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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 07:10:24 2023
Arch:   x86_64
Pid:    69131
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.06 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074481    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 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 07:12:38  -145.182257
iter:   2 07:13:26  -135.530407  -1.32  -1.20
iter:   3 07:14:14  -132.186362  -1.50  -1.27
iter:   4 07:15:02  -165.544284  -0.70  -1.30
iter:   5 07:15:48  -123.691001  -0.90  -1.28
iter:   6 07:16:36  -116.776738  -1.77  -1.75
iter:   7 07:17:23  -115.837479  -2.28  -1.79
iter:   8 07:18:09  -114.351663  -1.89  -1.83
iter:   9 07:18:56  -112.591381  -2.33  -1.87
iter:  10 07:19:43  -112.309197  -2.91  -2.04
iter:  11 07:20:30  -112.387561c -2.80  -2.09
iter:  12 07:21:17  -112.228427c -3.29  -2.17
iter:  13 07:22:04  -112.281212c -3.13  -2.25
iter:  14 07:22:44  -112.410550c -3.52  -2.31
iter:  15 07:23:30  -112.240007c -3.20  -2.32
iter:  16 07:24:15  -112.041857  -3.06  -2.43
iter:  17 07:25:01  -112.012620c -3.97  -2.80
iter:  18 07:25:48  -112.003868c -4.35  -2.99
iter:  19 07:26:34  -112.002533c -4.36  -3.11
iter:  20 07:27:20  -112.002587c -4.92  -3.22
iter:  21 07:28:05  -112.008795c -5.15  -3.26
iter:  22 07:28:53  -112.005966c -5.04  -3.15
iter:  23 07:29:40  -112.002703c -5.03  -3.22
iter:  24 07:30:25  -112.002225c -5.60  -3.59
iter:  25 07:31:11  -112.002223c -6.16  -3.81
iter:  26 07:31:58  -112.002122c -6.20  -3.89
iter:  27 07:32:45  -112.002105c -6.19  -4.06c
iter:  28 07:33:32  -112.002149c -6.93  -4.23c
iter:  29 07:34:18  -112.002213c -6.96  -4.22c
iter:  30 07:35:06  -112.002143c -7.05  -4.11c
iter:  31 07:35:51  -112.002194c -7.10  -4.34c
iter:  32 07:36:36  -112.002184c -7.42c -4.52c

Converged after 32 iterations.

Dipole moment: (-0.473062, 0.352657, 0.015727) |e|*Ang

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

Kinetic:       -184.195211
Potential:      +19.797173
External:        +0.000000
XC:             +56.283204
Entropy (-ST):   -2.171730
Local:           -2.801485
--------------------------
Free energy:   -113.088049
Extrapolated:  -112.002184

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38408    1.42477
  0   291     -0.35724    1.30887
  0   292     -0.31594    1.11235
  0   293     -0.30571    1.06157

  1   290     -0.35838    1.31402
  1   291     -0.33227    1.19206
  1   292     -0.31248    1.09523
  1   293     -0.29463    1.00626


