6.56  -4.11c
iter:  22 06:08:07  -112.601456c -6.84  -4.17c
iter:  23 06:08:59  -112.601532c -7.08  -4.26c
iter:  24 06:09:53  -112.601560c -7.04  -4.32c
iter:  25 06:10:45  -112.601583c -7.19  -4.45c
iter:  26 06:11:39  -112.601559c -7.21  -4.53c
iter:  27 06:12:31  -112.601612c -7.32  -4.61c
iter:  28 06:13:25  -112.601532c -7.80c -4.46c

Converged after 28 iterations.

Dipole moment: (2.524228, 0.130319, -0.051931) |e|*Ang

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

Kinetic:       -198.015625
Potential:      +30.477406
External:        +0.000000
XC:             +58.826857
Entropy (-ST):   -2.174177
Local:           -2.803082
--------------------------
Free energy:   -113.688620
Extrapolated:  -112.601532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43041    1.44748
  0   291     -0.39944    1.31557
  0   292     -0.37052    1.18015
  0   293     -0.34822    1.07048

  1   290     -0.39552    1.29782
  1   291     -0.36397    1.14827
  1   292     -0.33242    0.99161
  1   293     -0.30424    0.85184


Fermi level: -0.33410

No gap

Forces in eV/Ang:
  0 Pd    0.17406    0.13869    0.15764
  1 Pd    0.05301   -0.03752    0.13660
  2 Au   -0.10200   -0.00281   -0.19068
  3 Pd    0.05111    0.04538    0.03824
  4 Pd   -0.02606   -0.01683   -0.06781
  5 Pd   -0.08032    0.09396   -0.14269
  6 Au    0.05624    0.19606   -0.09539
  7 Pd   -0.09657   -0.02737    0.15018
  8 Pd    0.03997    0.01674   -0.07899
  9 Pd    0.05124   -0.00545    0.04950
 10 Pd    0.08529    0.01729   -0.07983
 11 Pd    0.03657    0.01964    0.01389
 12 Pd   -0.03722   -0.02287    0.03125
 13 Pd   -0.07879   -0.01681   -0.02698
 14 Pd   -0.07073    0.00065    0.04618
 15 Pd   -0.05184    0.05662    0.00738
 16 Pd   -0.01219   -0.09444    0.03451
 17 Pd    0.04952    0.03453   -0.08552
 18 Pd    0.08736   -0.04755    0.15533
 19 Pd    0.07278   -0.01172    0.11045
 20 Pd    0.01925   -0.01548   -0.03198
 21 Pd    0.00275   -0.08274   -0.05652
 22 Au   -0.08366    0.06912    0.11573
 23 Pd    0.00416    0.01649   -0.10722
 24 Au    0.06366   -0.07541   -0.05505
 25 Pd    0.03333   -0.04080    0.07683
 26 Pd   -0.12795    0.06156   -0.01671
 27 Au   -0.05185   -0.21388   -0.04278
 28 Pd   -0.09538   -0.09495   -0.11022
 29 Pd    0.03586   -0.09010   -0.09398
 30 Pd    0.03373   -0.00972   -0.09563
 31 Pd   -0.04330    0.00369    0.16003
 32 Pd    0.02187    0.02101    0.05478
 33 Au   -0.00775    0.07415    0.17365
 34 Pd    0.04910    0.03964    0.02022
 35 Au    0.08880    0.01967    0.20862
 36 Pd    0.03940   -0.04140   -0.05000
 37 Pd   -0.05198   -0.03138   -0.23052
 38 Au   -0.13176    0.04950   -0.11374

