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

User:   lacmarco@node502.cluster
Date:   Mon Mar 27 05:37:17 2023
Arch:   x86_64
Pid:    30490
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: -8007837.612181

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: 174.28 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 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: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971897    6.961004   19.080491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 05:39:26  -145.623496
iter:   2 05:40:18  -138.468381  -1.30  -1.21
iter:   3 05:41:09  -144.176237  -1.54  -1.26
iter:   4 05:42:01  -137.665752  -1.34  -1.23
iter:   5 05:42:53  -126.291136  -0.64  -1.29
iter:   6 05:43:45  -121.113462  -1.33  -1.63
iter:   7 05:44:36  -115.055570  -1.85  -1.80
iter:   8 05:45:28  -113.594129  -2.20  -1.84
iter:   9 05:46:21  -113.703337  -2.38  -1.91
iter:  10 05:47:12  -113.677354c -2.34  -1.96
iter:  11 05:48:06  -112.568489  -2.61  -2.00
iter:  12 05:48:59  -112.510415  -2.78  -2.16
iter:  13 05:49:52  -112.475369c -3.17  -2.23
iter:  14 05:50:45  -112.359659c -3.68  -2.23
iter:  15 05:51:38  -112.287256c -3.04  -2.30
iter:  16 05:52:31  -113.149496  -3.09  -2.46
iter:  17 05:53:24  -112.244778  -3.43  -2.17
iter:  18 05:54:17  -112.234259  -3.85  -2.65
iter:  19 05:55:11  -112.231424c -4.20  -2.75
iter:  20 05:56:04  -112.212955c -3.78  -2.76
iter:  21 05:56:58  -112.211692c -4.44  -3.03
iter:  22 05:57:51  -112.210930c -4.83  -3.13
iter:  23 05:58:44  -112.214808c -4.96  -3.12
iter:  24 05:59:37  -112.207943c -4.89  -3.17
iter:  25 06:00:28  -112.207398c -5.18  -3.55
iter:  26 06:01:20  -112.207349c -6.09  -3.62
iter:  27 06:02:13  -112.207344c -6.11  -3.71
iter:  28 06:03:05  -112.206812c -6.06  -3.77
iter:  29 06:03:57  -112.207510c -5.89  -3.76
iter:  30 06:04:49  -112.207082c -6.64  -3.91
iter:  31 06:05:42  -112.207191c -6.68  -4.07c
iter:  32 06:06:35  -112.207328c -6.32  -4.19c
iter:  33 06:07:27  -112.207191c -7.15  -4.16c
iter:  34 06:08:20  -112.207052c -7.44c -4.45c

Converged after 34 iterations.

Dipole moment: (-0.643054, -0.393685, 0.040390) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -186.414820
Potential:      +18.266349
External:        +0.000000
XC:             +60.095915
Entropy (-ST):   -2.273738
Local:           -3.017627
--------------------------
Free energy:   -113.343921
Extrapolated:  -112.207052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.38538    1.45761
  0   293     -0.36502    1.37350
  0   294     -0.33831    1.25329
  0   295     -0.32059    1.16873

  1   292     -0.35363    1.32348
  1   293     -0.34529    1.28568
  1   294     -0.32141    1.17267
  1   295     -0.29958    1.06521


