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

User:   lacmarco@node029.cluster
Date:   Sat Mar 25 11:57:04 2023
Arch:   x86_64
Pid:    66816
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: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.24 MiB
  Calculator: 456.46 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: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 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: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Au     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 Au     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 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 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)

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 11:59:03  -141.339397
iter:   2 12:00:52  -131.767534  -1.30  -1.20
iter:   3 12:01:53  -127.724395  -1.58  -1.27
iter:   4 12:02:44  -160.314817  -0.73  -1.30
iter:   5 12:03:50  -120.657474  -0.92  -1.27
iter:   6 12:05:09  -113.706044  -1.74  -1.72
iter:   7 12:06:25  -111.470901  -2.29  -1.79
iter:   8 12:07:22  -110.640570  -1.88  -1.86
iter:   9 12:08:08  -109.460006  -2.55  -1.92
iter:  10 12:08:43  -109.481480  -2.82  -2.02
iter:  11 12:09:45  -109.193309  -2.88  -2.05
iter:  12 12:10:37  -109.132561  -3.12  -2.12
iter:  13 12:11:23  -109.169588c -3.10  -2.18
iter:  14 12:12:05  -109.051892c -3.37  -2.26
iter:  15 12:12:44  -108.917590c -2.94  -2.41
iter:  16 12:13:25  -108.908713c -3.65  -2.75
iter:  17 12:14:03  -108.902632c -4.22  -2.88
iter:  18 12:14:38  -108.901953c -3.84  -2.96
iter:  19 12:15:16  -108.893375c -4.56  -3.01
iter:  20 12:15:49  -108.893387c -5.15  -3.28
iter:  21 12:16:24  -108.893050c -5.22  -3.31
iter:  22 12:16:59  -108.893242c -5.22  -3.42
iter:  23 12:17:40  -108.893230c -5.42  -3.53
iter:  24 12:18:22  -108.893245c -5.76  -3.63
iter:  25 12:19:07  -108.893351c -5.83  -3.70
iter:  26 12:19:49  -108.893053c -5.94  -3.60
iter:  27 12:20:36  -108.892849c -6.27  -3.81
iter:  28 12:21:18  -108.892773c -6.25  -3.90
iter:  29 12:21:58  -108.892792c -6.23  -4.02c
iter:  30 12:22:42  -108.892801c -6.81  -4.11c
iter:  31 12:23:21  -108.892905c -6.87  -4.17c
iter:  32 12:24:05  -108.892851c -7.09  -4.22c
iter:  33 12:24:49  -108.892955c -6.94  -4.13c
iter:  34 12:25:28  -108.892928c -7.26  -4.36c
iter:  35 12:26:02  -108.892884c -7.23  -4.53c
iter:  36 12:26:40  -108.892857c -7.80c -4.73c

Converged after 36 iterations.

Dipole moment: (-0.413895, 0.742353, -0.155978) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -183.338685
Potential:      +23.150634
External:        +0.000000
XC:             +55.036554
Entropy (-ST):   -2.094226
Local:           -2.694248
--------------------------
Free energy:   -109.939970
Extrapolated:  -108.892857

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52884    1.47151
  0   283     -0.50398    1.36942
  0   284     -0.47674    1.24635
  0   285     -0.44843    1.10953

  1   282     -0.49740    1.34065
  1   283     -0.47025    1.21565
  1   284     -0.44623    1.09866
  1   285     -0.43437    1.03967


Fermi level: -0.42643

No gap

Forces in eV/Ang:
  0 Pd    0.13871    0.09788    0.57492
  1 Pd   -0.05827    0.08273    0.37104
  2 Au    0.37571   -0.00433   -0.58021
  3 Au    0.00414   -0.14206   -0.61472
  4 Pd    0.11070   -0.01703   -0.20871
  5 Pd    0.27423   -0.21943   -0.23553
  6 Pd   -0.35893    0.20579   -0.08925
  7 Pd   -0.30354    0.09111   -0.10786
  8 Au    0.05372   -0.01950    0.45934
  9 Pd    0.00380   -0.20010    0.32863
 10 Pd    0.07683    0.06741   -0.05885
 11 Pd    0.03464   -0.26342   -0.06517
 12 Au    0.00263   -0.03162   -0.08599
 13 Pd    0.03652   -0.15565   -0.21548
 14 Pd   -0.08257   -0.01474    0.14927
 15 Pd   -0.04767    0.21734    0.04909
 16 Au   -0.02623    0.17762    0.05386
 17 Pd   -0.09301   -0.07047    0.01453
 18 Pd    0.28346    0.00190    0.35478
 19 Pd    0.24034   -0.14803    0.35644
 20 Pd   -0.01660   -0.11010   -0.07995
 21 Pd   -0.08317    0.00024   -0.04550
 22 Pd   -0.16566    0.12242   -0.05591
 23 Pd   -0.09304    0.04928   -0.24688
 24 Pd   -0.27818    0.07410    0.15928
 25 Au   -0.08047   -0.05137   -0.47278
 26 Pd    0.23901   -0.06639    0.08711
 27 Pd   -0.17645   -0.07672   -0.19810
 28 Pd   -0.26279    0.18830    0.25605
 29 Pd    0.24166    0.22602    0.25349
 30 Pd   -0.13706    0.06269   -0.25831
 31 Pd    0.05362   -0.10691    0.04308
 32 Pd    0.10980    0.14952   -0.02989
 33 Pd   -0.28493   -0.07109   -0.10028
 34 Au    0.34078    0.05876    0.35118
 35 Pd    0.28755   -0.03368   -0.03149
 36 Pd   -0.18167    0.06666   -0.12395
 37 Au   -0.17720   -0.13336    0.05820

