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

User:   lacmarco@node502.cluster
Date:   Mon Mar 27 05:08:21 2023
Arch:   x86_64
Pid:    30136
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 173.99 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Au                          
             Pd     Pd      Pd     Au          
              Pd      Au     Pd                
        Au             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Au          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                APd    Au       Pd             
           Pd                                  
                          Au                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 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 Au     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 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    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:10:30  -145.755121
iter:   2 05:11:21  -136.314286  -1.26  -1.20
iter:   3 05:12:14  -130.241815  -1.66  -1.26
iter:   4 05:13:06  -129.934359  -0.67  -1.30
iter:   5 05:13:57  -121.416540  -1.26  -1.51
iter:   6 05:14:46  -116.143113  -1.90  -1.68
iter:   7 05:15:37  -113.948124  -2.28  -1.82
iter:   8 05:16:26  -112.798791  -2.11  -1.90
iter:   9 05:17:15  -112.575380  -2.64  -2.01
iter:  10 05:18:05  -112.487353  -2.68  -2.08
iter:  11 05:18:54  -112.314929c -3.27  -2.15
iter:  12 05:19:46  -111.998280  -2.68  -2.20
iter:  13 05:20:34  -111.979939  -3.15  -2.44
iter:  14 05:21:23  -111.957454c -3.84  -2.59
iter:  15 05:22:13  -111.949227c -3.65  -2.72
iter:  16 05:23:02  -111.950929c -4.04  -2.90
iter:  17 05:23:52  -111.950009c -4.50  -2.99
iter:  18 05:24:41  -111.941859c -4.73  -3.04
iter:  19 05:25:30  -111.940298c -4.95  -3.27
iter:  20 05:26:20  -111.940756c -5.30  -3.44
iter:  21 05:27:10  -111.940457c -5.80  -3.51
iter:  22 05:28:00  -111.940247c -5.76  -3.60
iter:  23 05:28:50  -111.943701c -5.43  -3.71
iter:  24 05:29:40  -111.940048c -5.77  -3.35
iter:  25 05:30:30  -111.939781c -6.29  -3.86
iter:  26 05:31:18  -111.939901c -6.77  -3.92
iter:  27 05:32:08  -111.939773c -6.53  -3.99
iter:  28 05:32:57  -111.939785c -6.62  -4.13c
iter:  29 05:33:46  -111.939830c -7.00  -4.25c
iter:  30 05:34:36  -111.939827c -7.16  -4.16c
iter:  31 05:35:27  -111.939808c -7.40c -4.29c

Converged after 31 iterations.

Dipole moment: (-0.624079, -0.036679, -0.014917) |e|*Ang

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

Kinetic:       -184.050019
Potential:      +21.817452
External:        +0.000000
XC:             +53.932406
Entropy (-ST):   -2.121634
Local:           -2.578830
--------------------------
Free energy:   -113.000625
Extrapolated:  -111.939808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43421    1.46663
  0   288     -0.41584    1.39176
  0   289     -0.37628    1.21281
  0   290     -0.36055    1.13659

  1   287     -0.40770    1.35677
  1   288     -0.37827    1.22229
  1   289     -0.36813    1.17356
  1   290     -0.32585    0.96397


Fermi level: -0.33306

No gap

Forces in eV/Ang:
  0 Pd    0.09597   -0.01915    0.36615
  1 Au    0.11913    0.08905   -0.23652
  2 Au    0.23673   -0.16342   -0.51840
  3 Pd    0.10443   -0.07561    0.08390
  4 Pd   -0.06032    0.20877   -0.16423
  5 Pd   -0.17950   -0.10192   -0.19058
  6 Pd   -0.03445    0.14108    0.10902
  7 Au   -0.24816    0.13533    0.03060
  8 Pd    0.05875   -0.29339    0.24228
  9 Pd    0.29490    0.13822    0.09504
 10 Pd   -0.06941    0.05452    0.19342
 11 Pd    0.04766    0.04659   -0.09726
 12 Pd    0.03619    0.06913    0.11145
 13 Pd   -0.19594    0.03066    0.21503
 14 Pd   -0.06499    0.23429   -0.26082
 15 Pd   -0.09680   -0.32707   -0.29045
 16 Pd    0.15020    0.13676   -0.09066
 17 Pd    0.25531   -0.31868   -0.06763
 18 Pd    0.01460    0.34119    0.01277
 19 Pd   -0.09320   -0.03336    0.14756
 20 Au   -0.09285    0.56082    0.50644
 21 Pd    0.02879   -0.19039   -0.01786
 22 Pd    0.12325    0.16844    0.07807
 23 Pd    0.03783    0.01977   -0.23752
 24 Pd   -0.15454   -0.00681    0.02551
 25 Pd    0.14311   -0.07469   -0.14340
 26 Pd    0.06151    0.19589    0.04050
 27 Pd   -0.42100   -0.17694   -0.25797
 28 Au   -0.11728   -0.07760    0.22381
 29 Pd    0.21472   -0.03854    0.10867
 30 Pd    0.13228   -0.03514   -0.06017
 31 Pd   -0.14065    0.12040   -0.31195
 32 Pd   -0.13395   -0.15362   -0.08924
 33 Au    0.30260   -0.01129   -0.40869
 34 Pd    0.07157   -0.11555   -0.10262
 35 Au   -0.17135   -0.18175    0.49252
 36 Au    0.08518   -0.27237    0.75134
 37 Pd   -0.09923   -0.09691   -0.30702
 38 Au   -0.24067    0.06863   -0.02358