Fermi level: -0.28652

No gap

Forces in eV/Ang:
  0 Pd    0.30183    0.10649    0.45434
  1 Pd    0.05901   -0.10802    0.27119
  2 Pd   -0.06600    0.12610    0.03126
  3 Au    0.17865    0.05145   -0.59980
  4 Au   -0.18009   -0.16434   -0.58272
  5 Pd   -0.02211    0.01277   -0.24105
  6 Pd   -0.08156    0.06257   -0.03961
  7 Pd   -0.11350   -0.00406   -0.07931
  8 Pd    0.29226    0.13972    0.11249
  9 Au   -0.07125   -0.15686    0.24278
 10 Pd   -0.03581   -0.05201    0.25824
 11 Pd    0.06020    0.06905    0.22568
 12 Pd   -0.25729   -0.11900    0.09019
 13 Pd    0.02851    0.30703   -0.05403
 14 Pd    0.05012   -0.05982    0.15463
 15 Pd    0.12522    0.00720    0.03184
 16 Pd    0.01700    0.25882   -0.26094
 17 Pd   -0.05404   -0.18500    0.05549
 18 Pd    0.27115    0.24868    0.24457
 19 Pd    0.07107   -0.23893    0.40518
 20 Pd   -0.10687   -0.00619   -0.08435
 21 Pd   -0.04157    0.06924   -0.09987
 22 Au   -0.23593    0.20627    0.50535
 23 Pd    0.11119    0.13379   -0.26381
 24 Pd    0.06535    0.06703    0.12536
 25 Pd   -0.15706   -0.13466   -0.04495
 26 Pd   -0.08132   -0.01788   -0.12529
 27 Au   -0.06332    0.03455   -0.48401
 28 Pd    0.07761   -0.09354   -0.04690
 29 Pd   -0.00961   -0.07923    0.17496
 30 Pd   -0.20406    0.01065    0.15944
 31 Pd    0.05965    0.08285    0.10132
 32 Au    0.14915   -0.09941   -0.15256
 33 Pd   -0.23485   -0.06315   -0.25977
 34 Au    0.10484   -0.07461    0.12548
 35 Pd    0.25804    0.03417    0.39982
 36 Pd   -0.08658   -0.19823   -0.10066
 37 Pd   -0.11704   -0.15426   -0.28044
 38 Pd   -0.06619   -0.02034   -0.40088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309831    0.010649   10.114448    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080382    2.187410   10.096133    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580799    4.042665   10.891365    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.810432    1.836988   10.828259    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.261639    3.647252   11.649192    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482604    1.466752   11.683360    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963741    3.303574   12.522729    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165714    1.098700   12.518759    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719209    2.944921   13.357163    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.888026    0.717051   13.370192    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378651    2.559379   14.190964    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593419    0.373273   14.187708    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048751    2.186312   14.993384    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282499    0.030703   14.978962    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797579    1.825861   15.819053    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599922    4.030774   15.806773    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486516    1.491356   16.596721    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.274244    3.645186   16.628364    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204180    1.123974   17.466497    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979004    3.273425   17.482558    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884464    0.732118   18.252830    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685827    2.937873   18.251279    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.563806    0.386996   19.131025    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.393351    2.577959   19.054109    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875848    4.403127   10.081550    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.648439    6.581169   10.064519    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.374100    6.226479   10.875710    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.068149    5.865353   11.659063    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.774490    5.486175   12.522000    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483855    5.121237   13.363411    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.156658    4.763857   14.181083    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.670110    6.602920   14.994496    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.884228    4.386482   14.969109    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.358747    6.221952   15.777612    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.084964    5.854437   16.635363    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.792533    5.498946   17.482023    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476158    5.109338   18.251199    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.165360    4.747366   19.052447    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.965278    6.958970   19.040403    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 06:09:38  -115.404185  -1.58
iter:   2 06:10:30  -132.868032  -1.57  -1.99
iter:   3 06:11:22  -114.511115  -2.14  -1.59
iter:   4 06:12:14  -112.653712  -2.49  -2.11
iter:   5 06:13:05  -112.601802  -3.10  -2.49
iter:   6 06:13:58  -112.523221c -3.30  -2.53
iter:   7 06:14:50  -112.498236c -3.90  -2.73
iter:   8 06:15:43  -112.471875c -3.73  -2.78
iter:   9 06:16:34  -112.477755c -4.46  -3.01
iter:  10 06:17:26  -112.466911c -4.65  -3.01
iter:  11 06:18:19  -112.465646c -4.53  -3.19
iter:  12 06:19:11  -112.467621c -4.93  -3.35
iter:  13 06:20:04  -112.466167c -5.31  -3.41
iter:  14 06:20:55  -112.465777c -5.32  -3.38
iter:  15 06:21:47  -112.464838c -5.29  -3.64
iter:  16 06:22:39  -112.465480c -5.67  -3.73
iter:  17 06:23:31  -112.464920c -6.01  -3.76
iter:  18 06:24:22  -112.464785c -6.07  -3.86
iter:  19 06:25:15  -112.465061c -6.46  -3.97
iter:  20 06:26:09  -112.464485c -6.28  -3.93
iter:  21 06:27:02  -112.464585c -6.71  -4.09c
iter:  22 06:27:54  -112.464429c -6.58  -4.22c
iter:  23 06:28:46  -112.464602c -7.08  -4.31c
iter:  24 06:29:37  -112.464571c -7.07  -4.51c
iter:  25 06:30:30  -112.464576c -7.49c -4.66c

Converged after 25 iterations.

Dipole moment: (-1.013398, -2.287709, 0.265531) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.731211
Potential:      +22.658784
External:        +0.000000
XC:             +60.770726
Entropy (-ST):   -2.264617
Local:           -3.030567
--------------------------
Free energy:   -113.596885
Extrapolated:  -112.464576

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.39380    1.44675
  0   293     -0.37543    1.37031
  0   294     -0.34344    1.22492
  0   295     -0.32833    1.15207

  1   292     -0.36082    1.30564
  1   293     -0.35376    1.27329
  1   294     -0.33070    1.16364
  1   295     -0.30738    1.04851


Fermi level: -0.29768

No gap

Forces in eV/Ang:
  0 Pd    0.21777    0.10530    0.11802
  1 Pd    0.12162   -0.07132    0.12898
  2 Pd   -0.03446    0.07530    0.01109
  3 Au    0.07305   -0.04887   -0.17378
  4 Au   -0.11300   -0.00158   -0.23588
  5 Pd   -0.11940    0.02896   -0.09982
  6 Pd   -0.03684   -0.03185    0.02754
  7 Pd   -0.02613    0.06178    0.11299
  8 Pd    0.06265   -0.10960   -0.06335
  9 Au    0.06517    0.10455   -0.09281
 10 Pd    0.04156    0.05289   -0.10430
 11 Pd    0.04252   -0.02056   -0.05007
 12 Pd   -0.02743    0.03892    0.03847
 13 Pd    0.01112   -0.05147   -0.00193
 14 Pd   -0.02917    0.04886    0.05207
 15 Pd   -0.02531    0.04686    0.04344
 16 Pd   -0.01635   -0.08592    0.10700
 17 Pd    0.07119    0.01285   -0.02955
 18 Pd    0.10469    0.04164    0.14802
 19 Pd    0.09088   -0.02107    0.18734
 20 Pd    0.03497   -0.05330    0.03809
 21 Pd   -0.01021   -0.01233   -0.02198
 22 Au   -0.15472    0.09730    0.11457
 23 Pd    0.01020    0.00115   -0.14430
 24 Pd    0.04922   -0.02761    0.02947
 25 Pd    0.04731   -0.01246    0.02133
 26 Pd   -0.12079    0.07462   -0.01360
 27 Au   -0.21192   -0.09863   -0.01968
 28 Pd   -0.04895   -0.00494    0.02954
 29 Pd    0.09242   -0.07260   -0.03362
 30 Pd   -0.01076    0.00462   -0.06736
 31 Pd   -0.10830   -0.02938    0.12426
 32 Au   -0.03413   -0.00712    0.08642
 33 Pd    0.04768    0.03306    0.10117
 34 Au    0.01795    0.03780   -0.08503
 35 Pd    0.08810   -0.02155    0.16758
 36 Pd    0.00584   -0.02808   -0.07793
 37 Pd   -0.09608   -0.07219   -0.17098
 38 Pd   -0.07182    0.01046   -0.23731