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327811    0.037946   10.136908    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075822    2.168598   10.117309    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.618006    4.018011   10.825847    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804867    1.805237   10.896490    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248750    3.644559   11.676646    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472471    1.481088   11.667699    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.963575    3.283681   12.540240    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158559    1.102700   12.535134    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712390    2.913698   13.373253    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910114    0.719566   13.362124    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393715    2.564505   14.166638    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584733    0.385936   14.166892    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059596    2.181777   15.004496    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275926    0.012659   14.997172    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771642    1.849412   15.800239    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577073    4.010293   15.787379    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508336    1.486891   16.595164    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300572    3.640426   16.621213    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203734    1.131822   17.464583    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974090    3.274133   17.472508    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890014    0.754523   18.259048    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688071    2.916396   18.243352    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.547971    0.402481   19.155401    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394364    2.594593   19.035489    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.874739    4.383895    9.985625    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672873    6.614108   10.081107    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.353345    6.255313   10.887005    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.019249    5.866588   11.656187    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.779914    5.523909   12.563964    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492705    5.116446   13.338621    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177820    4.758140   14.176704    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.642667    6.610662   14.970088    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.871689    4.396274   14.979282    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.370680    6.224351   15.794094    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099138    5.838001   16.600023    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.795303    5.489227   17.529672    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491500    5.093730   18.267789    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.153619    4.734042   19.015661    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.956468    6.972334   19.067872    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974160    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961002   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968727   140     0.2126

  Lengths:   8.974160   7.508321  29.968727
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:14:45  -113.133779  -2.23
iter:   2 06:15:38  -115.118547  -2.40  -2.37
iter:   3 06:16:32  -113.160127  -2.71  -2.06
iter:   4 06:17:26  -112.696005  -3.44  -2.41
iter:   5 06:18:20  -112.691612  -3.90  -3.00
iter:   6 06:19:14  -112.682298c -4.42  -2.98
iter:   7 06:20:08  -112.679230c -4.55  -3.20
iter:   8 06:21:02  -112.678631c -4.84  -3.35
iter:   9 06:21:55  -112.678146c -5.24  -3.48
iter:  10 06:22:49  -112.678064c -5.15  -3.60
iter:  11 06:23:42  -112.681391c -5.44  -3.69
iter:  12 06:24:35  -112.677993c -5.51  -3.42
iter:  13 06:25:30  -112.677895c -6.01  -3.85
iter:  14 06:26:24  -112.677796c -6.05  -3.99
iter:  15 06:27:18  -112.677673c -6.33  -4.16c
iter:  16 06:28:12  -112.677684c -6.70  -4.21c
iter:  17 06:29:07  -112.677601c -6.95  -4.28c
iter:  18 06:30:01  -112.677675c -7.02  -4.32c
iter:  19 06:30:54  -112.677639c -7.07  -4.30c
iter:  20 06:31:48  -112.677643c -7.40c -4.48c

Converged after 20 iterations.

Dipole moment: (2.492498, -0.875349, 0.069493) |e|*Ang

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

Kinetic:       -198.574651
Potential:      +30.848347
External:        +0.000000
XC:             +58.906484
Entropy (-ST):   -2.161840
Local:           -2.776903
--------------------------
Free energy:   -113.758562
Extrapolated:  -112.677643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43416    1.43828
  0   291     -0.40465    1.31180
  0   292     -0.37622    1.17845
  0   293     -0.35629    1.08054

  1   290     -0.40316    1.30504
  1   291     -0.36723    1.13461
  1   292     -0.33834    0.99099
  1   293     -0.30657    0.83371