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289244   -0.001915   10.105629    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.086392    2.207116   10.045362    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.611072    4.013712   10.836399    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803010    1.824281   10.896629    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273616    3.684563   11.691041    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466865    1.455282   11.688406    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968451    3.311425   12.537591    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.152247    1.112639   12.529750    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695858    2.901610   13.370142    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.924641    0.746559   13.355418    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375290    2.570032   14.184481    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592165    0.371027   14.155414    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078099    2.205125   14.995509    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260053    0.003066   15.005867    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786068    1.855272   15.777508    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577719    3.997347   15.774544    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499835    1.479150   16.613748    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305178    3.631817   16.616051    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178524    1.133225   17.443316    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962576    3.293981   17.456795    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.885866    0.788819   18.311909    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692862    2.911910   18.259478    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.599724    0.383212   19.088296    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386014    2.566557   19.056737    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853857    4.395742   10.071565    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678455    6.587166   10.054673    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.388383    6.247855   10.892289    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032379    5.844203   11.681667    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.754999    5.487768   12.549070    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506287    5.125306   13.356781    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190291    4.759278   14.159123    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.650079    6.606674   14.953169    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.855916    4.381061   14.975440    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.412492    6.227136   15.762720    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.081637    5.850342   16.612553    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.749593    5.477353   17.491291    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.493333    5.101923   18.336398    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.167140    4.753101   19.049787    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.947828    6.967866   19.078132    ( 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 05:36:40  -114.403485  -1.49
iter:   2 05:37:30  -114.564697  -2.19  -2.06
iter:   3 05:38:25  -114.339008c -2.37  -1.99
iter:   4 05:39:19  -112.887976  -2.65  -2.03
iter:   5 05:40:12  -112.308226  -3.10  -2.25
iter:   6 05:41:04  -112.229750  -3.24  -2.57
iter:   7 05:41:56  -112.203180c -3.48  -2.72
iter:   8 05:42:49  -112.198499c -3.88  -2.87
iter:   9 05:43:41  -112.212426c -4.34  -2.94
iter:  10 05:44:34  -112.189580c -4.65  -2.89
iter:  11 05:45:27  -112.187192c -4.54  -3.07
iter:  12 05:46:22  -112.187783c -4.81  -3.21
iter:  13 05:47:15  -112.187804c -5.09  -3.31
iter:  14 05:48:08  -112.187277c -5.31  -3.45
iter:  15 05:49:00  -112.189137c -5.32  -3.60
iter:  16 05:49:53  -112.186876c -5.43  -3.47
iter:  17 05:50:46  -112.186463c -5.85  -3.70
iter:  18 05:51:38  -112.186187c -6.06  -3.91
iter:  19 05:52:32  -112.186159c -6.26  -4.00
iter:  20 05:53:25  -112.185986c -6.69  -4.07c
iter:  21 05:54:19  -112.186038c -6.92  -4.16c
iter:  22 05:55:12  -112.185995c -6.89  -4.19c
iter:  23 05:56:05  -112.186034c -6.87  -4.17c
iter:  24 05:56:59  -112.186047c -7.10  -4.42c
iter:  25 05:57:52  -112.186092c -7.40  -4.58c
iter:  26 05:58:44  -112.186073c -7.39  -4.65c
iter:  27 05:59:37  -112.186110c -7.72c -4.81c

Converged after 27 iterations.

Dipole moment: (-0.261435, 0.871941, -0.122597) |e|*Ang

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

Kinetic:       -198.264746
Potential:      +34.382665
External:        +0.000000
XC:             +55.323927
Entropy (-ST):   -2.122753
Local:           -2.566578
--------------------------
Free energy:   -113.247486
Extrapolated:  -112.186110

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44169    1.45079
  0   288     -0.42366    1.37613
  0   289     -0.39135    1.22981
  0   290     -0.37538    1.15292

  1   287     -0.42080    1.36379
  1   288     -0.38364    1.19298
  1   289     -0.37544    1.15324
  1   290     -0.34151    0.98482


Fermi level: -0.34455

No gap

Forces in eV/Ang:
  0 Pd    0.10754   -0.00928    0.23972
  1 Au    0.09357    0.01570   -0.03553
  2 Au    0.02246   -0.01441   -0.18199
  3 Pd    0.00041    0.04113    0.06026
  4 Pd   -0.05143    0.01064   -0.12457
  5 Pd   -0.06325    0.02590   -0.10873
  6 Pd   -0.06402   -0.04801   -0.03698
  7 Au   -0.03054    0.03938    0.07251
  8 Pd    0.10875    0.01738   -0.14825
  9 Pd   -0.05636   -0.01640   -0.05779
 10 Pd    0.04730    0.02440   -0.04273
 11 Pd    0.12923    0.02095   -0.08311
 12 Pd    0.00046   -0.03570   -0.05164
 13 Pd   -0.08865    0.00583    0.02994
 14 Pd   -0.07759   -0.04612    0.09865
 15 Pd   -0.01092    0.14923    0.10290
 16 Pd   -0.00296   -0.00244   -0.00511
 17 Pd   -0.00887    0.06338   -0.08227
 18 Pd    0.11256   -0.05159    0.10035
 19 Pd    0.02256    0.02918    0.10510
 20 Au    0.01210   -0.11598    0.17142
 21 Pd    0.05585   -0.06479   -0.06720
 22 Pd   -0.06485   -0.00185   -0.08450
 23 Pd    0.03867   -0.04959   -0.08900
 24 Pd   -0.01851    0.01007    0.10010
 25 Pd    0.04524   -0.02316    0.07952
 26 Pd   -0.07075    0.05950   -0.01400
 27 Pd   -0.14583   -0.06929   -0.12453
 28 Au    0.05806   -0.01300   -0.12254
 29 Pd   -0.01592   -0.09502   -0.14033
 30 Pd    0.08627   -0.06869   -0.10033
 31 Pd    0.00901    0.03603    0.19161
 32 Pd   -0.02241    0.01777    0.09827
 33 Au   -0.15190    0.02133    0.24674
 34 Pd    0.08174   -0.01877   -0.02679
 35 Au    0.16441    0.02279    0.16100
 36 Au   -0.06740    0.10558    0.07182
 37 Pd   -0.01370   -0.04058   -0.20233
 38 Au   -0.16605    0.06496   -0.03411