Fermi level: -0.29338

No gap

Forces in eV/Ang:
  0 Pd    0.19880    0.08994    0.53568
  1 Au    0.04121   -0.01453   -0.03027
  2 Pd   -0.00674   -0.11193    0.02511
  3 Pd    0.11889    0.11788    0.06855
  4 Pd   -0.13647   -0.11362   -0.25117
  5 Pd   -0.00618    0.10154   -0.19304
  6 Pd   -0.01727   -0.10185   -0.00268
  7 Pd   -0.16352    0.13636   -0.12946
  8 Pd    0.06387   -0.21911   -0.07579
  9 Pd    0.01487    0.23737    0.16403
 10 Pd   -0.04476   -0.02657   -0.05998
 11 Pd   -0.12991    0.22540    0.11768
 12 Pd    0.12236   -0.01954    0.00874
 13 Au   -0.01549    0.31380    0.10918
 14 Pd   -0.08120   -0.05886   -0.21089
 15 Au    0.10833   -0.13902   -0.10786
 16 Pd    0.00003   -0.06051    0.13296
 17 Pd    0.21107   -0.06312    0.23956
 18 Pd    0.00874    0.35198    0.30890
 19 Pd   -0.11989    0.00139    0.23178
 20 Au    0.07253    0.27807    0.43970
 21 Pd    0.05769   -0.18222    0.10222
 22 Pd    0.16955   -0.00957   -0.06756
 23 Pd    0.01908   -0.01298   -0.26545
 24 Pd   -0.02436    0.01796    0.10122
 25 Pd   -0.03203   -0.09659   -0.05605
 26 Au    0.08349   -0.05076   -0.44840
 27 Pd   -0.18143   -0.06911   -0.55656
 28 Au    0.12618   -0.12326   -0.16755
 29 Pd    0.01427   -0.04530    0.03967
 30 Au   -0.12337   -0.18462    0.04244
 31 Pd    0.11523    0.22089   -0.22988
 32 Pd   -0.06721   -0.32127   -0.01854
 33 Pd    0.16102    0.11031   -0.06043
 34 Pd   -0.06542    0.00024    0.34973
 35 Au   -0.23946   -0.00799    0.75980
 36 Pd    0.28319   -0.15695    0.16454
 37 Pd   -0.16121    0.01195   -0.47430
 38 Pd   -0.37495   -0.02167   -0.50551

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299529    0.008994   10.122582    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.078603    2.196759   10.065987    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586726    4.018862   10.890750    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804456    1.843632   10.895094    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266001    3.652325   11.682348    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484198    1.475629   11.688160    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970170    3.287133   12.526422    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160713    1.112742   12.513744    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696371    2.909039   13.338336    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896638    0.756474   13.362318    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377757    2.561924   14.159142    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574409    0.388908   14.176908    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086718    2.196258   14.985240    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278100    0.031380   14.995284    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784447    1.825957   15.782501    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.598233    4.016153   15.792805    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484819    1.459423   16.636112    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300756    3.657374   16.646772    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177939    1.134304   17.472931    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.959909    3.297457   17.465219    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.902404    0.760544   18.305236    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695753    2.912727   18.271489    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.604355    0.365412   19.073735    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384141    2.563283   19.053947    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866878    4.398220   10.079136    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660944    6.584977   10.063409    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.390581    6.223191   10.843399    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056338    5.854988   11.651808    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.779348    5.483204   12.509935    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486244    5.124631   13.349882    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.164728    4.744331   14.169384    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.675669    6.616725   14.961377    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.862593    4.364297   14.982511    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398335    6.239298   15.797547    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.067939    5.861922   16.657789    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.742784    5.494731   17.518021    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.513135    5.113466   18.277721    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.160944    4.763987   19.033061    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.934403    6.958838   19.029941    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 07:37:55  -117.790887  -1.47
iter:   2 07:38:44  -134.194160  -1.38  -1.86
iter:   3 07:39:33  -117.115853  -1.68  -1.59
iter:   4 07:40:22  -113.163453  -2.40  -1.92
iter:   5 07:41:12  -112.644090  -2.69  -2.29
iter:   6 07:42:00  -112.342405  -3.51  -2.34
iter:   7 07:42:49  -112.337384  -3.39  -2.62
iter:   8 07:43:37  -112.270922c -4.07  -2.61
iter:   9 07:44:25  -112.286842c -3.90  -2.82
iter:  10 07:45:15  -112.252543c -4.07  -2.78
iter:  11 07:46:05  -112.251508c -4.63  -3.06
iter:  12 07:46:52  -112.249656c -4.84  -3.13
iter:  13 07:47:35  -112.250650c -4.72  -3.24
iter:  14 07:48:22  -112.250400c -4.98  -3.32
iter:  15 07:49:11  -112.250237c -5.41  -3.49
iter:  16 07:49:59  -112.249690c -5.47  -3.50
iter:  17 07:50:49  -112.248925c -5.30  -3.58
iter:  18 07:51:38  -112.248515c -5.58  -3.68
iter:  19 07:52:27  -112.248399c -6.26  -3.79
iter:  20 07:53:16  -112.248319c -6.17  -3.85
iter:  21 07:54:06  -112.248297c -6.08  -3.95
iter:  22 07:54:50  -112.248390c -6.42  -4.11c
iter:  23 07:55:36  -112.248317c -6.78  -4.00
iter:  24 07:56:32  -112.248327c -6.61  -4.28c
iter:  25 07:57:35  -112.248322c -7.36  -4.51c
iter:  26 07:58:37  -112.248315c -7.35  -4.50c
iter:  27 07:59:26  -112.248298c -7.36  -4.61c
iter:  28 08:00:15  -112.248309c -7.74c -4.67c

Converged after 28 iterations.