Fermi level: -0.34014

No gap

Forces in eV/Ang:
  0 Pd    0.09487    0.05841    0.08430
  1 Pd    0.07895    0.01664    0.08583
  2 Au   -0.07815    0.02727   -0.12010
  3 Pd   -0.00614    0.06165    0.02040
  4 Pd   -0.02115   -0.01184   -0.06151
  5 Pd   -0.01644   -0.02368   -0.04830
  6 Au    0.04380    0.03400   -0.00520
  7 Pd   -0.00920   -0.00801    0.16085
  8 Pd    0.00535    0.04044   -0.06192
  9 Pd   -0.04362    0.04310    0.06353
 10 Pd    0.00255    0.02226   -0.03741
 11 Pd    0.02726   -0.02264    0.00199
 12 Pd    0.02730    0.00982   -0.01910
 13 Pd   -0.03945   -0.04380   -0.01726
 14 Pd   -0.01006   -0.01827   -0.00967
 15 Pd    0.00320    0.04461   -0.00757
 16 Pd   -0.01151   -0.06403    0.03237
 17 Pd    0.00706    0.01746   -0.15336
 18 Pd    0.02798   -0.05287    0.06530
 19 Pd    0.06266    0.04696    0.04597
 20 Pd    0.02231   -0.04226    0.03266
 21 Pd    0.02177   -0.03612   -0.02854
 22 Au   -0.03347    0.01830    0.05937
 23 Pd   -0.03011   -0.04044   -0.05223
 24 Au    0.03308   -0.03179   -0.02637
 25 Pd    0.01083   -0.03215    0.07962
 26 Pd   -0.03180    0.00734    0.00409
 27 Au   -0.05068   -0.06586   -0.05249
 28 Pd   -0.04025   -0.05280   -0.07162
 29 Pd    0.00304   -0.01139   -0.02032
 30 Pd   -0.00903    0.03017   -0.04023
 31 Pd   -0.01809   -0.06088    0.07928
 32 Pd    0.01223    0.00858    0.06609
 33 Au    0.03309    0.01543    0.04058
 34 Pd    0.03467    0.04546    0.00013
 35 Au    0.01503    0.00155    0.11471
 36 Pd    0.01948    0.00660   -0.04559
 37 Pd   -0.00345    0.02930   -0.11608
 38 Au   -0.13506    0.03267   -0.05588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.357935    0.058778   10.168776    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091307    2.164900   10.145103    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.608123    4.020431   10.788007    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807239    1.811852   10.902561    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238234    3.638261   11.658080    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465463    1.481817   11.648238    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.970872    3.290892   12.540156    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151294    1.101447   12.568658    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718636    2.917822   13.366078    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906293    0.724551   13.377758    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398153    2.568826   14.158656    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589809    0.386188   14.167873    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060778    2.179789   15.005724    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266550    0.007009   14.996116    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.764244    1.849674   15.798736    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574557    4.015444   15.782908    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510755    1.477844   16.596099    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307015    3.639566   16.591678    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215831    1.127968   17.483884    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987210    3.277676   17.489051    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893366    0.751008   18.263839    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691650    2.905363   18.233520    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.532399    0.414378   19.183382    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391477    2.593685   19.014967    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.883019    4.374192    9.963058    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677225    6.611447   10.099340    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.339321    6.263272   10.887163    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.998036    5.851508   11.635622    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.773465    5.518268   12.556431    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495539    5.110079   13.331663    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177012    4.762433   14.169928    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.634254    6.603024   14.984594    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874793    4.398196   14.991203    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.374149    6.227790   15.802880    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.111281    5.842140   16.595865    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.805485    5.488626   17.571967    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.497114    5.086985   18.259934    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147270    4.732911   18.977273    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.926534    6.981447   19.053073    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974160    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961002   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968727   140     0.2126

  Lengths:   8.974160   7.508321  29.968727
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:33:09  -112.961074  -2.09
iter:   2 06:34:03  -113.973948  -2.62  -2.49
iter:   3 06:34:58  -112.974332  -2.94  -2.19
iter:   4 06:35:54  -112.740459  -3.60  -2.53
iter:   5 06:36:49  -112.736780c -3.99  -3.00
iter:   6 06:37:44  -112.732220c -4.29  -3.03
iter:   7 06:38:38  -112.729858c -4.39  -3.17
iter:   8 06:39:33  -112.729134c -4.77  -3.32
iter:   9 06:40:29  -112.728631c -5.00  -3.48
iter:  10 06:41:24  -112.729991c -5.15  -3.60
iter:  11 06:42:19  -112.728223c -5.50  -3.52
iter:  12 06:43:14  -112.728136c -5.73  -3.73
iter:  13 06:44:10  -112.727937c -5.77  -3.85
iter:  14 06:45:05  -112.727952c -6.12  -4.00
iter:  15 06:46:00  -112.727794c -6.34  -4.04c
iter:  16 06:46:56  -112.727732c -6.39  -4.11c
iter:  17 06:47:51  -112.727746c -6.65  -4.20c
iter:  18 06:48:47  -112.727774c -6.89  -4.27c
iter:  19 06:49:43  -112.727834c -6.83  -4.36c
iter:  20 06:50:40  -112.727863c -7.24  -4.34c
iter:  21 06:51:35  -112.727827c -7.48c -4.54c

Converged after 21 iterations.