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.302366   -0.003257   10.137808    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.098495    2.210476   10.037087    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.617980    4.009058   10.807345    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805062    1.827140   10.904561    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267063    3.689694   11.674820    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456780    1.456037   11.673340    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961075    3.309104   12.535811    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.144271    1.119371   12.537941    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708391    2.897789   13.359258    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.924404    0.747498   13.351186    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378915    2.573640   14.183721    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606632    0.374120   14.144829    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078843    2.202711   14.992238    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.246990    0.004267   15.013143    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776682    1.854943   15.782835    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574712    4.006704   15.779747    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502414    1.481526   16.611469    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309159    3.632333   16.606124    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190606    1.134379   17.454084    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.963148    3.296399   17.470654    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.885349    0.787445   18.339624    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699272    2.901454   18.252088    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595295    0.386259   19.080937    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.390797    2.561738   19.042837    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.848944    4.396666   10.082552    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685951    6.583301   10.060253    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382147    6.257861   10.891600    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008990    5.833534   11.663647    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.758831    5.484912   12.540526    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508748    5.114601   13.344157    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.201882    4.751400   14.147446    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.648318    6.612767   14.967260    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850990    4.379970   14.984028    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.402385    6.229156   15.780730    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.091585    5.846151   16.607770    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.763536    5.476247   17.517646    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.487904    5.107755   18.358382    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.163795    4.746982   19.022667    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.925788    6.975997   19.074101    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:00:56  -113.046581  -2.17
iter:   2 06:01:49  -112.951244  -2.37  -2.23
iter:   3 06:02:41  -112.327138  -3.16  -2.34
iter:   4 06:03:34  -112.313927  -3.76  -2.71
iter:   5 06:04:27  -112.269656c -4.02  -2.76
iter:   6 06:05:20  -112.260783c -4.39  -2.99
iter:   7 06:06:13  -112.257084c -4.35  -3.14
iter:   8 06:07:06  -112.257141c -4.81  -3.32
iter:   9 06:07:58  -112.256472c -5.19  -3.42
iter:  10 06:08:52  -112.256957c -5.20  -3.55
iter:  11 06:09:45  -112.257280c -5.64  -3.66
iter:  12 06:10:38  -112.256808c -5.60  -3.56
iter:  13 06:11:31  -112.256397c -5.90  -3.77
iter:  14 06:12:24  -112.256219c -5.95  -3.96
iter:  15 06:13:17  -112.256074c -6.24  -4.14c
iter:  16 06:14:12  -112.256034c -6.56  -4.22c
iter:  17 06:15:05  -112.256093c -6.70  -4.28c
iter:  18 06:15:58  -112.256052c -7.00  -4.25c
iter:  19 06:16:51  -112.256086c -7.25  -4.29c
iter:  20 06:17:44  -112.256116c -7.34  -4.46c
iter:  21 06:18:36  -112.256133c -7.29  -4.55c
iter:  22 06:19:29  -112.256144c -7.54c -4.65c

Converged after 22 iterations.

Dipole moment: (-0.990814, 0.655217, -0.096256) |e|*Ang

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

Kinetic:       -199.698767
Potential:      +35.511042
External:        +0.000000
XC:             +55.552806
Entropy (-ST):   -2.115003
Local:           -2.563724
--------------------------
Free energy:   -113.313645
Extrapolated:  -112.256144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44562    1.43911
  0   288     -0.43028    1.37518
  0   289     -0.39728    1.22550
  0   290     -0.38559    1.16934

  1   287     -0.42872    1.36843
  1   288     -0.38910    1.18631
  1   289     -0.38110    1.14746
  1   290     -0.34820    0.98401