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293518    0.009788   10.126506    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068653    2.206485   10.106118    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.624970    4.029621   10.830218    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792981    1.817637   10.826767    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290717    3.661983   11.686593    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.512238    1.443532   11.683911    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936003    3.317896   12.517764    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146709    1.108217   12.515903    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695355    2.928999   13.391848    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895531    0.712727   13.378777    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389914    2.571321   14.159255    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590863    0.340026   14.158623    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074743    2.195050   14.975766    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283299   -0.015565   14.962816    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784310    1.830369   15.818517    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582632    4.051789   15.808498    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.482192    1.483237   16.628200    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.270347    3.656639   16.624267    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205409    1.099296   17.477517    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995929    3.282515   17.477684    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893491    0.721727   18.253270    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681666    2.930973   18.256714    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570833    0.378610   19.074898    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372927    2.569508   19.055801    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.841493    4.403833   10.084942    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.656097    6.589497   10.021736    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.406133    6.221627   10.896950    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056834    5.854226   11.687654    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740449    5.514359   12.552294    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508981    5.151762   13.371263    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163357    4.769061   14.139308    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669506    6.583943   14.988672    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880292    4.411375   14.981375    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.353738    6.221157   15.793561    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.108558    5.867773   16.657933    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.795483    5.492161   17.438890    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466649    5.135826   18.248869    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.159344    4.749455   19.086310    ( 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 12:27:54  -113.031524  -1.44
iter:   2 12:28:38  -126.777834  -1.56  -1.91
iter:   3 12:29:25  -110.779573  -2.03  -1.62
iter:   4 12:30:12  -109.468690  -2.43  -2.11
iter:   5 12:30:54  -109.272691  -3.10  -2.38
iter:   6 12:31:29  -109.207722c -3.08  -2.55
iter:   7 12:32:21  -109.287337c -3.40  -2.66
iter:   8 12:33:17  -109.159434c -3.75  -2.55
iter:   9 12:34:04  -109.151684c -4.22  -2.90
iter:  10 12:34:48  -109.149639c -4.60  -2.98
iter:  11 12:35:26  -109.144870c -4.49  -3.05
iter:  12 12:36:02  -109.144819c -4.57  -3.19
iter:  13 12:36:39  -109.145147c -5.23  -3.35
iter:  14 12:37:18  -109.145223c -4.91  -3.42
iter:  15 12:37:54  -109.144486c -5.51  -3.58
iter:  16 12:38:35  -109.144216c -5.77  -3.76
iter:  17 12:39:21  -109.144525c -5.83  -3.81
iter:  18 12:40:08  -109.143809c -6.01  -3.76
iter:  19 12:40:54  -109.143730c -6.23  -4.04c
iter:  20 12:41:38  -109.143740c -6.64  -4.15c
iter:  21 12:42:18  -109.143691c -6.76  -4.16c
iter:  22 12:42:55  -109.143710c -6.99  -4.27c
iter:  23 12:43:33  -109.143793c -6.91  -4.36c
iter:  24 12:44:18  -109.143766c -7.15  -4.38c
iter:  25 12:44:52  -109.143821c -7.48c -4.57c

Converged after 25 iterations.

Dipole moment: (-0.990194, 0.593727, -0.125186) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -189.016283
Potential:      +27.764938
External:        +0.000000
XC:             +55.865622
Entropy (-ST):   -2.093158
Local:           -2.711519
--------------------------
Free energy:   -110.190400
Extrapolated:  -109.143821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53963    1.47378
  0   283     -0.51039    1.35286
  0   284     -0.48511    1.23766
  0   285     -0.45958    1.11417

  1   282     -0.50755    1.34036
  1   283     -0.47819    1.20476
  1   284     -0.46396    1.13573
  1   285     -0.44189    1.02620


Fermi level: -0.43665

No gap

Forces in eV/Ang:
  0 Pd    0.05788    0.04416    0.23510
  1 Pd   -0.04157    0.05958    0.16772
  2 Au    0.03748   -0.04873   -0.10958
  3 Au    0.12811    0.00765   -0.08944
  4 Pd   -0.08771    0.00371   -0.16795
  5 Pd   -0.11248    0.06671   -0.10783
  6 Pd    0.05844   -0.02523    0.03076
  7 Pd   -0.00430    0.01203    0.07185
  8 Au    0.01703   -0.03692   -0.24372
  9 Pd   -0.01102   -0.02159   -0.11489
 10 Pd   -0.00992    0.01279   -0.04008
 11 Pd    0.09656    0.03801    0.00750
 12 Au   -0.00977    0.04346    0.06586
 13 Pd   -0.07797    0.02038    0.05946
 14 Pd   -0.03949    0.00352    0.10480
 15 Pd    0.00690    0.01909    0.04197
 16 Au    0.03820   -0.12449   -0.12392
 17 Pd    0.12903    0.04724   -0.06243
 18 Pd    0.13498    0.03348    0.14971
 19 Pd    0.06334   -0.01983    0.18106
 20 Pd    0.01001   -0.04909    0.02021
 21 Pd   -0.04895    0.01123    0.02503
 22 Pd   -0.11691    0.01201   -0.08145
 23 Pd   -0.09079    0.03550   -0.10228
 24 Pd   -0.06381    0.01670    0.16812
 25 Au    0.09959   -0.09016   -0.09944
 26 Pd   -0.00213    0.04200   -0.00743
 27 Pd   -0.12501   -0.06008   -0.12046
 28 Pd    0.05735   -0.02177   -0.10095
 29 Pd   -0.04105   -0.07247   -0.09265
 30 Pd    0.01670    0.03708    0.07977
 31 Pd   -0.08222    0.02777    0.03276
 32 Pd   -0.10981   -0.00024    0.08398
 33 Pd    0.12329    0.01789    0.03574
 34 Au    0.08726    0.03835    0.13241
 35 Pd    0.13460   -0.03253    0.04535
 36 Pd   -0.04742    0.04218   -0.01404
 37 Au   -0.17595   -0.07904    0.00383