Dipole moment: (2.319071, -1.751945, 0.174718) |e|*Ang

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

Kinetic:       -198.407040
Potential:      +30.637708
External:        +0.000000
XC:             +58.871055
Entropy (-ST):   -2.145867
Local:           -2.756617
--------------------------
Free energy:   -113.800761
Extrapolated:  -112.727827

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44200    1.42781
  0   291     -0.41420    1.30787
  0   292     -0.38479    1.16948
  0   293     -0.36906    1.09225

  1   290     -0.41528    1.31274
  1   291     -0.37505    1.12183
  1   292     -0.35006    0.99749
  1   293     -0.31295    0.81412


Fermi level: -0.35056

No gap

Forces in eV/Ang:
  0 Pd    0.01783   -0.00651   -0.01091
  1 Pd    0.05038    0.04461    0.00748
  2 Au    0.02555   -0.01236   -0.01027
  3 Pd   -0.00190    0.01752    0.00132
  4 Pd   -0.02227   -0.02119   -0.03330
  5 Pd    0.01442   -0.01757    0.01338
  6 Au   -0.01113    0.03330    0.05364
  7 Pd    0.01410    0.00391    0.05874
  8 Pd    0.00235    0.02755   -0.03807
  9 Pd   -0.02335    0.00541    0.03756
 10 Pd   -0.06205   -0.00437   -0.02100
 11 Pd   -0.01611    0.00213   -0.02842
 12 Pd    0.03353    0.00955    0.03834
 13 Pd    0.02201   -0.02931   -0.00336
 14 Pd    0.04407   -0.03547   -0.00322
 15 Pd    0.01524   -0.00397    0.00502
 16 Pd   -0.00951   -0.00841    0.00140
 17 Pd   -0.00116   -0.03258   -0.05190
 18 Pd    0.02124    0.01063   -0.04667
 19 Pd    0.00653    0.01135   -0.01175
 20 Pd    0.00894   -0.02642    0.04559
 21 Pd    0.01882    0.01072    0.00017
 22 Au   -0.04297   -0.02216    0.00520
 23 Pd   -0.01429    0.00003   -0.01833
 24 Au   -0.03414    0.02785    0.00223
 25 Pd    0.00458    0.01093    0.04324
 26 Pd   -0.00278   -0.01892    0.01362
 27 Au    0.02819   -0.02229   -0.02295
 28 Pd   -0.01796   -0.03044   -0.01228
 29 Pd   -0.03634    0.03919   -0.02986
 30 Pd    0.01251    0.00968   -0.06109
 31 Pd    0.00069   -0.04841    0.02882
 32 Pd    0.00190   -0.01043    0.02434
 33 Au    0.02755    0.01852   -0.02272
 34 Pd    0.00639    0.02015   -0.02217
 35 Au   -0.03788    0.00720    0.03492
 36 Pd    0.01065    0.02005   -0.01871
 37 Pd   -0.00143    0.01491   -0.00384
 38 Au   -0.05784    0.00593    0.05258

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.367081    0.063120   10.175107    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100058    2.168644   10.152376    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.609603    4.019014   10.778137    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808066    1.814647   10.904124    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.233075    3.634213   11.650080    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465199    1.480958   11.644841    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.970887    3.297157   12.546082    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150677    1.101593   12.582035    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720700    2.921433   13.360508    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903713    0.725580   13.385334    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392395    2.569087   14.154371    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588880    0.387101   14.164796    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064287    2.180054   15.011191    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267051    0.002852   14.995651    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767315    1.845923   15.798415    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575335    4.015721   15.782509    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510450    1.475255   16.596019    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308731    3.635286   16.580386    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.221490    1.129058   17.482991    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990575    3.278907   17.491727    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894959    0.747740   18.269664    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694396    2.903987   18.231197    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.523365    0.414930   19.190881    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.389671    2.594400   19.007801    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880833    4.375155    9.957530    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678892    6.612488   10.108097    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.335193    6.263346   10.888643    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.996491    5.845022   11.628263    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769925    5.513732   12.553860    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492117    5.112766   13.326156    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178664    4.764035   14.161174    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.632224    6.596543   14.991114    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875712    4.397408   14.996188    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.377604    6.231000   15.802645    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.114831    5.844897   16.592227    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.803890    5.489398   17.586175    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.499689    5.087187   18.256297    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.145181    4.733579   18.967711    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.913780    6.984175   19.055908    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974160    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961002   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968727   140     0.2126