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.344734    0.026545   10.140597    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097150    2.175751   10.119106    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574822    4.055274   10.893538    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.824066    1.832121   10.791476    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.242944    3.642965   11.605022    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467034    1.470712   11.664806    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957077    3.301124   12.525208    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159603    1.106371   12.531000    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.734362    2.934609   13.351992    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.894451    0.726301   13.364556    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382989    2.564739   14.184268    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600266    0.372405   14.187024    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.038900    2.188248   15.000468    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284607    0.031866   14.977374    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795157    1.830519   15.829450    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599853    4.036848   15.813030    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484882    1.486986   16.603691    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281855    3.642200   16.626027    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.224095    1.135400   17.491202    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992204    3.264830   17.516204    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886204    0.725260   18.255523    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683508    2.938044   18.246029    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.538473    0.404367   19.158010    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.397401    2.581432   19.029393    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883665    4.401321   10.088376    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650484    6.576251   10.066085    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.356883    6.235421   10.870882    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.039914    5.853806   11.644547    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.770264    5.483226   12.524549    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495242    5.110134   13.363534    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.150228    4.764704   14.176576    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657971    6.601285   15.012649    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.883644    4.383114   14.976184    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.358902    6.224539   15.783877    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.089830    5.857335   16.627789    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.810036    5.497085   17.513051    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474739    5.100874   18.238892    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150362    4.734447   19.023961    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.954596    6.959780   19.000577    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 06:31:47  -114.833943  -1.93
iter:   2 06:32:40  -133.837484  -1.58  -2.03
iter:   3 06:33:32  -114.702815  -2.11  -1.59
iter:   4 06:34:24  -112.716360  -2.59  -2.13
iter:   5 06:35:18  -112.609600  -3.21  -2.63
iter:   6 06:36:13  -112.593573c -3.88  -2.74
iter:   7 06:37:07  -112.564602c -4.39  -2.86
iter:   8 06:38:00  -112.558092c -4.23  -3.04
iter:   9 06:38:54  -112.557023c -4.60  -3.21
iter:  10 06:39:47  -112.555506c -5.09  -3.34
iter:  11 06:40:42  -112.554707c -5.07  -3.43
iter:  12 06:41:37  -112.554716c -5.19  -3.57
iter:  13 06:42:33  -112.554545c -5.72  -3.76
iter:  14 06:43:30  -112.554940c -5.99  -3.69
iter:  15 06:44:27  -112.554324c -5.98  -3.94
iter:  16 06:45:23  -112.554563c -6.24  -4.01c
iter:  17 06:46:19  -112.554545c -6.58  -4.16c
iter:  18 06:47:15  -112.554533c -6.83  -4.18c
iter:  19 06:48:11  -112.554511c -6.90  -4.27c
iter:  20 06:49:08  -112.554328c -6.88  -4.37c
iter:  21 06:50:06  -112.554519c -7.46c -4.39c

Converged after 21 iterations.

Dipole moment: (-0.666180, -2.803642, 0.327669) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -192.118363
Potential:      +22.836050
External:        +0.000000
XC:             +60.871316
Entropy (-ST):   -2.253148
Local:           -3.016949
--------------------------
Free energy:   -113.681093
Extrapolated:  -112.554519

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.40370    1.44832
  0   293     -0.38506    1.37086
  0   294     -0.34952    1.20860
  0   295     -0.33724    1.14917

  1   292     -0.36980    1.30325
  1   293     -0.36011    1.25865
  1   294     -0.33603    1.14326
  1   295     -0.31431    1.03563