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.302721    0.016654   10.164112    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.062853    2.214781   10.132180    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.636529    4.024075   10.806575    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.807417    1.815712   10.804705    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283057    3.662065   11.663685    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.505006    1.446709   11.667214    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935522    3.319100   12.519462    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140282    1.111349   12.521841    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.698316    2.924481   13.373534    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894370    0.706388   13.372340    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390308    2.574074   14.153610    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602362    0.339126   14.158187    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.073700    2.199300   14.981461    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275277   -0.016331   14.965258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778268    1.830475   15.833184    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582472    4.058185   15.814162    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485958    1.472766   16.615369    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282984    3.660552   16.617556    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226088    1.103085   17.501242    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007735    3.277393   17.504955    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894288    0.714070   18.253968    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674552    2.932236   18.258627    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554487    0.382354   19.064676    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.360931    2.574451   19.039504    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.828895    4.407156   10.106901    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.665681    6.578388   10.001333    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.410576    6.225033   10.897824    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.039370    5.845991   11.670275    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741728    5.515607   12.545997    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.509114    5.148068   13.365846    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.162544    4.774444   14.143188    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661342    6.584961   14.993187    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870138    4.414276   14.990200    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.361973    6.221769   15.795603    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.125011    5.873221   16.679649    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.816199    5.487856   17.443355    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.457776    5.141859   18.244867    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.136156    4.737986   19.087879    ( 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 12:45:46  -110.116174  -2.08
iter:   2 12:46:30  -110.252015  -2.27  -2.20
iter:   3 12:47:15  -110.422838  -2.70  -2.27
iter:   4 12:47:54  -109.269479  -3.22  -2.16
iter:   5 12:48:29  -109.226972  -4.04  -2.79
iter:   6 12:49:01  -109.222847c -4.31  -3.00
iter:   7 12:49:32  -109.219620c -4.27  -3.06
iter:   8 12:50:05  -109.216185c -4.58  -3.22
iter:   9 12:50:37  -109.215917c -5.07  -3.36
iter:  10 12:51:14  -109.215815c -5.27  -3.44
iter:  11 12:51:52  -109.216073c -5.27  -3.51
iter:  12 12:52:28  -109.215685c -5.54  -3.65
iter:  13 12:53:05  -109.215594c -5.85  -3.83
iter:  14 12:53:43  -109.215439c -6.22  -3.94
iter:  15 12:54:22  -109.215139c -5.92  -4.02c
iter:  16 12:54:57  -109.215092c -6.39  -4.12c
iter:  17 12:55:36  -109.215023c -6.82  -4.17c
iter:  18 12:56:14  -109.215044c -6.94  -4.22c
iter:  19 12:56:45  -109.215057c -6.82  -4.30c
iter:  20 12:57:25  -109.215070c -7.34  -4.45c
iter:  21 12:57:56  -109.215092c -7.40c -4.51c

Converged after 21 iterations.

Dipole moment: (-1.886805, 0.265503, -0.080461) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -190.437657
Potential:      +28.866779
External:        +0.000000
XC:             +56.103190
Entropy (-ST):   -2.084488
Local:           -2.705160
--------------------------
Free energy:   -110.257336
Extrapolated:  -109.215092

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54546    1.46953
  0   283     -0.51508    1.34310
  0   284     -0.49230    1.23900
  0   285     -0.46822    1.12265

  1   282     -0.51093    1.32468
  1   283     -0.48344    1.19680
  1   284     -0.47288    1.14556
  1   285     -0.44727    1.01852