Dipole moment: (-0.883290, -0.264538, 0.086033) |e|*Ang

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

Kinetic:       -189.502809
Potential:      +24.328840
External:        +0.000000
XC:             +56.831512
Entropy (-ST):   -2.174697
Local:           -2.818503
--------------------------
Free energy:   -113.335658
Extrapolated:  -112.248309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39485    1.42830
  0   291     -0.36905    1.31745
  0   292     -0.32917    1.12870
  0   293     -0.31304    1.04875

  1   290     -0.36359    1.29270
  1   291     -0.33764    1.17011
  1   292     -0.32223    1.09446
  1   293     -0.30171    0.99211


Fermi level: -0.30328

No gap

Forces in eV/Ang:
  0 Pd    0.12893    0.06649    0.23303
  1 Au    0.10033    0.01628   -0.05153
  2 Pd    0.04235   -0.03264   -0.03598
  3 Pd    0.02241    0.01432    0.01731
  4 Pd   -0.07292   -0.00230   -0.17410
  5 Pd   -0.04890    0.01787   -0.11990
  6 Pd   -0.07354    0.02481   -0.02070
  7 Pd   -0.03963    0.01342    0.08200
  8 Pd    0.05125   -0.02196   -0.05834
  9 Pd   -0.00423   -0.02612   -0.11225
 10 Pd    0.00863    0.00100   -0.02688
 11 Pd    0.02814   -0.06169   -0.07189
 12 Pd   -0.02424    0.00854    0.03569
 13 Au   -0.01367   -0.13377    0.00999
 14 Pd   -0.02169    0.00871    0.10402
 15 Au   -0.06001    0.11811    0.13490
 16 Pd    0.00140   -0.00112    0.02610
 17 Pd    0.03511   -0.04327   -0.10242
 18 Pd    0.17639    0.04952    0.13371
 19 Pd    0.07017   -0.02258    0.15369
 20 Au   -0.00938   -0.03945    0.21853
 21 Pd    0.02957   -0.02511   -0.01042
 22 Pd   -0.05655    0.03456    0.00395
 23 Pd   -0.02157    0.01846   -0.05737
 24 Pd   -0.01677   -0.05290    0.01373
 25 Pd    0.07967   -0.00844    0.01054
 26 Au   -0.03972   -0.00412   -0.20670
 27 Pd   -0.15086   -0.08442   -0.06531
 28 Au   -0.08374    0.05038    0.05591
 29 Pd    0.05511    0.04008   -0.09653
 30 Au    0.06222    0.06823   -0.07338
 31 Pd   -0.04277   -0.04543    0.18759
 32 Pd    0.02573    0.07549    0.07616
 33 Pd   -0.02931    0.02295    0.05720
 34 Pd    0.07695   -0.02878   -0.16727
 35 Au    0.16120   -0.03345    0.24260
 36 Pd   -0.00356   -0.01796   -0.02598
 37 Pd   -0.08567   -0.02226   -0.10740
 38 Pd   -0.25667    0.06600   -0.12690