Fermi level: -0.35139

No gap

Forces in eV/Ang:
  0 Pd    0.09620    0.00504    0.11239
  1 Au    0.04710   -0.03240    0.00805
  2 Au   -0.01265    0.00399   -0.13528
  3 Pd   -0.03034    0.05656   -0.00290
  4 Pd   -0.03559   -0.06918   -0.11436
  5 Pd    0.02125    0.04021   -0.07862
  6 Pd    0.00151   -0.03321   -0.01188
  7 Au   -0.01278   -0.00740    0.05615
  8 Pd    0.02532    0.07477   -0.04433
  9 Pd   -0.05419   -0.03248    0.04067
 10 Pd    0.00954    0.03975   -0.04323
 11 Pd   -0.00706   -0.02919    0.05325
 12 Pd    0.00918   -0.04969   -0.00103
 13 Pd    0.03635   -0.03170   -0.03665
 14 Pd   -0.00596   -0.05876    0.04437
 15 Pd   -0.00635    0.09286    0.04641
 16 Pd   -0.02543   -0.02609   -0.04119
 17 Pd   -0.04133    0.06915   -0.08177
 18 Pd    0.08074   -0.06281    0.05049
 19 Pd    0.06608   -0.00954    0.05797
 20 Au   -0.00886   -0.06348    0.12624
 21 Pd    0.03026   -0.01317   -0.03471
 22 Pd   -0.05960   -0.02420   -0.04297
 23 Pd    0.01696    0.01547   -0.05073
 24 Pd    0.02158    0.00079    0.04402
 25 Pd    0.00868    0.02354    0.05093
 26 Pd   -0.07397    0.00621   -0.03869
 27 Pd   -0.01382   -0.01926   -0.03422
 28 Au    0.00384    0.01418    0.01726
 29 Pd   -0.01032    0.01598   -0.02430
 30 Pd   -0.04703    0.02943   -0.02176
 31 Pd   -0.00878   -0.02562    0.08730
 32 Pd    0.07276    0.02805    0.03273
 33 Au   -0.05203   -0.00889    0.02671
 34 Pd    0.05365    0.01647   -0.03564
 35 Au    0.04181    0.03143    0.11323
 36 Au   -0.02900    0.04231    0.05162
 37 Pd   -0.01458   -0.01656   -0.09819
 38 Au   -0.09213    0.01441   -0.01464

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.324088   -0.003191   10.172717    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.112183    2.207609   10.032379    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.621420    4.005963   10.768152    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802203    1.836467   10.908159    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258075    3.683004   11.648162    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454175    1.461603   11.652577    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958054    3.304524   12.534498    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.136183    1.122388   12.550524    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718020    2.904885   13.350768    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919070    0.744264   13.357229    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381034    2.582088   14.178750    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611660    0.371165   14.148161    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081039    2.194586   14.992125    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.245470   -0.000015   15.012599    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771318    1.848120   15.788959    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571378    4.021420   15.785802    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501093    1.479859   16.602873    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307064    3.639904   16.588301    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208471    1.128744   17.466542    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972916    3.295403   17.487110    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.882620    0.783324   18.376701    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706973    2.893028   18.243421    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585433    0.385533   19.072087    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395831    2.562600   19.026465    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.848689    4.397071   10.094204    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691947    6.584715   10.068923    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368540    6.265057   10.885578    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.992721    5.824203   11.648100    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.759543    5.485173   12.542652    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510580    5.112576   13.336639    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.200355    4.752676   14.138705    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.644555    6.612422   14.983092    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.859223    4.382248   14.991570    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.393671    6.228372   15.787167    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.104931    5.845815   16.598958    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.773644    5.478733   17.551932    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.482137    5.113605   18.384112    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.158974    4.740796   18.992704    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.899555    6.982280   19.069902    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:20:47  -112.912209  -2.16
iter:   2 06:21:40  -114.191027  -2.34  -2.29
iter:   3 06:22:32  -113.023981  -2.68  -2.14
iter:   4 06:23:26  -112.335175  -3.39  -2.31
iter:   5 06:24:20  -112.315006  -3.95  -2.93
iter:   6 06:25:15  -112.304280c -4.24  -2.97
iter:   7 06:26:10  -112.302625c -4.47  -3.13
iter:   8 06:27:04  -112.301011c -4.81  -3.24
iter:   9 06:28:00  -112.300408c -5.09  -3.34
iter:  10 06:28:54  -112.300914c -5.03  -3.48
iter:  11 06:29:50  -112.300292c -5.50  -3.60
iter:  12 06:30:45  -112.300026c -5.82  -3.64
iter:  13 06:31:40  -112.299766c -5.79  -3.79
iter:  14 06:32:34  -112.299700c -6.11  -3.95
iter:  15 06:33:29  -112.299528c -6.21  -4.08c
iter:  16 06:34:24  -112.299502c -6.53  -4.17c
iter:  17 06:35:19  -112.299460c -6.73  -4.28c
iter:  18 06:36:14  -112.299552c -6.96  -4.33c
iter:  19 06:37:08  -112.299508c -7.06  -4.22c
iter:  20 06:38:02  -112.299546c -7.33  -4.48c
iter:  21 06:38:55  -112.299549c -7.58c -4.62c

Converged after 21 iterations.

Dipole moment: (-1.148919, 0.530171, -0.079895) |e|*Ang

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

Kinetic:       -200.679788
Potential:      +36.226505
External:        +0.000000
XC:             +55.751255
Entropy (-ST):   -2.103175
Local:           -2.545934
--------------------------
Free energy:   -113.351137
Extrapolated:  -112.299549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45107    1.42607
  0   288     -0.43974    1.37862
  0   289     -0.40378    1.21523
  0   290     -0.39616    1.17865

  1   287     -0.43793    1.37083
  1   288     -0.39695    1.18246
  1   289     -0.39032    1.15023
  1   290     -0.35419    0.97072