Fermi level: -0.44356

No gap

Forces in eV/Ang:
  0 Pd    0.04329    0.01814    0.04919
  1 Pd    0.02399   -0.00619    0.06355
  2 Au   -0.02938   -0.00271   -0.08903
  3 Au    0.01961   -0.00681   -0.05242
  4 Pd   -0.06169    0.00684   -0.04548
  5 Pd   -0.07916    0.06405   -0.03822
  6 Pd    0.06747   -0.04481    0.11467
  7 Pd    0.04537   -0.01413    0.14275
  8 Au   -0.04711   -0.00226   -0.07974
  9 Pd   -0.00215    0.03839   -0.08237
 10 Pd   -0.01968    0.03692   -0.03373
 11 Pd   -0.01943    0.06908   -0.02592
 12 Au    0.01433   -0.00830    0.05486
 13 Pd    0.01158    0.00692    0.03956
 14 Pd    0.01337    0.02070   -0.06270
 15 Pd    0.01592   -0.08600   -0.07705
 16 Au    0.06076   -0.01173   -0.04942
 17 Pd    0.06756    0.01439   -0.04099
 18 Pd    0.01292    0.04114    0.07206
 19 Pd   -0.01866    0.05079    0.10625
 20 Pd    0.01784   -0.01397    0.05238
 21 Pd    0.03255   -0.01562    0.02244
 22 Pd   -0.04136   -0.00273   -0.04640
 23 Pd   -0.10282   -0.01198   -0.08973
 24 Pd    0.02139   -0.01065    0.07138
 25 Au    0.11219   -0.01989   -0.03237
 26 Pd   -0.06692    0.04354   -0.03955
 27 Pd   -0.06820   -0.03347    0.02430
 28 Pd    0.03962   -0.02247   -0.04425
 29 Pd   -0.05498   -0.04127   -0.06400
 30 Pd    0.02078    0.00068    0.03619
 31 Pd   -0.03555    0.01270   -0.04604
 32 Pd   -0.01175   -0.05150    0.02384
 33 Pd    0.08019   -0.00501   -0.02603
 34 Au    0.06484    0.02655    0.12662
 35 Pd   -0.00354   -0.01881    0.05409
 36 Pd    0.02384   -0.00393    0.02391
 37 Au   -0.12579   -0.02731    0.00074

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314686    0.023332   10.193419    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063562    2.218095   10.156705    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.641045    4.021412   10.776590    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.816204    1.812210   10.780579    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271834    3.662949   11.645124    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493202    1.455229   11.651912    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941461    3.315118   12.536749    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141120    1.111495   12.544912    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692865    2.922112   13.359458    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893624    0.707417   13.361004    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388343    2.581656   14.145476    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604331    0.346284   14.153243    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.075526    2.199326   14.991149    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274320   -0.017419   14.969759    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776955    1.833532   15.831100    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584297    4.050047   15.805111    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.496503    1.468926   16.603313    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297293    3.663480   16.608754    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239635    1.110949   17.525960    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012390    3.281433   17.536367    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897155    0.707577   18.261368    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675763    2.930331   18.262303    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.539671    0.384871   19.052813    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339226    2.575148   19.016285    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.823896    4.407710   10.128491    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.685810    6.570314    9.982644    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.404862    6.232303   10.893109    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019846    5.836659   11.664784    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745215    5.514877   12.539730    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503567    5.142934   13.356852    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163795    4.777425   14.147230    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653270    6.586049   14.988389    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865614    4.409265   14.997012    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374204    6.220394   15.791205    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.145572    5.880170   16.711940    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.827272    5.482852   17.453084    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.455778    5.144433   18.245495    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.105481    4.727650   19.089307    ( 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 12:58:52  -109.675946  -2.14
iter:   2 12:59:39  -110.120497  -2.56  -2.39
iter:   3 13:00:18  -109.935432  -2.86  -2.29
iter:   4 13:00:54  -109.290935  -3.42  -2.28
iter:   5 13:01:31  -109.271074  -4.00  -2.89
iter:   6 13:02:11  -109.268205c -4.42  -3.06
iter:   7 13:02:52  -109.263613c -4.42  -3.12
iter:   8 13:03:39  -109.262722c -4.78  -3.29
iter:   9 13:04:25  -109.263637c -4.96  -3.40
iter:  10 13:05:14  -109.262268c -5.23  -3.47
iter:  11 13:06:04  -109.261753c -5.44  -3.53
iter:  12 13:06:52  -109.261629c -5.79  -3.79
iter:  13 13:07:31  -109.261407c -5.84  -3.88
iter:  14 13:08:21  -109.261333c -5.99  -4.07c
iter:  15 13:09:13  -109.261269c -6.47  -4.17c
iter:  16 13:10:04  -109.261301c -6.75  -4.22c
iter:  17 13:10:49  -109.261266c -6.78  -4.24c
iter:  18 13:11:27  -109.261300c -7.00  -4.20c
iter:  19 13:12:12  -109.261306c -7.11  -4.36c
iter:  20 13:13:01  -109.261331c -7.26  -4.46c
iter:  21 13:13:44  -109.261338c -7.37  -4.58c
iter:  22 13:14:39  -109.261354c -7.53c -4.69c

Converged after 22 iterations.

Dipole moment: (-2.705451, 0.066937, -0.052614) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -192.056702
Potential:      +30.164976
External:        +0.000000
XC:             +56.349398
Entropy (-ST):   -2.070767
Local:           -2.683641
--------------------------
Free energy:   -110.296737
Extrapolated:  -109.261354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55565    1.47250
  0   283     -0.52270    1.33508
  0   284     -0.50323    1.24605
  0   285     -0.48052    1.13679

  1   282     -0.51459    1.29860
  1   283     -0.49303    1.19757
  1   284     -0.48046    1.13647
  1   285     -0.45432    1.00665