Fermi level: -0.30718

No gap

Forces in eV/Ang:
  0 Pd    0.09215    0.04974    0.04430
  1 Pd    0.11654   -0.01255    0.04381
  2 Pd   -0.04972    0.02602   -0.01481
  3 Au    0.02413   -0.01447   -0.06617
  4 Au   -0.03115   -0.01257   -0.11881
  5 Pd   -0.01992   -0.03136   -0.04208
  6 Pd    0.00656    0.00285    0.04291
  7 Pd   -0.03814    0.00298    0.13820
  8 Pd   -0.06499   -0.04076   -0.02132
  9 Au    0.00585    0.03932    0.02011
 10 Pd    0.01106    0.01075   -0.06600
 11 Pd   -0.00082   -0.00211   -0.02594
 12 Pd    0.07765    0.01706    0.04283
 13 Pd   -0.00673   -0.06684    0.01070
 14 Pd   -0.03593   -0.00799   -0.04571
 15 Pd   -0.01970   -0.02046   -0.04497
 16 Pd    0.01370   -0.07525    0.04250
 17 Pd    0.05246    0.02298   -0.13160
 18 Pd    0.02945   -0.00595    0.00563
 19 Pd    0.04306    0.08258    0.06276
 20 Pd    0.04542   -0.03595    0.07804
 21 Pd    0.02029   -0.02168    0.04084
 22 Au   -0.03631   -0.00033    0.03747
 23 Pd   -0.05275   -0.05099   -0.03319
 24 Pd   -0.00255   -0.01500    0.02684
 25 Pd    0.08180    0.01935    0.06172
 26 Pd   -0.07505    0.04661   -0.00573
 27 Au   -0.07204   -0.03877    0.02101
 28 Pd   -0.04913    0.04402    0.07718
 29 Pd   -0.00847    0.06291   -0.02175
 30 Pd    0.04539   -0.00729   -0.07909
 31 Pd   -0.01879   -0.01411   -0.01987
 32 Au   -0.02386   -0.03613    0.07620
 33 Pd    0.06482    0.03974    0.05849
 34 Au   -0.00268    0.01329   -0.09830
 35 Pd   -0.04338   -0.03047    0.05752
 36 Pd    0.04778    0.02573   -0.00866
 37 Pd   -0.04210    0.03140   -0.07656
 38 Pd   -0.09582    0.00815   -0.06144

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.371393    0.039399   10.159984    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119208    2.169368   10.135177    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565202    4.064083   10.892412    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.833566    1.829385   10.764164    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.231038    3.637859   11.568365    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459642    1.467460   11.650578    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955142    3.301677   12.531527    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150991    1.108838   12.553134    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732966    2.927764   13.348984    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.896118    0.732427   13.369057    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385293    2.567067   14.176326    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602797    0.372761   14.186046    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.044012    2.189678   15.009715    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284586    0.026581   14.977775    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789993    1.829867   15.827736    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598634    4.035663   15.808698    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486623    1.478360   16.608300    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290755    3.642280   16.607231    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.237272    1.140891   17.501923    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002905    3.271231   17.539645    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891807    0.718152   18.266358    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685247    2.935880   18.249159    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.523291    0.411736   19.177307    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392382    2.576802   19.014466    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886280    4.399547   10.095716    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660738    6.575938   10.074782    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.340364    6.244315   10.867117    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.021056    5.845543   11.637317    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.763071    5.487522   12.535707    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497007    5.115102   13.362719    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.152336    4.764028   14.166071    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652738    6.599891   15.016065    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.881999    4.375721   14.987065    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.365194    6.230127   15.790603    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.092134    5.859063   16.613250    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.811937    5.492649   17.534956    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480083    5.099683   18.232986    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.138711    4.733424   19.001567    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.937077    6.960906   18.975696    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 06:51:28  -112.764014  -2.25
iter:   2 06:52:23  -113.210254  -2.84  -2.58
iter:   3 06:53:18  -112.932032  -3.14  -2.33
iter:   4 06:54:14  -112.603535  -3.70  -2.45
iter:   5 06:55:09  -112.599317  -4.24  -3.07
iter:   6 06:56:03  -112.596630c -4.49  -3.16
iter:   7 06:56:56  -112.596014c -4.55  -3.27
iter:   8 06:57:50  -112.595420c -4.93  -3.42
iter:   9 06:58:44  -112.597200c -5.20  -3.52
iter:  10 06:59:37  -112.596181c -5.19  -3.53
iter:  11 07:00:31  -112.594297c -5.51  -3.38
iter:  12 07:01:25  -112.594199c -5.85  -3.81
iter:  13 07:02:20  -112.594160c -6.09  -3.89
iter:  14 07:03:14  -112.594215c -6.12  -4.00c
iter:  15 07:04:09  -112.594292c -6.33  -4.22c
iter:  16 07:05:03  -112.594020c -6.75  -4.28c
iter:  17 07:05:57  -112.594324c -6.88  -4.13c
iter:  18 07:06:52  -112.594249c -7.30  -4.31c
iter:  19 07:07:45  -112.594239c -7.21  -4.38c
iter:  20 07:08:39  -112.594241c -7.23  -4.49c
iter:  21 07:09:37  -112.594226c -7.51c -4.64c

Converged after 21 iterations.

Dipole moment: (-0.554088, -2.984169, 0.350265) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -192.521915
Potential:      +23.125799
External:        +0.000000
XC:             +60.914013
Entropy (-ST):   -2.242763
Local:           -2.990742
--------------------------
Free energy:   -113.715607
Extrapolated:  -112.594226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41504    1.45357
  0   293     -0.39463    1.36888
  0   294     -0.35962    1.20893
  0   295     -0.34714    1.14855

  1   292     -0.37872    1.29824
  1   293     -0.37123    1.26375
  1   294     -0.34227    1.12467
  1   295     -0.32147    1.02132