Fermi level: -0.36005

No gap

Forces in eV/Ang:
  0 Pd    0.04642    0.00151   -0.03266
  1 Au    0.00162   -0.03258    0.03233
  2 Au   -0.02987    0.02632   -0.04250
  3 Pd   -0.00442    0.02245   -0.00410
  4 Pd   -0.00291   -0.05254   -0.06704
  5 Pd    0.00582    0.00280    0.00032
  6 Pd   -0.00375    0.00347    0.03214
  7 Au    0.01854    0.00193    0.03629
  8 Pd   -0.01039    0.01784   -0.00020
  9 Pd    0.00153    0.00223    0.04337
 10 Pd   -0.02652    0.00600   -0.03912
 11 Pd   -0.04239    0.01905   -0.02521
 12 Pd    0.00553    0.02594    0.04568
 13 Pd    0.04492   -0.00673   -0.03745
 14 Pd    0.02155   -0.02178    0.01991
 15 Pd    0.00173    0.00102    0.02753
 16 Pd    0.02410   -0.01525   -0.03129
 17 Pd   -0.00473   -0.00628   -0.02938
 18 Pd   -0.00947    0.00848   -0.00181
 19 Pd    0.04358   -0.02371   -0.01579
 20 Au    0.00191   -0.00391    0.06190
 21 Pd    0.00592    0.01170   -0.00128
 22 Pd   -0.02133   -0.02515   -0.02770
 23 Pd    0.00005    0.00988   -0.04825
 24 Pd    0.03331   -0.00091    0.00206
 25 Pd   -0.00424    0.03631    0.03914
 26 Pd   -0.01065    0.00047   -0.01304
 27 Pd   -0.00347    0.00020    0.03703
 28 Au   -0.00382   -0.00432    0.02035
 29 Pd   -0.01722    0.03117   -0.03552
 30 Pd   -0.01500    0.00483   -0.02415
 31 Pd    0.00192   -0.03203    0.05149
 32 Pd    0.02741   -0.02774    0.01697
 33 Au   -0.00399   -0.00049    0.00181
 34 Pd    0.01396    0.01772   -0.02329
 35 Au   -0.05134    0.00959    0.07552
 36 Au   -0.00367    0.00221    0.01741
 37 Pd    0.00104    0.00520   -0.02147
 38 Au   -0.02931   -0.01013    0.00931

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.337027   -0.003185   10.181070    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.117271    2.203218   10.034184    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.619470    4.007920   10.749113    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801388    1.841830   10.909614    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254703    3.675503   11.630874    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452755    1.463198   11.645668    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955824    3.303815   12.538358    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.135430    1.124412   12.559316    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720592    2.907950   13.347645    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918413    0.744136   13.363868    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378403    2.585337   14.172584    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609210    0.373514   14.143987    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082411    2.195963   14.997847    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.249049   -0.001662   15.008777    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771606    1.843949   15.793380    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570328    4.025729   15.791164    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504535    1.477960   16.596375    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306831    3.640442   16.578969    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212891    1.129189   17.470584    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980844    3.292327   17.490785    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.882078    0.782388   18.397640    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710398    2.891022   18.240275    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579941    0.382662   19.065517    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.397668    2.563465   19.014198    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.852183    4.397159   10.098625    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693933    6.589223   10.076644    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.363303    6.268347   10.882457    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.984885    5.820458   11.646737    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.759578    5.484170   12.544928    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.509309    5.114738   13.328645    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199781    4.752476   14.131867    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.643552    6.609084   14.995015    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.863857    4.378739   14.996579    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.390177    6.228395   15.790818    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.111224    5.847371   16.593113    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.770801    5.480183   17.573850    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.479719    5.115672   18.396128    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157452    4.739141   18.979046    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.886472    6.983545   19.069614    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:40:15  -112.396687  -2.76
iter:   2 06:41:09  -112.731694  -3.15  -2.73
iter:   3 06:42:03  -112.420175  -3.43  -2.42
iter:   4 06:42:56  -112.315669  -4.17  -2.71
iter:   5 06:43:49  -112.314123c -4.71  -3.32
iter:   6 06:44:42  -112.312551c -4.90  -3.36
iter:   7 06:45:35  -112.312127c -5.10  -3.51
iter:   8 06:46:27  -112.311990c -5.48  -3.64
iter:   9 06:47:20  -112.312023c -5.63  -3.80
iter:  10 06:48:12  -112.312108c -5.89  -3.89
iter:  11 06:49:05  -112.311970c -6.22  -3.97
iter:  12 06:49:58  -112.311974c -6.39  -3.97
iter:  13 06:50:51  -112.311868c -6.45  -4.14c
iter:  14 06:51:43  -112.311800c -6.68  -4.29c
iter:  15 06:52:37  -112.311754c -6.95  -4.40c
iter:  16 06:53:31  -112.311735c -7.17  -4.44c
iter:  17 06:54:26  -112.311766c -7.43c -4.48c

Converged after 17 iterations.