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.318937    0.018718   10.161657    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.091134    2.198312   10.059344    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591469    4.012553   10.887160    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809741    1.847958   10.898648    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254480    3.649485   11.656531    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478405    1.479995   11.669926    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961277    3.287693   12.523968    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152428    1.117383   12.520290    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703743    2.901536   13.329875    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896485    0.758832   13.353057    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377740    2.561437   14.154676    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574719    0.386884   14.171264    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086688    2.196803   14.989564    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.276168    0.023025   14.998912    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780100    1.825631   15.789748    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.593750    4.026657   15.805956    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484981    1.457923   16.642142    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309597    3.650942   16.640359    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198528    1.148003   17.495386    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.965305    3.294878   17.488237    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.902963    0.762283   18.340460    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700479    2.905696   18.272599    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.601660    0.369190   19.072661    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382080    2.565123   19.041301    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864388    4.392511   10.083017    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669428    6.581813   10.063358    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.387881    6.221564   10.809346    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.034789    5.843663   11.631649    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.772526    5.486236   12.512602    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492937    5.128238   13.339622    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.169126    4.748035   14.161863    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673335    6.616478   14.977855    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.864044    4.365744   14.990895    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398594    6.244450   15.802790    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.075353    5.858600   16.646375    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.755993    5.490683   17.563280    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.519139    5.107835   18.278445    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147388    4.761685   19.009900    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.896237    6.965976   19.003819    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 08:01:28  -113.807884  -2.01
iter:   2 08:02:17  -113.724665  -2.12  -2.11
iter:   3 08:03:06  -113.321221  -2.74  -2.23
iter:   4 08:03:53  -112.399745  -3.34  -2.19
iter:   5 08:04:43  -112.354105  -4.09  -2.74
iter:   6 08:05:32  -112.343187c -3.91  -2.92
iter:   7 08:06:20  -112.337560c -4.39  -3.01
iter:   8 08:07:10  -112.333353c -4.52  -3.14
iter:   9 08:07:59  -112.332889c -4.85  -3.29
iter:  10 08:08:49  -112.343780c -5.05  -3.40
iter:  11 08:09:36  -112.332387c -5.05  -3.12
iter:  12 08:10:25  -112.332681c -5.34  -3.63
iter:  13 08:11:15  -112.332664c -5.83  -3.72
iter:  14 08:12:03  -112.332244c -5.86  -3.81
iter:  15 08:12:52  -112.332086c -5.88  -4.00c
iter:  16 08:13:41  -112.332071c -6.39  -4.15c
iter:  17 08:14:31  -112.332028c -6.63  -4.16c
iter:  18 08:15:18  -112.331999c -7.00  -4.27c
iter:  19 08:16:07  -112.332000c -7.07  -4.46c
iter:  20 08:16:57  -112.332028c -7.30  -4.57c
iter:  21 08:17:45  -112.332046c -7.45c -4.68c

Converged after 21 iterations.

Dipole moment: (-1.281240, -0.490343, 0.113081) |e|*Ang

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

Kinetic:       -191.275332
Potential:      +25.699246
External:        +0.000000
XC:             +57.119835
Entropy (-ST):   -2.166345
Local:           -2.792623
--------------------------
Free energy:   -113.415219
Extrapolated:  -112.332046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40395    1.42679
  0   291     -0.37951    1.32187
  0   292     -0.34186    1.14447
  0   293     -0.32261    1.04922

  1   290     -0.37107    1.28357
  1   291     -0.34610    1.16520
  1   292     -0.33012    1.08657
  1   293     -0.31147    0.99354


Fermi level: -0.31276

No gap

Forces in eV/Ang:
  0 Pd    0.09636    0.03814    0.06617
  1 Au    0.07825   -0.00560   -0.02584
  2 Pd   -0.01474    0.03526   -0.04572
  3 Pd   -0.01540   -0.00105   -0.03021
  4 Pd   -0.01729   -0.01141   -0.10915
  5 Pd   -0.02385   -0.03159   -0.05961
  6 Pd   -0.03950    0.02208    0.01391
  7 Pd    0.00627    0.02110    0.11274
  8 Pd    0.00995    0.06733    0.04828
  9 Pd   -0.00937   -0.05694   -0.02666
 10 Pd   -0.01573    0.02765    0.00349
 11 Pd    0.00918   -0.04849   -0.08568
 12 Pd   -0.00969   -0.01250    0.02508
 13 Au    0.01601   -0.02778    0.00924
 14 Pd   -0.01008   -0.00599    0.06928
 15 Au   -0.01490    0.04280   -0.00204
 16 Pd    0.03774    0.00281   -0.06409
 17 Pd   -0.00828   -0.02125   -0.17438
 18 Pd    0.11805   -0.05619    0.03045
 19 Pd    0.10254    0.02171    0.08375
 20 Au    0.00397   -0.05855    0.13894
 21 Pd   -0.00181   -0.01134    0.01445
 22 Pd   -0.11239    0.00762   -0.00550
 23 Pd   -0.02388    0.03618   -0.00445
 24 Pd    0.02086   -0.02129    0.00215
 25 Pd    0.05001   -0.00025    0.02005
 26 Au   -0.03217   -0.00028   -0.12570
 27 Pd   -0.10145   -0.05692    0.02440
 28 Au   -0.04126    0.02413    0.05018
 29 Pd    0.00032    0.03933   -0.04542
 30 Au   -0.00973    0.01057   -0.08315
 31 Pd   -0.02087   -0.02443    0.14437
 32 Pd    0.05507    0.03277    0.07937
 33 Pd   -0.03524   -0.00260    0.01639
 34 Pd    0.09812   -0.03645   -0.15606
 35 Au    0.05211    0.01017    0.13918
 36 Pd   -0.02744    0.01300   -0.01641
 37 Pd   -0.03376   -0.00643   -0.02460
 38 Pd   -0.13534    0.04169   -0.01545