Fermi level: -0.31721

No gap

Forces in eV/Ang:
  0 Pd    0.02488    0.01142    0.00425
  1 Pd    0.05587    0.00955    0.00882
  2 Pd   -0.02742   -0.01880    0.00314
  3 Au    0.03013    0.00344    0.00460
  4 Au   -0.00704   -0.01948   -0.03133
  5 Pd    0.01405   -0.01632   -0.00570
  6 Pd    0.00633    0.00037    0.01394
  7 Pd   -0.00695    0.01711    0.05075
  8 Pd   -0.04505    0.01505   -0.04313
  9 Au   -0.02233    0.02292   -0.01242
 10 Pd   -0.01686    0.01349   -0.05752
 11 Pd   -0.00310    0.01327   -0.02263
 12 Pd    0.04012   -0.00750    0.02726
 13 Pd   -0.01028   -0.02291    0.01719
 14 Pd    0.01210   -0.02844    0.02105
 15 Pd    0.00597   -0.02798   -0.02385
 16 Pd    0.00906   -0.00448   -0.00928
 17 Pd   -0.00437   -0.00241   -0.07538
 18 Pd    0.01896   -0.00540   -0.04240
 19 Pd    0.01072    0.04711    0.02312
 20 Pd   -0.00677   -0.00181    0.03958
 21 Pd    0.02511   -0.00973    0.02137
 22 Au    0.01985   -0.03009    0.00813
 23 Pd   -0.03310   -0.01497   -0.00932
 24 Pd   -0.02076    0.01906    0.01556
 25 Pd    0.03575    0.02928    0.06275
 26 Pd   -0.00004   -0.00078   -0.00017
 27 Au   -0.00780   -0.00765    0.00762
 28 Pd   -0.03513    0.01620    0.04226
 29 Pd   -0.00923    0.01914   -0.02404
 30 Pd    0.00478   -0.01996   -0.08759
 31 Pd    0.01475   -0.03384    0.02861
 32 Au    0.01594   -0.00763    0.04565
 33 Pd    0.02215    0.00575    0.00646
 34 Au   -0.01266    0.00437   -0.04792
 35 Pd   -0.03590   -0.00994   -0.00778
 36 Pd    0.01171   -0.00078   -0.00812
 37 Pd   -0.01186    0.03681   -0.01987
 38 Pd   -0.06865    0.00273    0.04064

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.384195    0.045291   10.168160    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.133010    2.168039   10.142484    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.558759    4.064761   10.892909    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.841384    1.829031   10.754232    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.225468    3.633271   11.550997    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458640    1.464950   11.644558    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954786    3.301806   12.534817    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147420    1.112368   12.565422    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728709    2.927968   13.342306    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.893731    0.737172   13.368469    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383709    2.569718   14.166978    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603670    0.374794   14.183346    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048912    2.188744   15.016233    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283438    0.023392   14.979923    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790564    1.826050   15.831696    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599585    4.032131   15.805198    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488126    1.476404   16.607780    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292451    3.641139   16.593027    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.245126    1.143017   17.501167    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007922    3.277521   17.551760    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891828    0.715848   18.273974    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688726    2.934328   18.251963    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.520012    0.411235   19.186229    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.387509    2.574524   19.007183    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884836    4.401862   10.100321    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667432    6.579069   10.085185    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.335266    6.246735   10.865531    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.013487    5.841905   11.634164    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.756640    5.490071   12.543856    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497079    5.117502   13.359776    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.152227    4.761246   14.151960    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652819    6.595046   15.022629    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.884267    4.372588   14.995715    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.368815    6.232080   15.792619    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.091599    5.860047   16.603429    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.809709    5.490327   17.542249    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482379    5.097982   18.229278    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.133048    4.736677   18.990948    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.922944    6.961519   18.971550    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 07:10:58  -112.625965  -2.75
iter:   2 07:11:52  -112.774821  -3.55  -3.02
iter:   3 07:12:47  -112.616279c -3.93  -2.60
iter:   4 07:13:43  -112.609531c -4.47  -3.11
iter:   5 07:14:37  -112.607930c -4.81  -3.34
iter:   6 07:15:31  -112.607147c -4.90  -3.42
iter:   7 07:16:27  -112.606911c -5.13  -3.57
iter:   8 07:17:22  -112.607459c -5.53  -3.71
iter:   9 07:18:16  -112.607122c -5.61  -3.78
iter:  10 07:19:10  -112.606912c -5.80  -3.54
iter:  11 07:20:02  -112.606765c -6.03  -3.96
iter:  12 07:21:01  -112.606626c -6.23  -4.03c
iter:  13 07:21:56  -112.606544c -6.61  -4.16c
iter:  14 07:22:49  -112.606639c -6.73  -4.26c
iter:  15 07:23:42  -112.606299c -6.73  -4.32c
iter:  16 07:24:37  -112.606555c -7.01  -4.19c
iter:  17 07:25:31  -112.606515c -7.26  -4.51c
iter:  18 07:26:24  -112.606507c -7.58c -4.58c

Converged after 18 iterations.

Dipole moment: (-0.610954, -2.998989, 0.350884) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.943252
Potential:      +22.581143
External:        +0.000000
XC:             +60.863125
Entropy (-ST):   -2.238706
Local:           -2.988170
--------------------------
Free energy:   -113.725860
Extrapolated:  -112.606507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41984    1.45638
  0   293     -0.39885    1.36945
  0   294     -0.36518    1.21599
  0   295     -0.35036    1.14430

  1   292     -0.38174    1.29334
  1   293     -0.37622    1.26790
  1   294     -0.34375    1.11178
  1   295     -0.32432    1.01513