Dipole moment: (-0.879082, 0.589968, -0.085217) |e|*Ang

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

Kinetic:       -200.933907
Potential:      +36.395996
External:        +0.000000
XC:             +55.811304
Entropy (-ST):   -2.097535
Local:           -2.536391
--------------------------
Free energy:   -113.360533
Extrapolated:  -112.311766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45316    1.42157
  0   288     -0.44304    1.37912
  0   289     -0.40705    1.21562
  0   290     -0.39921    1.17795

  1   287     -0.44030    1.36730
  1   288     -0.39936    1.17867
  1   289     -0.39345    1.14992
  1   290     -0.35692    0.96845


Fermi level: -0.36324

No gap

Forces in eV/Ang:
  0 Pd    0.00157   -0.00242   -0.04531
  1 Au   -0.00241   -0.00922    0.02810
  2 Au   -0.00586    0.01266    0.00625
  3 Pd    0.00665    0.00139    0.00323
  4 Pd   -0.00344   -0.01682   -0.02565
  5 Pd    0.01457   -0.00760    0.00956
  6 Pd    0.00506    0.00610    0.01821
  7 Au    0.01625   -0.00420    0.00337
  8 Pd   -0.02366    0.00977    0.01370
  9 Pd   -0.00341    0.01869    0.03270
 10 Pd   -0.02067    0.00511   -0.02154
 11 Pd   -0.02267    0.00789   -0.00096
 12 Pd    0.00333    0.00910    0.02405
 13 Pd    0.02027   -0.00058   -0.01625
 14 Pd    0.02850   -0.01631    0.00704
 15 Pd    0.00743   -0.02341    0.00338
 16 Pd    0.01269   -0.01369   -0.03220
 17 Pd    0.00400    0.00022   -0.00578
 18 Pd   -0.01361    0.00360   -0.01391
 19 Pd    0.00696   -0.01593   -0.02516
 20 Au   -0.01787    0.01372    0.01475
 21 Pd   -0.00148    0.00651    0.00816
 22 Pd    0.00957   -0.00542   -0.01612
 23 Pd   -0.01211    0.00113   -0.02202
 24 Pd    0.00534    0.00035   -0.00985
 25 Pd   -0.00391    0.02669    0.02349
 26 Pd    0.01572   -0.01028   -0.01146
 27 Pd    0.02539    0.01856    0.02160
 28 Au   -0.00406   -0.00438    0.02515
 29 Pd   -0.00105    0.01295   -0.00506
 30 Pd   -0.02478    0.01640   -0.00262
 31 Pd   -0.00119   -0.01576    0.01916
 32 Pd    0.01076   -0.01468    0.00266
 33 Au    0.01993   -0.01049   -0.03966
 34 Pd   -0.00872   -0.00128   -0.02183
 35 Au   -0.04389    0.00370    0.03063
 36 Au   -0.00529   -0.01101   -0.00774
 37 Pd    0.01086    0.00033    0.00132
 38 Au   -0.00949   -0.00148    0.01078

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.339867   -0.003534   10.177811    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.118240    2.201384   10.037969    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.618381    4.009869   10.746134    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802048    1.843143   10.910564    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253483    3.672115   11.624244    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454076    1.462691   11.645288    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955727    3.304115   12.541016    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.137356    1.124371   12.561568    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718625    2.909921   13.347841    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917393    0.746304   13.368642    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375679    2.586586   14.168495    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606684    0.375028   14.142675    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083027    2.197139   15.001453    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.251776   -0.001964   15.006154    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774830    1.840823   15.795730    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571096    4.024524   15.793258    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506617    1.475837   16.591315    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307107    3.641082   16.576323    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212487    1.129241   17.470044    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983183    3.290013   17.488692    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.879891    0.782941   18.403536    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711064    2.891270   18.240425    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579813    0.381391   19.061877    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.396639    2.563429   19.009061    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853422    4.397281   10.098657    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693931    6.593227   10.081413    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.364017    6.267816   10.880424    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.986205    5.821895   11.648711    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.759495    5.483412   12.547567    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508726    5.116179   13.325778    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197042    4.754086   14.129857    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.643397    6.606696   15.000692    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865871    4.376483   14.998367    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.391036    6.227226   15.788174    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.111562    5.847427   16.589340    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.765851    5.481122   17.581870    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.478220    5.115407   18.397013    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.158565    4.738752   18.976043    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.882367    6.983889   19.070753    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:55:46  -112.367182  -3.47
iter:   2 06:56:40  -113.297796  -3.16  -2.84
iter:   3 06:57:34  -112.317667  -3.53  -2.21
iter:   4 06:58:28  -112.316268  -4.57  -3.51
iter:   5 06:59:22  -112.315921c -5.47  -3.63
iter:   6 07:00:16  -112.315654c -5.72  -3.74
iter:   7 07:01:10  -112.315487c -5.74  -3.89
iter:   8 07:02:05  -112.315490c -6.21  -4.08c
iter:   9 07:03:00  -112.315453c -6.47  -4.19c
iter:  10 07:03:54  -112.315499c -6.53  -4.32c
iter:  11 07:04:47  -112.315464c -6.89  -4.43c
iter:  12 07:05:40  -112.315462c -7.24  -4.56c
iter:  13 07:06:35  -112.315449c -7.40c -4.62c

Converged after 13 iterations.