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.338992    0.028766   10.202034    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.104084    2.199917   10.052480    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596370    4.006034   10.883450    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815201    1.852428   10.902320    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242573    3.646551   11.629853    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472418    1.484507   11.651085    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952088    3.288272   12.521432    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143866    1.122178   12.527055    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711361    2.893783   13.321132    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896327    0.761269   13.343488    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377724    2.560935   14.150060    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575039    0.384792   14.165431    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086657    2.197365   14.994032    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.274172    0.014392   15.002661    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775608    1.825293   15.797237    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.589117    4.037512   15.819546    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485149    1.456373   16.648372    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318732    3.644296   16.633733    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219803    1.162159   17.518589    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970881    3.292214   17.512023    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.903540    0.764080   18.376857    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705362    2.898431   18.273747    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598875    0.373094   19.071552    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379951    2.567025   19.028233    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861814    4.386612   10.087026    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678196    6.578544   10.063306    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.385092    6.219883   10.774157    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012520    5.831960   11.610818    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.765477    5.489369   12.515359    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499854    5.131965   13.329020    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.173671    4.751863   14.154091    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.670923    6.616222   14.994882    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865544    4.367241   14.999559    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398862    6.249774   15.808207    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083014    5.855167   16.634582    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.769643    5.486499   17.610048    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.525344    5.102015   18.279194    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.133380    4.759305   18.985966    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.856798    6.973352   18.976826    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 08:19:00  -114.120999  -1.99
iter:   2 08:19:50  -119.094122  -1.91  -2.09
iter:   3 08:20:41  -114.244877  -2.23  -1.87
iter:   4 08:21:29  -112.522883  -2.99  -2.13
iter:   5 08:22:19  -112.394150  -3.42  -2.65
iter:   6 08:23:09  -112.368894c -4.05  -2.80
iter:   7 08:23:56  -112.362909c -4.41  -3.03
iter:   8 08:24:46  -112.359804c -4.47  -3.15
iter:   9 08:25:36  -112.360424c -4.87  -3.26
iter:  10 08:26:26  -112.359506c -5.28  -3.29
iter:  11 08:27:13  -112.358341c -5.42  -3.36
iter:  12 08:28:03  -112.358008c -5.04  -3.50
iter:  13 08:28:53  -112.358031c -5.66  -3.66
iter:  14 08:29:41  -112.357849c -5.95  -3.75
iter:  15 08:30:30  -112.357689c -5.76  -3.89
iter:  16 08:31:20  -112.357814c -6.22  -4.03c
iter:  17 08:32:10  -112.357541c -6.65  -3.87
iter:  18 08:32:59  -112.357508c -6.72  -4.15c
iter:  19 08:33:48  -112.357471c -6.91  -4.19c
iter:  20 08:34:38  -112.357471c -7.06  -4.26c
iter:  21 08:35:27  -112.357497c -7.06  -4.34c
iter:  22 08:36:16  -112.357522c -7.13  -4.43c
iter:  23 08:37:06  -112.357588c -7.10  -4.56c
iter:  24 08:37:55  -112.357532c -7.43c -4.27c

Converged after 24 iterations.