  Lengths:   8.974160   7.508321  29.968727
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:52:57  -112.783957  -2.92
iter:   2 06:53:51  -113.391000  -3.24  -2.87
iter:   3 06:54:46  -112.742233  -3.62  -2.30
iter:   4 06:55:39  -112.740262  -4.56  -3.29
iter:   5 06:56:32  -112.738867c -4.93  -3.40
iter:   6 06:57:26  -112.738367c -5.20  -3.48
iter:   7 06:58:19  -112.738087c -5.24  -3.60
iter:   8 06:59:13  -112.738209c -5.56  -3.76
iter:   9 07:00:07  -112.738536c -5.79  -3.83
iter:  10 07:01:01  -112.738042c -5.99  -3.76
iter:  11 07:01:53  -112.737833c -6.18  -4.02c
iter:  12 07:02:47  -112.737869c -6.40  -4.13c
iter:  13 07:03:41  -112.737775c -6.81  -4.26c
iter:  14 07:04:35  -112.737756c -6.90  -4.37c
iter:  15 07:05:30  -112.737717c -6.87  -4.47c
iter:  16 07:06:23  -112.737715c -7.34  -4.48c
iter:  17 07:07:17  -112.737701c -7.65c -4.61c

Converged after 17 iterations.

Dipole moment: (2.317018, -1.862054, 0.187121) |e|*Ang

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

Kinetic:       -197.930567
Potential:      +30.179541
External:        +0.000000
XC:             +58.838995
Entropy (-ST):   -2.142502
Local:           -2.754418
--------------------------
Free energy:   -113.808951
Extrapolated:  -112.737701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44362    1.42746
  0   291     -0.41543    1.30575
  0   292     -0.38552    1.16480
  0   293     -0.37173    1.09702

  1   290     -0.41778    1.31634
  1   291     -0.37642    1.12021
  1   292     -0.35247    1.00102
  1   293     -0.31308    0.80658


Fermi level: -0.35226

No gap

Forces in eV/Ang:
  0 Pd    0.01221    0.00899   -0.01011
  1 Pd    0.02789    0.02444    0.02495
  2 Au   -0.00287   -0.00913    0.00146
  3 Pd   -0.00539    0.01802    0.02326
  4 Pd    0.00158   -0.02152   -0.00868
  5 Pd    0.01647   -0.03124    0.01672
  6 Au   -0.00724   -0.03158    0.02792
  7 Pd    0.02249    0.01641    0.00783
  8 Pd   -0.01695    0.01265   -0.02367
  9 Pd   -0.02258    0.01918    0.01395
 10 Pd   -0.02430    0.00253   -0.00950
 11 Pd    0.00021   -0.00559   -0.03582
 12 Pd    0.01962    0.00055    0.01521
 13 Pd    0.01286   -0.00424   -0.00509
 14 Pd    0.02864   -0.01196    0.00531
 15 Pd    0.01151   -0.00008    0.00514
 16 Pd    0.00692   -0.00373   -0.00027
 17 Pd   -0.00330    0.00057   -0.02905
 18 Pd   -0.01041   -0.00852   -0.01088
 19 Pd    0.00694    0.00157   -0.01503
 20 Pd   -0.00509   -0.00937    0.02110
 21 Pd    0.00823    0.00983   -0.00260
 22 Au   -0.01303   -0.01142   -0.01091
 23 Pd   -0.00888   -0.01248   -0.02426
 24 Au   -0.00238    0.02334    0.02072
 25 Pd   -0.00104    0.01634    0.04086
 26 Pd    0.00758   -0.00630    0.01401
 27 Au    0.01142    0.02105   -0.01397
 28 Pd    0.00572   -0.01155   -0.00557
 29 Pd   -0.01906    0.02295   -0.01062
 30 Pd   -0.02706    0.00322   -0.02386
 31 Pd    0.00967   -0.03035    0.02012
 32 Pd    0.01292   -0.02131    0.02751
 33 Au    0.02273   -0.01932   -0.03072
 34 Pd   -0.00817    0.01192   -0.00223
 35 Au   -0.03911    0.01174    0.01305
 36 Pd   -0.00232    0.00976   -0.02740
 37 Pd    0.00167    0.00658   -0.00881
 38 Au   -0.03560    0.00790    0.01757