Fermi level: -0.45299

No gap

Forces in eV/Ang:
  0 Pd    0.04082    0.00461   -0.00478
  1 Pd    0.03401   -0.03401    0.02764
  2 Au   -0.05116   -0.00592   -0.05542
  3 Au   -0.02433    0.02406   -0.03632
  4 Pd   -0.01089   -0.00835    0.02338
  5 Pd    0.01305    0.01989    0.00433
  6 Pd   -0.00146   -0.01488    0.05651
  7 Pd    0.00711   -0.02536    0.04967
  8 Au   -0.02110    0.02865   -0.05970
  9 Pd   -0.00680    0.02427   -0.03827
 10 Pd    0.00109    0.01419   -0.03134
 11 Pd   -0.03794    0.02072   -0.03116
 12 Au    0.00628   -0.02204    0.08448
 13 Pd    0.01145   -0.02849    0.04268
 14 Pd    0.01857   -0.01995   -0.01440
 15 Pd    0.01831   -0.01784   -0.03399
 16 Au    0.02551   -0.01260   -0.03019
 17 Pd    0.01787    0.02398   -0.01977
 18 Pd   -0.00926    0.02259    0.01812
 19 Pd   -0.01531    0.02722    0.03609
 20 Pd    0.00326    0.01048   -0.00695
 21 Pd    0.01346   -0.01644   -0.02563
 22 Pd    0.01115   -0.01292   -0.01188
 23 Pd   -0.06138   -0.03372   -0.00682
 24 Pd    0.04103   -0.00169    0.00545
 25 Au    0.01046    0.02320    0.00002
 26 Pd   -0.03356    0.00611   -0.04783
 27 Pd   -0.00752    0.00510    0.07234
 28 Pd    0.00649   -0.01124   -0.01788
 29 Pd   -0.01926    0.01670   -0.05314
 30 Pd    0.01460    0.01137    0.01213
 31 Pd    0.03506   -0.01890    0.00496
 32 Pd    0.01598    0.00054    0.04458
 33 Pd    0.00108   -0.00445   -0.04377
 34 Au    0.01632    0.02896    0.04396
 35 Pd   -0.00329   -0.01429    0.01102
 36 Pd    0.00312   -0.01991   -0.02139
 37 Au   -0.05510    0.00469    0.03600

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.325208    0.026953   10.207250    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067522    2.215595   10.171665    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.637608    4.019047   10.756204    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.817212    1.814087   10.764539    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266533    3.661971   11.639732    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491573    1.460178   11.645545    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941863    3.312665   12.549171    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140658    1.108644   12.558444    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689075    2.924817   13.345741    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892307    0.709675   13.352505    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388235    2.586162   14.137993    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601309    0.350282   14.147373    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076725    2.196797   15.006193    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274559   -0.022190   14.976794    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778131    1.831480   15.831111    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587208    4.046932   15.798986    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.503297    1.464996   16.594163    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305160    3.668037   16.602740    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.245575    1.116716   17.539235    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013766    3.285180   17.554423    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898428    0.705983   18.262194    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676698    2.927720   18.259811    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.534604    0.384543   19.046435    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.323006    2.571435   19.006362    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.825851    4.408289   10.138462    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.693680    6.569723    9.973693    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.399903    6.235380   10.885499    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010752    5.833573   11.670489    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746603    5.513733   12.535250    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500019    5.143943   13.346834    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165732    4.780750   14.149959    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655043    6.583569   14.988650    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865429    4.408852   15.006302    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378062    6.219344   15.783990    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.156399    5.886985   16.730474    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.833440    5.478832   17.457722    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.453941    5.143352   18.241745    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.085968    4.723629   19.095120    ( 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 13:15:51  -109.364314  -2.61
iter:   2 13:16:52  -109.660686  -3.16  -2.74
iter:   3 13:17:44  -109.344504  -3.51  -2.43
iter:   4 13:18:51  -109.288293  -4.08  -2.78
iter:   5 13:19:42  -109.280004c -4.52  -3.10
iter:   6 13:20:26  -109.278601c -4.74  -3.31
iter:   7 13:21:05  -109.277352c -4.94  -3.40
iter:   8 13:21:49  -109.277070c -5.36  -3.55
iter:   9 13:22:34  -109.276706c -5.42  -3.67
iter:  10 13:23:20  -109.277057c -5.67  -3.86
iter:  11 13:24:05  -109.276703c -6.08  -3.91
iter:  12 13:24:48  -109.276713c -6.32  -3.91
iter:  13 13:25:38  -109.276686c -6.34  -4.10c
iter:  14 13:26:27  -109.276635c -6.50  -4.27c
iter:  15 13:27:21  -109.276616c -6.82  -4.36c
iter:  16 13:28:08  -109.276546c -7.10  -4.33c
iter:  17 13:28:59  -109.276569c -7.46c -4.47c

Converged after 17 iterations.

Dipole moment: (-3.198527, 0.181339, -0.065424) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -192.122731
Potential:      +30.155191
External:        +0.000000
XC:             +56.393682
Entropy (-ST):   -2.064016
Local:           -2.670703
--------------------------
Free energy:   -110.308577
Extrapolated:  -109.276569

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56053    1.47594
  0   283     -0.52620    1.33288
  0   284     -0.50794    1.24937
  0   285     -0.48699    1.14891

  1   282     -0.51575    1.28565
  1   283     -0.49784    1.20149
  1   284     -0.48274    1.12806
  1   285     -0.45592    0.99468