Fermi level: -0.32130

No gap

Forces in eV/Ang:
  0 Pd    0.00583    0.00591    0.00761
  1 Pd    0.03198    0.00937    0.00106
  2 Pd   -0.01926   -0.00275    0.00284
  3 Au    0.01808    0.00623    0.01784
  4 Au    0.00884   -0.01125   -0.01147
  5 Pd    0.02278   -0.02363   -0.00306
  6 Pd    0.00990    0.00472    0.01063
  7 Pd   -0.00178    0.00592    0.01291
  8 Pd   -0.03829    0.01321   -0.02199
  9 Au   -0.00573    0.00174    0.01780
 10 Pd   -0.01779   -0.00045   -0.03621
 11 Pd   -0.01386    0.01582   -0.01595
 12 Pd    0.02732   -0.00580    0.02600
 13 Pd   -0.00787   -0.00056    0.00405
 14 Pd    0.00986   -0.02449    0.02599
 15 Pd    0.00962   -0.02665   -0.01236
 16 Pd    0.00682    0.00305   -0.01977
 17 Pd    0.00107   -0.00272   -0.03485
 18 Pd   -0.01100   -0.00588   -0.01351
 19 Pd   -0.00441    0.02238    0.01186
 20 Pd    0.00039    0.00442    0.02928
 21 Pd    0.01435   -0.01422    0.01058
 22 Au    0.00160   -0.01844   -0.01669
 23 Pd   -0.00646   -0.00165   -0.01460
 24 Pd   -0.01063    0.02534    0.01615
 25 Pd    0.01130    0.02073    0.05234
 26 Pd    0.01370   -0.01257    0.00624
 27 Au    0.01968    0.01397   -0.00529
 28 Pd   -0.02163    0.01505    0.03105
 29 Pd   -0.01637    0.02430   -0.02672
 30 Pd    0.00461   -0.01554   -0.05123
 31 Pd    0.03057   -0.01633    0.01901
 32 Au    0.00366   -0.01970    0.01881
 33 Pd    0.01262   -0.00398   -0.00539
 34 Au   -0.01841   -0.00035   -0.00833
 35 Pd   -0.03102    0.00385   -0.00300
 36 Pd   -0.00360   -0.00297   -0.01645
 37 Pd   -0.00973    0.01484   -0.01514
 38 Pd   -0.03506    0.00085    0.02483

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.398208    0.051742   10.177109    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.148118    2.166584   10.150483    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551707    4.065503   10.893453    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.849942    1.828644   10.743360    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.219370    3.628248   11.531984    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457543    1.462204   11.637967    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954397    3.301948   12.538419    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143511    1.116232   12.578872    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.724049    2.928192   13.334996    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891119    0.742365   13.367825    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381974    2.572620   14.156746    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604625    0.377018   14.180390    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054276    2.187721   15.023367    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282181    0.019901   14.982274    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791189    1.821872   15.836031    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600625    4.028264   15.801366    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489772    1.474263   16.607212    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294307    3.639889   16.577480    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.253723    1.145345   17.500340    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013414    3.284407   17.565021    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891850    0.713325   18.282310    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692535    2.932629   18.255032    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.516423    0.410688   19.195996    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382174    2.572031   18.999212    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883255    4.404396   10.105361    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674759    6.582497   10.096573    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.329687    6.249383   10.863795    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.005202    5.837922   11.630712    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749601    5.492862   12.552777    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497158    5.120129   13.356555    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.152107    4.758200   14.136512    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652907    6.589742   15.029814    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.886749    4.369158   15.005184    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372779    6.234218   15.794825    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.091014    5.861124   16.592679    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.807270    5.487785   17.550232    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484892    5.096119   18.225219    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.126848    4.740237   18.979325    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.907474    6.962189   18.967012    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 07:27:44  -112.699018  -2.67
iter:   2 07:28:38  -114.735307  -2.84  -2.70
iter:   3 07:29:32  -112.640326  -3.21  -2.07
iter:   4 07:30:25  -112.612604  -4.01  -2.98
iter:   5 07:31:18  -112.611253c -4.64  -3.29
iter:   6 07:32:13  -112.610316c -4.88  -3.33
iter:   7 07:33:07  -112.609677c -4.95  -3.48
iter:   8 07:34:00  -112.609502c -5.35  -3.64
iter:   9 07:34:52  -112.610446c -5.58  -3.79
iter:  10 07:35:46  -112.609090c -5.74  -3.75
iter:  11 07:36:39  -112.609274c -6.01  -3.98
iter:  12 07:37:31  -112.609252c -6.32  -4.11c
iter:  13 07:38:24  -112.609114c -6.53  -4.18c
iter:  14 07:39:16  -112.609173c -6.67  -4.31c
iter:  15 07:40:10  -112.609072c -6.89  -4.43c
iter:  16 07:41:03  -112.609186c -7.24  -4.50c
iter:  17 07:41:57  -112.609098c -7.54c -4.51c

Converged after 17 iterations.