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.905    14.904   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     82.365    82.365   1.3% ||
Hamiltonian:                                12.605     0.066   0.0% |
 Atomic:                                     1.871     1.007   0.0% |
  XC Correction:                             0.864     0.864   0.0% |
 Calculate atomic Hamiltonians:              6.629     6.629   0.1% |
 Communicate:                                0.188     0.188   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 3.801     3.801   0.1% |
LCAO initialization:                        61.991     0.413   0.0% |
 LCAO eigensolver:                           5.430     0.001   0.0% |
  Calculate projections:                     0.050     0.050   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.442     0.442   0.0% |
  Orbital Layouts:                           0.296     0.296   0.0% |
  Potential matrix:                          4.572     4.572   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              54.693    54.693   0.8% |
 Set positions (LCAO WFS):                   1.456     0.334   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.714     0.714   0.0% |
  ST tci:                                    0.315     0.315   0.0% |
  mktci:                                     0.090     0.090   0.0% |
PWDescriptor:                                0.489     0.489   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                6344.578   273.218   4.2% |-|
 Davidson:                                5343.528  1117.070  17.1% |------|
  Apply H:                                 450.955   442.053   6.7% |--|
   HMM T:                                    8.902     8.902   0.1% |
  Subspace diag:                           892.336     0.033   0.0% |
   calc_h_matrix:                          621.875   161.713   2.5% ||
    Apply H:                               460.162   451.171   6.9% |--|
     HMM T:                                  8.991     8.991   0.1% |
   diagonalize:                             18.903    18.903   0.3% |
   rotate_psi:                             251.525   251.525   3.8% |-|
  calc. matrices:                         1972.943  1045.838  16.0% |-----|
   Apply H:                                927.104   909.114  13.9% |-----|
    HMM T:                                  17.991    17.991   0.3% |
  diagonalize:                             407.045   407.045   6.2% |-|
  rotate_psi:                              503.179   503.179   7.7% |--|
 Density:                                  420.889     0.006   0.0% |
  Atomic density matrices:                   1.550     1.550   0.0% |
  Mix:                                     162.372   162.372   2.5% ||
  Multipole moments:                         0.112     0.112   0.0% |
  Pseudo density:                          256.850   256.844   3.9% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              287.065     1.473   0.0% |
  Atomic:                                   51.144    31.906   0.5% |
   XC Correction:                           19.238    19.238   0.3% |
  Calculate atomic Hamiltonians:           145.154   145.154   2.2% ||
  Communicate:                               1.769     1.769   0.0% |
  Poisson:                                   0.989     0.989   0.0% |
  XC 3D grid:                               86.536    86.536   1.3% ||
 Orthonormalize:                            19.876     0.002   0.0% |
  calc_s_matrix:                             3.367     3.367   0.1% |
  inverse-cholesky:                          0.346     0.346   0.0% |
  projections:                              10.806    10.806   0.2% |
  rotate_psi_s:                              5.356     5.356   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.389    32.389   0.5% |
-------------------------------------------------------------------
Total:                                              6549.349 100.0%

Memory usage: 920.70 MiB
Date: Mon Mar 27 07:07:34 2023