Fermi level: -0.45699

No gap

Forces in eV/Ang:
  0 Pd   -0.00499   -0.00969   -0.01812
  1 Pd    0.01593   -0.01077    0.00879
  2 Au   -0.01033    0.00338   -0.02308
  3 Au   -0.00852    0.00622   -0.00493
  4 Pd    0.00561    0.00194    0.04148
  5 Pd    0.02070   -0.01528    0.01547
  6 Pd   -0.03309    0.00349    0.03024
  7 Pd   -0.00190   -0.00655    0.02935
  8 Au   -0.00357    0.01973   -0.00217
  9 Pd   -0.00993    0.02540    0.00134
 10 Pd    0.00900   -0.00315    0.00067
 11 Pd   -0.02773    0.01659   -0.03151
 12 Au    0.00652   -0.02267    0.03438
 13 Pd    0.02326   -0.01412    0.02169
 14 Pd    0.01977    0.00133   -0.02713
 15 Pd    0.01487   -0.02137   -0.02681
 16 Au    0.00756    0.01276   -0.01572
 17 Pd   -0.02387    0.01356    0.02705
 18 Pd   -0.02681    0.00618    0.00405
 19 Pd   -0.01571    0.02225    0.00624
 20 Pd   -0.00047    0.01453   -0.01545
 21 Pd   -0.00211   -0.01393   -0.04197
 22 Pd    0.01998   -0.02167   -0.00069
 23 Pd   -0.00787   -0.02376    0.01680
 24 Pd    0.00840    0.00807   -0.01084
 25 Au   -0.00400    0.01783    0.02026
 26 Pd   -0.00041   -0.00338   -0.03295
 27 Pd    0.02436    0.02075    0.04851
 28 Pd   -0.01090    0.00346    0.01833
 29 Pd    0.00681    0.01925   -0.04002
 30 Pd    0.00254   -0.00892    0.00460
 31 Pd    0.03028   -0.01245    0.00088
 32 Pd    0.02342   -0.01196    0.02537
 33 Pd   -0.01193   -0.00072   -0.01939
 34 Au   -0.01667    0.00734    0.02943
 35 Pd   -0.01503    0.00194   -0.00176
 36 Pd    0.00293   -0.01771   -0.02965
 37 Au   -0.01783    0.00510    0.02689

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327308    0.026810   10.209542    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070198    2.214048   10.177264    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.635661    4.018614   10.747996    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.817259    1.815386   10.759821    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265378    3.662042   11.642711    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492944    1.459888   11.645390    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938248    3.312301   12.556173    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140399    1.107218   12.565898    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.687836    2.927701   13.340520    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890654    0.713385   13.349827    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389263    2.586863   14.136122    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597717    0.353706   14.142052    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.077776    2.193620   15.014494    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277065   -0.024879   14.981659    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780696    1.831248   15.828253    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589847    4.043483   15.794381    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.506111    1.464840   16.589175    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304819    3.671159   16.604416    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.244327    1.119065   17.543736    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012414    3.288826   17.560518    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898741    0.707171   18.260597    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676339    2.925408   18.254055    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.535234    0.381727   19.044328    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.317684    2.567776   19.005583    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.827004    4.409547   10.140488    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.695739    6.571249    9.973706    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.398615    6.235979   10.879453    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010976    5.835130   11.677230    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746012    5.513705   12.535808    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499711    5.146044   13.338677    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166659    4.780581   14.151817    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658712    6.581648   14.988997    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867597    4.407128   15.012252    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378394    6.219156   15.780144    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.157240    5.889722   16.739346    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.833742    5.477953   17.458901    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.453645    5.141106   18.237045    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.078029    4.722844   19.099887    ( 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 13:30:21  -109.299521  -3.23
iter:   2 13:31:20  -109.597716  -3.61  -3.07
iter:   3 13:32:17  -109.283427  -3.97  -2.44
iter:   4 13:32:59  -109.283044  -4.86  -3.54
iter:   5 13:33:48  -109.282646c -5.27  -3.58
iter:   6 13:34:26  -109.282419c -5.39  -3.68
iter:   7 13:35:36  -109.282066c -5.66  -3.77
iter:   8 13:36:38  -109.282208c -6.06  -3.94
iter:   9 13:37:27  -109.281985c -6.00  -3.97
iter:  10 13:38:11  -109.282023c -6.40  -4.16c
iter:  11 13:38:56  -109.282027c -6.68  -4.31c
iter:  12 13:39:39  -109.282010c -6.84  -4.39c
iter:  13 13:40:20  -109.282011c -6.95  -4.54c
iter:  14 13:41:10  -109.281973c -7.35  -4.63c
iter:  15 13:41:57  -109.281982c -7.63c -4.70c

Converged after 15 iterations.

Dipole moment: (-3.364116, 0.387564, -0.087996) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -192.194897
Potential:      +30.213194
External:        +0.000000
XC:             +56.406448
Entropy (-ST):   -2.062484
Local:           -2.675484
--------------------------
Free energy:   -110.313224
Extrapolated:  -109.281982

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56238    1.47853
  0   283     -0.52786    1.33503
  0   284     -0.50911    1.24937
  0   285     -0.48955    1.15565

  1   282     -0.51604    1.28155
  1   283     -0.49931    1.20288
  1   284     -0.48371    1.12705
  1   285     -0.45560    0.98719