Dipole moment: (-0.685399, 0.616198, -0.089613) |e|*Ang

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

Kinetic:       -200.969689
Potential:      +36.429274
External:        +0.000000
XC:             +55.823301
Entropy (-ST):   -2.096618
Local:           -2.550027
--------------------------
Free energy:   -113.363758
Extrapolated:  -112.315449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45412    1.42169
  0   288     -0.44406    1.37949
  0   289     -0.40821    1.21670
  0   290     -0.39971    1.17584

  1   287     -0.44032    1.36336
  1   288     -0.40005    1.17750
  1   289     -0.39421    1.14907
  1   290     -0.35803    0.96933


Fermi level: -0.36417

No gap

Forces in eV/Ang:
  0 Pd    0.00189   -0.00276   -0.01527
  1 Au   -0.00044    0.00719    0.00793
  2 Au   -0.00173    0.00309    0.01453
  3 Pd    0.01349    0.00341    0.00536
  4 Pd    0.00111    0.00069   -0.01740
  5 Pd    0.00763    0.00097    0.00245
  6 Pd   -0.00493    0.01509    0.01305
  7 Au   -0.00131   -0.00205   -0.00406
  8 Pd   -0.00642    0.00544    0.00622
  9 Pd    0.00270    0.00430    0.02666
 10 Pd   -0.00097    0.00804   -0.01645
 11 Pd   -0.00735    0.00340   -0.01470
 12 Pd   -0.00201    0.00412    0.00940
 13 Pd    0.00783   -0.00228   -0.00188
 14 Pd    0.01164   -0.01150    0.01820
 15 Pd   -0.00090   -0.00481    0.00580
 16 Pd    0.01054   -0.00457   -0.01943
 17 Pd    0.00043   -0.00212   -0.00718
 18 Pd   -0.00958   -0.00374   -0.00115
 19 Pd    0.00174   -0.00869   -0.01110
 20 Au   -0.00830    0.00298    0.00341
 21 Pd   -0.00493   -0.00332    0.00747
 22 Pd   -0.00647   -0.00593   -0.01930
 23 Pd   -0.00584    0.00262   -0.01408
 24 Pd   -0.00043    0.00062    0.00057
 25 Pd    0.00279    0.00952    0.02180
 26 Pd    0.01038   -0.00181   -0.00570
 27 Pd    0.01500    0.00646    0.00784
 28 Au    0.00166   -0.00128    0.01470
 29 Pd   -0.00423    0.00462   -0.00672
 30 Pd   -0.00503   -0.00095   -0.01581
 31 Pd   -0.00069   -0.01419    0.02705
 32 Pd    0.00571   -0.00321    0.01594
 33 Au    0.00072   -0.00727   -0.01442
 34 Pd    0.00264   -0.00366   -0.01405
 35 Au   -0.01910   -0.00292    0.01018
 36 Au    0.00268   -0.00195   -0.01340
 37 Pd   -0.00205   -0.00533   -0.00316
 38 Au   -0.00716    0.00914    0.01420

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.342980   -0.003918   10.174239    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.119302    2.199373   10.042119    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.617186    4.012006   10.742868    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802772    1.844583   10.911606    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252145    3.668400   11.616976    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455523    1.462136   11.644872    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955621    3.304444   12.543930    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.139468    1.124327   12.564037    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716469    2.912081   13.348055    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916274    0.748681   13.373876    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372693    2.587956   14.164011    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603915    0.376687   14.141237    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083703    2.198427   15.005406    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254766   -0.002296   15.003278    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778364    1.837397   15.798306    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571937    4.023203   15.795553    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508899    1.473510   16.585769    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307410    3.641783   16.573422    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212045    1.129299   17.469453    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985747    3.287476   17.486398    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.877493    0.783547   18.409999    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711795    2.891542   18.240589    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579672    0.379997   19.057885    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395512    2.563388   19.003428    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854781    4.397415   10.098692    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693930    6.597617   10.086641    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.364799    6.267234   10.878195    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.987653    5.823470   11.650875    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.759405    5.482582   12.550460    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508087    5.117758   13.322635    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.194039    4.755852   14.127654    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.643227    6.604078   15.006915    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.868078    4.374011   15.000327    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.391978    6.225945   15.785275    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.111932    5.847488   16.585204    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.760425    5.482150   17.590663    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.476578    5.115118   18.397983    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159786    4.738325   18.972751    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.877867    6.984267   19.072000    ( 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 07:07:52  -112.323631  -3.41
iter:   2 07:08:45  -112.390402  -4.05  -3.29
iter:   3 07:09:38  -112.318511c -4.41  -2.76
iter:   4 07:10:31  -112.317675c -5.15  -3.54
iter:   5 07:11:23  -112.317349c -5.51  -3.64
iter:   6 07:12:16  -112.317330c -5.72  -3.75
iter:   7 07:13:08  -112.317280c -5.79  -3.87
iter:   8 07:14:00  -112.317254c -6.08  -4.09c
iter:   9 07:14:52  -112.317456c -6.35  -4.11c
iter:  10 07:15:44  -112.317204c -6.58  -4.01c
iter:  11 07:16:38  -112.317151c -6.81  -4.27c
iter:  12 07:17:30  -112.317120c -6.69  -4.31c
iter:  13 07:18:22  -112.317103c -7.10  -4.55c
iter:  14 07:19:14  -112.317106c -7.44c -4.71c

Converged after 14 iterations.