Dipole moment: (-0.678413, -3.018544, 0.352648) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.537577
Potential:      +22.211696
External:        +0.000000
XC:             +60.807661
Entropy (-ST):   -2.233917
Local:           -2.973920
--------------------------
Free energy:   -113.726057
Extrapolated:  -112.609098

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42476    1.45984
  0   293     -0.40321    1.37083
  0   294     -0.37097    1.22430
  0   295     -0.35325    1.13869

  1   292     -0.38471    1.28848
  1   293     -0.38114    1.27200
  1   294     -0.34503    1.09817
  1   295     -0.32680    1.00731


Fermi level: -0.32533

No gap

Forces in eV/Ang:
  0 Pd   -0.02760   -0.00410   -0.00159
  1 Pd   -0.02138    0.01547   -0.01100
  2 Pd    0.01285    0.00915    0.00179
  3 Au    0.00900    0.00701    0.03337
  4 Au    0.02495    0.00083    0.00698
  5 Pd    0.03073   -0.01949    0.01439
  6 Pd    0.01007    0.01078    0.00067
  7 Pd    0.01507   -0.00882   -0.05637
  8 Pd   -0.01844    0.01554    0.01691
  9 Au    0.00753   -0.02508    0.05829
 10 Pd   -0.02116   -0.01975    0.00472
 11 Pd   -0.02261    0.01671   -0.00534
 12 Pd    0.00371   -0.00799   -0.00607
 13 Pd   -0.00399    0.03372   -0.01383
 14 Pd    0.00525   -0.01058    0.01442
 15 Pd    0.01220   -0.01979    0.00112
 16 Pd    0.00796    0.02287   -0.03761
 17 Pd   -0.00442    0.00061    0.03449
 18 Pd   -0.05630   -0.01285    0.01176
 19 Pd   -0.02178   -0.01977   -0.02297
 20 Pd    0.00388    0.02091    0.00783
 21 Pd   -0.00903   -0.01178   -0.00502
 22 Au   -0.02303   -0.00249   -0.04807
 23 Pd    0.03159    0.01780   -0.01020
 24 Pd    0.00232    0.02537    0.00974
 25 Pd   -0.03446    0.00270    0.02621
 26 Pd    0.05180   -0.03910    0.01582
 27 Au    0.04662    0.03799   -0.01656
 28 Pd    0.00868    0.00935   -0.00351
 29 Pd   -0.02644    0.02339   -0.01973
 30 Pd    0.00329   -0.00450    0.01841
 31 Pd    0.04642    0.00661   -0.01001
 32 Au   -0.01082   -0.03088   -0.01644
 33 Pd   -0.00575   -0.02878   -0.03340
 34 Au   -0.01902   -0.01097    0.03647
 35 Pd   -0.01566    0.02108   -0.01343
 36 Pd   -0.03241   -0.00372   -0.02568
 37 Pd    0.00271   -0.01224    0.00180
 38 Pd    0.02912   -0.00546    0.01944

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.391285    0.048555   10.172688    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.140654    2.167303   10.146531    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.555191    4.065136   10.893184    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.845714    1.828835   10.748731    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.222383    3.630730   11.541377    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458085    1.463561   11.641223    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954589    3.301878   12.536639    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145442    1.114323   12.572227    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726351    2.928081   13.338608    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.892410    0.739800   13.368143    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382831    2.571186   14.161801    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604153    0.375919   14.181851    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051626    2.188227   15.019842    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282802    0.021626   14.981113    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790880    1.823936   15.833889    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600111    4.030174   15.803259    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488959    1.475320   16.607493    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293390    3.640507   16.585161    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.249476    1.144195   17.500749    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010701    3.281005   17.558469    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891839    0.714571   18.278192    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690653    2.933468   18.253516    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.518196    0.410958   19.191171    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384810    2.573263   19.003150    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884036    4.403144   10.102871    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671139    6.580804   10.090947    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.332443    6.248074   10.864652    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.009295    5.839890   11.632418    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753078    5.491483   12.548370    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497119    5.118831   13.358146    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.152166    4.759705   14.144144    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652864    6.592362   15.026264    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.885523    4.370852   15.000506    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.370821    6.233162   15.793735    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.091303    5.860592   16.597990    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.808475    5.489041   17.546288    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483650    5.097039   18.227224    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.129911    4.738478   18.985067    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.915117    6.961858   18.969254    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 07:43:18  -112.648831  -3.28
iter:   2 07:44:13  -113.499522  -3.30  -2.92
iter:   3 07:45:08  -112.611371  -3.65  -2.22
iter:   4 07:46:03  -112.611239  -4.55  -3.43
iter:   5 07:46:58  -112.609937c -5.28  -3.50
iter:   6 07:47:53  -112.609149c -5.48  -3.65
iter:   7 07:48:48  -112.609338c -5.58  -3.81
iter:   8 07:49:44  -112.609165c -6.04  -4.00c
iter:   9 07:50:39  -112.609307c -6.07  -4.07c
iter:  10 07:51:34  -112.609138c -6.50  -4.28c
iter:  11 07:52:30  -112.609252c -6.80  -4.29c
iter:  12 07:53:26  -112.609347c -6.90  -4.42c
iter:  13 07:54:24  -112.609248c -7.22  -4.50c
iter:  14 07:55:21  -112.609307c -7.30  -4.68c
iter:  15 07:56:16  -112.609284c -7.56c -4.77c

Converged after 15 iterations.