Fermi level: -0.45816

No gap

Forces in eV/Ang:
  0 Pd   -0.00067   -0.00873   -0.00145
  1 Pd    0.00126   -0.00444    0.01254
  2 Au    0.01235   -0.00180   -0.01080
  3 Au    0.00290    0.00260    0.00270
  4 Pd    0.00205    0.00388    0.01503
  5 Pd    0.01066   -0.00263    0.00109
  6 Pd   -0.01480    0.00704    0.01210
  7 Pd   -0.00092   -0.00521    0.00021
  8 Au    0.00580    0.01810    0.00160
  9 Pd   -0.00640    0.01258    0.00287
 10 Pd    0.00469    0.00274    0.00678
 11 Pd   -0.00449    0.00062   -0.01265
 12 Au   -0.00260   -0.00136    0.01964
 13 Pd    0.00577   -0.01622    0.02009
 14 Pd    0.01054   -0.00042   -0.02392
 15 Pd    0.00864    0.00306   -0.03184
 16 Au   -0.00235   -0.00112   -0.00399
 17 Pd   -0.00949    0.00421    0.01413
 18 Pd   -0.01099   -0.00066    0.00544
 19 Pd   -0.01535    0.00770    0.00210
 20 Pd   -0.00161    0.00474   -0.01670
 21 Pd    0.00164   -0.01203   -0.03237
 22 Pd    0.00422   -0.00742   -0.00531
 23 Pd   -0.00330   -0.01584    0.01214
 24 Pd   -0.00398    0.00806   -0.00046
 25 Au   -0.01675    0.01147    0.01511
 26 Pd    0.01338   -0.00665   -0.02802
 27 Pd    0.01609    0.01236    0.02215
 28 Pd   -0.00513    0.00127    0.01893
 29 Pd    0.00720    0.01136   -0.02003
 30 Pd   -0.00557    0.00226    0.02059
 31 Pd    0.01828   -0.01599   -0.00222
 32 Pd    0.00764   -0.00377    0.01257
 33 Pd   -0.00307    0.00222   -0.02419
 34 Au   -0.01589   -0.00531    0.00413
 35 Pd   -0.00099    0.00547   -0.00951
 36 Pd   -0.00845   -0.00928   -0.02573
 37 Au   -0.00381   -0.00046    0.02849

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.329372    0.026669   10.211793    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072827    2.212527   10.182766    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.633748    4.018189   10.739931    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.817306    1.816662   10.755184    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264244    3.662111   11.645638    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494292    1.459603   11.645239    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.934696    3.311944   12.563052    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140144    1.105818   12.573222    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.686619    2.930536   13.335390    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889029    0.717030   13.347196    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390274    2.587552   14.134284    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594189    0.357070   14.136824    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.078808    2.190498   15.022650    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279527   -0.027520   14.986438    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783216    1.831019   15.825446    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592439    4.040094   15.789856    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.508876    1.464687   16.584274    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304485    3.674226   16.606063    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.243101    1.121373   17.548158    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011085    3.292408   17.566507    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899048    0.708338   18.259029    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675986    2.923137   18.248400    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.535854    0.378961   19.042258    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.312455    2.564181   19.004817    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.828138    4.410784   10.142479    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.697761    6.572748    9.973720    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.397349    6.236568   10.873512    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011197    5.836659   11.683852    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745430    5.513679   12.536355    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499408    5.148107   13.330663    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.167569    4.780415   14.153643    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662317    6.579761   14.989336    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869727    4.405434   15.018099    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378721    6.218973   15.776364    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.158067    5.892411   16.748063    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.834038    5.477090   17.460059    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.453354    5.138899   18.232428    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.070228    4.722073   19.104571    ( 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 13:43:15  -109.291599  -3.25
iter:   2 13:44:04  -109.329165  -4.04  -3.26
iter:   3 13:44:53  -109.293031c -4.35  -2.85
iter:   4 13:45:45  -109.285784c -4.99  -3.21
iter:   5 13:46:27  -109.285347c -5.36  -3.55
iter:   6 13:47:17  -109.284804c -5.38  -3.64
iter:   7 13:47:56  -109.284607c -5.69  -3.85
iter:   8 13:48:43  -109.284563c -6.01  -4.01c
iter:   9 13:49:19  -109.284657c -6.14  -4.14c
iter:  10 13:50:14  -109.284583c -6.51  -4.26c
iter:  11 13:50:52  -109.284621c -6.60  -4.06c
iter:  12 13:51:27  -109.284598c -6.86  -4.41c
iter:  13 13:52:06  -109.284574c -7.10  -4.56c
iter:  14 13:52:51  -109.284551c -7.25  -4.68c
iter:  15 13:53:37  -109.284531c -7.54c -4.71c

Converged after 15 iterations.

Dipole moment: (-3.523644, 0.591922, -0.111400) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -192.131090
Potential:      +30.152283
External:        +0.000000
XC:             +56.400788
Entropy (-ST):   -2.060931
Local:           -2.676046
--------------------------
Free energy:   -110.314997
Extrapolated:  -109.284531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56386    1.48092
  0   283     -0.52926    1.33742
  0   284     -0.50996    1.24932
  0   285     -0.49179    1.16237

  1   282     -0.51601    1.27746
  1   283     -0.50047    1.20430
  1   284     -0.48439    1.12617
  1   285     -0.45487    0.97925