Dipole moment: (-0.477604, 0.643142, -0.093591) |e|*Ang

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

Kinetic:       -200.935806
Potential:      +36.402022
External:        +0.000000
XC:             +55.814474
Entropy (-ST):   -2.095631
Local:           -2.549980
--------------------------
Free energy:   -113.364922
Extrapolated:  -112.317106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45461    1.42233
  0   288     -0.44445    1.37969
  0   289     -0.40888    1.21828
  0   290     -0.39933    1.17239

  1   287     -0.43975    1.35941
  1   288     -0.40032    1.17719
  1   289     -0.39432    1.14796
  1   290     -0.35867    0.97082


Fermi level: -0.36451

No gap

Forces in eV/Ang:
  0 Pd   -0.00545   -0.00121    0.01043
  1 Au    0.00335    0.02143   -0.00677
  2 Au    0.00401   -0.00582    0.02449
  3 Pd    0.01796   -0.00056    0.01256
  4 Pd    0.00960    0.02261   -0.00007
  5 Pd    0.00230    0.00362   -0.00338
  6 Pd   -0.01250    0.02087    0.00241
  7 Au   -0.01681    0.00106   -0.01704
  8 Pd    0.00642   -0.00388    0.00325
  9 Pd    0.00695   -0.00756    0.01388
 10 Pd    0.01803    0.00594   -0.00885
 11 Pd    0.01024   -0.00105   -0.02407
 12 Pd   -0.00713   -0.00365   -0.01009
 13 Pd   -0.00703   -0.00146    0.00994
 14 Pd   -0.00285   -0.00329    0.01927
 15 Pd   -0.00598    0.00367    0.00050
 16 Pd    0.00685    0.00499   -0.00586
 17 Pd   -0.00237   -0.00588   -0.00360
 18 Pd   -0.01147   -0.00909    0.00714
 19 Pd   -0.01010    0.00139    0.00117
 20 Au    0.00134   -0.00443   -0.00925
 21 Pd   -0.01007   -0.01322    0.00538
 22 Pd   -0.01473   -0.00229   -0.02327
 23 Pd   -0.00227   -0.00094   -0.00620
 24 Pd   -0.00918    0.00364    0.00997
 25 Pd    0.00782   -0.00838    0.01656
 26 Pd    0.00863    0.00716    0.00344
 27 Pd    0.00969   -0.00177   -0.00926
 28 Au    0.00731    0.00413    0.00350
 29 Pd   -0.00570   -0.00367   -0.00366
 30 Pd    0.01332   -0.01460   -0.02514
 31 Pd    0.00045   -0.00799    0.01720
 32 Pd   -0.00394    0.00592    0.01868
 33 Au   -0.01380   -0.00521    0.00464
 34 Pd    0.00759   -0.00751   -0.00233
 35 Au    0.00467   -0.01169   -0.00679
 36 Au    0.00800    0.00642   -0.02119
 37 Pd   -0.00741   -0.01069   -0.00701
 38 Au   -0.00321    0.01772    0.00979

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.709    22.709   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    110.377   110.377   1.4% ||
Hamiltonian:                                17.783     0.091   0.0% |
 Atomic:                                     2.780     1.221   0.0% |
  XC Correction:                             1.560     1.560   0.0% |
 Calculate atomic Hamiltonians:              9.185     9.185   0.1% |
 Communicate:                                0.235     0.235   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 5.422     5.422   0.1% |
LCAO initialization:                        63.846     0.459   0.0% |
 LCAO eigensolver:                           5.366     0.001   0.0% |
  Calculate projections:                     0.049     0.049   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.086     0.086   0.0% |
  Orbital Layouts:                           0.283     0.283   0.0% |
  Potential matrix:                          4.874     4.874   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              56.461    56.461   0.7% |
 Set positions (LCAO WFS):                   1.559     0.315   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.828     0.828   0.0% |
  ST tci:                                    0.324     0.324   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.467     0.467   0.0% |
Redistribute:                                0.043     0.043   0.0% |
SCF-cycle:                                7611.045   305.729   3.9% |-|
 Davidson:                                6419.208  1335.587  17.0% |------|
  Apply H:                                 558.185   546.880   6.9% |--|
   HMM T:                                   11.305    11.305   0.1% |
  Subspace diag:                          1086.018     0.043   0.0% |
   calc_h_matrix:                          764.885   200.226   2.5% ||
    Apply H:                               564.660   552.191   7.0% |--|
     HMM T:                                 12.468    12.468   0.2% |
   diagonalize:                             16.540    16.540   0.2% |
   rotate_psi:                             304.549   304.549   3.9% |-|
  calc. matrices:                         2350.038  1227.495  15.6% |-----|
   Apply H:                               1122.543  1099.827  14.0% |-----|
    HMM T:                                  22.716    22.716   0.3% |
  diagonalize:                             463.017   463.017   5.9% |-|
  rotate_psi:                              626.364   626.364   8.0% |--|
 Density:                                  516.849     0.007   0.0% |
  Atomic density matrices:                   1.496     1.496   0.0% |
  Mix:                                     202.399   202.399   2.6% ||
  Multipole moments:                         0.127     0.127   0.0% |
  Pseudo density:                          312.819   312.812   4.0% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              341.266     1.819   0.0% |
  Atomic:                                   58.917    29.288   0.4% |
   XC Correction:                           29.629    29.629   0.4% |
  Calculate atomic Hamiltonians:           170.236   170.236   2.2% ||
  Communicate:                               3.695     3.695   0.0% |
  Poisson:                                   1.262     1.262   0.0% |
  XC 3D grid:                              105.337   105.337   1.3% ||
 Orthonormalize:                            27.993     0.004   0.0% |
  calc_s_matrix:                             4.832     4.832   0.1% |
  inverse-cholesky:                          0.420     0.420   0.0% |
  projections:                              15.117    15.117   0.2% |
  rotate_psi_s:                              7.621     7.621   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      42.844    42.844   0.5% |
-------------------------------------------------------------------
Total:                                              7869.116 100.0%

Memory usage: 922.89 MiB
Date: Mon Mar 27 07:19:30 2023