Dipole moment: (-0.645566, -3.008781, 0.352109) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.856584
Potential:      +22.506856
External:        +0.000000
XC:             +60.856440
Entropy (-ST):   -2.236250
Local:           -2.997871
--------------------------
Free energy:   -113.727409
Extrapolated:  -112.609284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42320    1.45817
  0   293     -0.40193    1.37019
  0   294     -0.36894    1.22003
  0   295     -0.35270    1.14155

  1   292     -0.38406    1.29069
  1   293     -0.37960    1.27014
  1   294     -0.34525    1.10484
  1   295     -0.32643    1.01116


Fermi level: -0.32420

No gap

Forces in eV/Ang:
  0 Pd   -0.00584    0.00008    0.00155
  1 Pd    0.01135    0.01190   -0.00738
  2 Pd   -0.00205    0.00010   -0.00535
  3 Au    0.01470    0.00356    0.01853
  4 Au    0.01602   -0.00386   -0.00293
  5 Pd    0.02095   -0.01710    0.00299
  6 Pd    0.01037    0.00791    0.00831
  7 Pd    0.00662   -0.00090   -0.01604
  8 Pd   -0.02957    0.01468    0.00002
  9 Au    0.00064   -0.01210    0.04200
 10 Pd   -0.01805   -0.00926   -0.01553
 11 Pd   -0.01945    0.01608   -0.01000
 12 Pd    0.01547   -0.00833    0.00567
 13 Pd   -0.00564    0.01528   -0.00091
 14 Pd    0.00745   -0.01971    0.01685
 15 Pd    0.01205   -0.02386   -0.00878
 16 Pd    0.00809    0.01228   -0.02804
 17 Pd   -0.00207   -0.00083   -0.00345
 18 Pd   -0.02932   -0.00855   -0.00150
 19 Pd   -0.01024    0.00184   -0.00382
 20 Pd    0.00291    0.01344    0.02626
 21 Pd    0.00223   -0.01361    0.01262
 22 Au   -0.00938   -0.00999   -0.02853
 23 Pd    0.00882    0.00548   -0.01111
 24 Pd   -0.00204    0.01994    0.00871
 25 Pd   -0.00642    0.01365    0.03451
 26 Pd    0.03277   -0.02379    0.00392
 27 Au    0.03056    0.02408   -0.00886
 28 Pd   -0.00695    0.01327    0.01678
 29 Pd   -0.02271    0.02523   -0.02024
 30 Pd    0.00403   -0.00930   -0.01452
 31 Pd    0.03781   -0.00569    0.00627
 32 Au   -0.00391   -0.02426    0.00082
 33 Pd    0.00476   -0.01702   -0.02252
 34 Au   -0.01824   -0.00493    0.01403
 35 Pd   -0.02311    0.01017   -0.00522
 36 Pd   -0.01729   -0.00127   -0.01721
 37 Pd   -0.00319    0.00554   -0.00906
 38 Pd   -0.00607   -0.00146    0.02382

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.438    22.438   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    114.907   114.907   1.4% ||
Hamiltonian:                                17.550     0.075   0.0% |
 Atomic:                                     3.379     2.147   0.0% |
  XC Correction:                             1.232     1.232   0.0% |
 Calculate atomic Hamiltonians:              8.730     8.730   0.1% |
 Communicate:                                0.163     0.163   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 5.141     5.141   0.1% |
LCAO initialization:                        65.680     0.402   0.0% |
 LCAO eigensolver:                           5.761     0.002   0.0% |
  Calculate projections:                     0.050     0.050   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.536     0.536   0.0% |
  Orbital Layouts:                           0.307     0.307   0.0% |
  Potential matrix:                          4.791     4.791   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              57.757    57.757   0.7% |
 Set positions (LCAO WFS):                   1.760     0.597   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.751     0.751   0.0% |
  ST tci:                                    0.320     0.320   0.0% |
  mktci:                                     0.089     0.089   0.0% |
PWDescriptor:                                0.490     0.490   0.0% |
Redistribute:                                0.230     0.230   0.0% |
SCF-cycle:                                8091.994   276.265   3.3% ||
 Davidson:                                6885.210  1435.251  17.2% |------|
  Apply H:                                 604.739   592.588   7.1% |--|
   HMM T:                                   12.150    12.150   0.1% |
  Subspace diag:                          1164.491     0.041   0.0% |
   calc_h_matrix:                          817.780   212.803   2.5% ||
    Apply H:                               604.976   592.065   7.1% |--|
     HMM T:                                 12.911    12.911   0.2% |
   diagonalize:                             21.110    21.110   0.3% |
   rotate_psi:                             325.560   325.560   3.9% |-|
  calc. matrices:                         2526.317  1333.883  16.0% |-----|
   Apply H:                               1192.434  1168.136  14.0% |-----|
    HMM T:                                  24.299    24.299   0.3% |
  diagonalize:                             496.046   496.046   5.9% |-|
  rotate_psi:                              658.366   658.366   7.9% |--|
 Density:                                  531.356     0.008   0.0% |
  Atomic density matrices:                   1.619     1.619   0.0% |
  Mix:                                     211.599   211.599   2.5% ||
  Multipole moments:                         0.163     0.163   0.0% |
  Pseudo density:                          317.968   317.960   3.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              370.340     1.828   0.0% |
  Atomic:                                   63.545    37.766   0.5% |
   XC Correction:                           25.779    25.779   0.3% |
  Calculate atomic Hamiltonians:           189.146   189.146   2.3% ||
  Communicate:                               4.292     4.292   0.1% |
  Poisson:                                   1.403     1.403   0.0% |
  XC 3D grid:                              110.126   110.126   1.3% ||
 Orthonormalize:                            28.822     0.003   0.0% |
  calc_s_matrix:                             4.934     4.934   0.1% |
  inverse-cholesky:                          0.460     0.460   0.0% |
  projections:                              15.687    15.687   0.2% |
  rotate_psi_s:                              7.737     7.737   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      43.505    43.505   0.5% |
-------------------------------------------------------------------
Total:                                              8356.795 100.0%

Memory usage: 928.30 MiB
Date: Mon Mar 27 07:56:33 2023