Fermi level: -0.45902

No gap

Forces in eV/Ang:
  0 Pd   -0.00457   -0.00809    0.01224
  1 Pd   -0.01560    0.00769    0.01474
  2 Au    0.03504   -0.00702    0.00364
  3 Au    0.01581    0.00105    0.01289
  4 Pd    0.00363    0.00676   -0.00345
  5 Pd    0.00410    0.00350   -0.00905
  6 Pd   -0.00262    0.01408   -0.00617
  7 Pd   -0.00311   -0.00019   -0.02682
  8 Au    0.01440    0.01635    0.00568
  9 Pd   -0.00249    0.00185    0.01027
 10 Pd    0.00437    0.00573    0.01545
 11 Pd    0.01648   -0.01529    0.00443
 12 Au   -0.01113    0.01893    0.00837
 13 Pd   -0.00736   -0.01775    0.02028
 14 Pd    0.00005   -0.00086   -0.01975
 15 Pd    0.00340    0.02598   -0.03155
 16 Au   -0.01098   -0.01371    0.01036
 17 Pd   -0.00087   -0.00693    0.00739
 18 Pd   -0.00021   -0.00957    0.00736
 19 Pd   -0.01362   -0.00654   -0.00446
 20 Pd   -0.00341   -0.00236   -0.01863
 21 Pd    0.00157   -0.00992   -0.02321
 22 Pd   -0.01011    0.00607   -0.00540
 23 Pd    0.00528   -0.00951    0.01463
 24 Pd   -0.02030    0.00736    0.00818
 25 Au   -0.02855    0.00395    0.01313
 26 Pd    0.03203   -0.01052   -0.01885
 27 Pd    0.01164    0.00639   -0.00171
 28 Pd   -0.00342   -0.00060    0.02437
 29 Pd    0.01155    0.00573    0.00055
 30 Pd   -0.01352    0.01025    0.03346
 31 Pd    0.00851   -0.01652   -0.00195
 32 Pd   -0.00692    0.00271    0.00170
 33 Pd    0.00179    0.00605   -0.02495
 34 Au   -0.01329   -0.01601   -0.01834
 35 Pd    0.00981    0.01161   -0.01690
 36 Pd   -0.02171   -0.00029   -0.02096
 37 Au    0.00925   -0.00647    0.03184

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    25.796    25.795   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    108.608   108.608   1.6% ||
Hamiltonian:                                14.269     0.084   0.0% |
 Atomic:                                     3.093     2.287   0.0% |
  XC Correction:                             0.806     0.806   0.0% |
 Calculate atomic Hamiltonians:              6.034     6.034   0.1% |
 Communicate:                                0.093     0.093   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 4.917     4.917   0.1% |
LCAO initialization:                        53.857     0.329   0.0% |
 LCAO eigensolver:                           4.018     0.002   0.0% |
  Calculate projections:                     0.029     0.029   0.0% |
  DenseAtomicCorrection:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                 0.081     0.081   0.0% |
  Orbital Layouts:                           0.285     0.285   0.0% |
  Potential matrix:                          3.564     3.564   0.1% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                              48.518    48.518   0.7% |
 Set positions (LCAO WFS):                   0.991     0.202   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.538     0.538   0.0% |
  ST tci:                                    0.192     0.192   0.0% |
  mktci:                                     0.057     0.057   0.0% |
PWDescriptor:                                0.904     0.904   0.0% |
Redistribute:                                0.241     0.241   0.0% |
SCF-cycle:                                6763.019  1134.638  16.2% |-----|
 Davidson:                                4767.811   913.495  13.0% |----|
  Apply H:                                 493.668   483.338   6.9% |--|
   HMM T:                                   10.331    10.331   0.1% |
  Subspace diag:                           820.039     0.042   0.0% |
   calc_h_matrix:                          607.903   131.539   1.9% ||
    Apply H:                               476.364   465.560   6.6% |--|
     HMM T:                                 10.804    10.804   0.2% |
   diagonalize:                             19.388    19.388   0.3% |
   rotate_psi:                             192.705   192.705   2.8% ||
  calc. matrices:                         1812.662   822.132  11.7% |----|
   Apply H:                                990.530   969.149  13.8% |-----|
    HMM T:                                  21.381    21.381   0.3% |
  diagonalize:                             354.000   354.000   5.1% |-|
  rotate_psi:                              373.947   373.947   5.3% |-|
 Density:                                  499.221     0.008   0.0% |
  Atomic density matrices:                   1.408     1.408   0.0% |
  Mix:                                     180.347   180.347   2.6% ||
  Multipole moments:                         0.096     0.096   0.0% |
  Pseudo density:                          317.363   317.355   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              344.835     1.548   0.0% |
  Atomic:                                  101.676    82.189   1.2% |
   XC Correction:                           19.487    19.487   0.3% |
  Calculate atomic Hamiltonians:           134.990   134.990   1.9% ||
  Communicate:                               1.545     1.545   0.0% |
  Poisson:                                   0.990     0.990   0.0% |
  XC 3D grid:                              104.086   104.086   1.5% ||
 Orthonormalize:                            16.514     0.003   0.0% |
  calc_s_matrix:                             2.911     2.911   0.0% |
  inverse-cholesky:                          0.293     0.293   0.0% |
  projections:                               9.124     9.124   0.1% |
  rotate_psi_s:                              4.183     4.183   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      39.187    39.187   0.6% |
-------------------------------------------------------------------
Total:                                              7005.882 100.0%

Memory usage: 910.87 MiB
Date: Sat Mar 25 13:53:49 2023