Dipole moment: (-1.719752, -0.722753, 0.139318) |e|*Ang

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

Kinetic:       -192.235265
Potential:      +26.412303
External:        +0.000000
XC:             +57.329968
Entropy (-ST):   -2.156436
Local:           -2.786321
--------------------------
Free energy:   -113.435750
Extrapolated:  -112.357532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41523    1.43000
  0   291     -0.39086    1.32577
  0   292     -0.35537    1.15925
  0   293     -0.33365    1.05197

  1   290     -0.38078    1.27998
  1   291     -0.35519    1.15837
  1   292     -0.33781    1.07268
  1   293     -0.32250    0.99626


Fermi level: -0.32325

No gap

Forces in eV/Ang:
  0 Pd    0.05626   -0.00394   -0.13389
  1 Au    0.05114   -0.02691   -0.00202
  2 Pd   -0.07533    0.11051   -0.05953
  3 Pd   -0.05532   -0.02133   -0.08316
  4 Pd    0.04571   -0.02040   -0.03946
  5 Pd    0.00237   -0.08641    0.00803
  6 Pd   -0.00235    0.02086    0.04900
  7 Pd    0.06129    0.03355    0.16393
  8 Pd   -0.03418    0.15978    0.15243
  9 Pd   -0.01509   -0.08844    0.05843
 10 Pd   -0.03577    0.05464    0.03805
 11 Pd   -0.00438   -0.03401   -0.08952
 12 Pd   -0.00004   -0.03446    0.00961
 13 Au    0.04719    0.08242    0.00329
 14 Pd    0.00760   -0.02086    0.03468
 15 Au    0.03201   -0.03716   -0.13473
 16 Pd    0.07270    0.00499   -0.15916
 17 Pd   -0.05653    0.00115   -0.24781
 18 Pd    0.05771   -0.16176   -0.07204
 19 Pd    0.13784    0.06842    0.01495
 20 Au    0.01233   -0.07400    0.07293
 21 Pd   -0.04385    0.00673    0.04626
 22 Pd   -0.19403   -0.01729   -0.00905
 23 Pd   -0.02312    0.05541    0.06630
 24 Pd    0.06340    0.01970   -0.01133
 25 Pd    0.01641    0.00493    0.02970
 26 Au   -0.01941    0.00039   -0.04917
 27 Pd   -0.05056   -0.03249    0.12723
 28 Au    0.00147   -0.00199    0.04060
 29 Pd   -0.05427    0.03623    0.00526
 30 Au   -0.08224   -0.04729   -0.08657
 31 Pd   -0.00361   -0.00302    0.09487
 32 Pd    0.07866   -0.01027    0.06880
 33 Pd   -0.03853   -0.03168   -0.02646
 34 Pd    0.10626   -0.04855   -0.14342
 35 Au   -0.06057    0.06051    0.04530
 36 Pd   -0.06399    0.05560   -0.00131
 37 Pd    0.03351    0.01152    0.07907
 38 Pd    0.03100    0.01067    0.12042

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.348479    0.030587   10.199081    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.111342    2.197759   10.050885    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590489    4.014500   10.877396    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811543    1.851652   10.895672    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244060    3.643857   11.620468    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471449    1.477807   11.647669    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950039    3.290028   12.525367    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147351    1.126480   12.542909    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709906    2.906212   13.333047    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894966    0.754307   13.347306    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374373    2.565721   14.152460    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574392    0.381846   14.156469    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086942    2.194307   14.995796    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278019    0.020925   15.003954    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775224    1.823197   15.801331    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.591372    4.035931   15.809739    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491765    1.456377   16.635496    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315905    3.642950   16.610576    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229204    1.151121   17.517338    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984163    3.297893   17.518577    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.904944    0.758398   18.391625    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702484    2.897183   18.278406    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581168    0.372268   19.070353    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377487    2.572383   19.031047    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866993    4.387287   10.087027    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681316    6.578119   10.065850    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382990    6.219468   10.761755    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.003158    5.826568   11.616933    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.764538    5.489504   12.519170    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496324    5.135864   13.327521    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.166814    4.747884   14.144837    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.670402    6.616430   15.006243    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872797    4.365829   15.007436    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395813    6.248210   15.806724    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093975    5.850102   16.620134    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766247    5.491143   17.625108    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.521442    5.105536   18.279618    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.133292    4.759913   18.987313    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.851004    6.975706   18.981244    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 08:39:08  -112.594246  -2.51
iter:   2 08:39:59  -112.805816  -2.96  -2.56
iter:   3 08:40:49  -113.066998  -3.17  -2.41
iter:   4 08:41:37  -112.407316  -3.66  -2.28
iter:   5 08:42:27  -112.396605  -4.40  -3.00
iter:   6 08:43:18  -112.393500c -4.60  -3.16
iter:   7 08:44:09  -112.392065c -4.74  -3.30
iter:   8 08:44:57  -112.391839c -4.96  -3.43
iter:   9 08:45:46  -112.393583c -5.43  -3.56
iter:  10 08:46:36  -112.391435c -5.62  -3.41
iter:  11 08:47:24  -112.390829c -5.55  -3.62
iter:  12 08:48:14  -112.390728c -5.95  -3.84
iter:  13 08:49:19  -112.390653c -6.37  -3.94
iter:  14 08:50:09  -112.390521c -6.08  -4.05c
iter:  15 08:50:54  -112.390468c -6.33  -4.33c
iter:  16 08:51:47  -112.390516c -6.90  -4.39c
iter:  17 08:52:36  -112.390475c -7.32  -4.20c
iter:  18 08:53:22  -112.390476c -7.44c -4.48c

Converged after 18 iterations.

Dipole moment: (-1.683896, -1.435055, 0.223025) |e|*Ang

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

Kinetic:       -194.139770
Potential:      +27.966167
External:        +0.000000
XC:             +57.615857
Entropy (-ST):   -2.150304
Local:           -2.757577
--------------------------
Free energy:   -113.465628
Extrapolated:  -112.390476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41715    1.42343
  0   291     -0.39408    1.32436
  0   292     -0.35667    1.14834
  0   293     -0.33763    1.05420

  1   290     -0.38296    1.27376
  1   291     -0.35830    1.15634
  1   292     -0.34184    1.07517
  1   293     -0.32600    0.99612


Fermi level: -0.32678

No gap

Forces in eV/Ang:
  0 Pd    0.03709   -0.00679   -0.03840
  1 Au    0.02991   -0.02144    0.02346
  2 Pd   -0.03635    0.03300   -0.00579
  3 Pd   -0.01069    0.00168   -0.00328
  4 Pd   -0.00756   -0.03735   -0.02865
  5 Pd   -0.00268   -0.01481    0.02859
  6 Pd    0.03691   -0.00179    0.02634
  7 Pd    0.02306    0.00174    0.02762
  8 Pd   -0.04548    0.04288    0.02311
  9 Pd    0.01734   -0.02161    0.03758
 10 Pd   -0.03486    0.01108   -0.05326
 11 Pd   -0.01175   -0.00164   -0.06078
 12 Pd    0.04490    0.01219    0.02819
 13 Au    0.01428   -0.00307   -0.02474
 14 Pd    0.02104   -0.03359    0.03893
 15 Au   -0.00413   -0.00945    0.00845
 16 Pd    0.01823   -0.00402   -0.02942
 17 Pd    0.00472    0.00541   -0.02645
 18 Pd   -0.00362   -0.03626   -0.03062
 19 Pd    0.02722    0.01119    0.00403
 20 Au   -0.02946   -0.01645    0.03494
 21 Pd    0.00862    0.01925   -0.00339
 22 Pd   -0.02158   -0.02868   -0.04477
 23 Pd   -0.00500    0.01420   -0.03170
 24 Pd    0.02906    0.03040    0.00767
 25 Pd   -0.01228    0.02200    0.02835
 26 Au   -0.00586   -0.00957   -0.02520
 27 Pd    0.03525    0.01474    0.05277
 28 Au   -0.03388    0.01013    0.03912
 29 Pd   -0.03309    0.02564   -0.03388
 30 Au   -0.00578   -0.00122   -0.05494
 31 Pd    0.00545   -0.01377    0.06323
 32 Pd    0.01067    0.00429    0.02784
 33 Pd    0.00638   -0.01029   -0.02972
 34 Pd    0.01026   -0.01746   -0.02129
 35 Au   -0.01231    0.01591    0.02716
 36 Pd   -0.03819   -0.01701   -0.02577
 37 Pd    0.01574    0.00619   -0.02969
 38 Pd   -0.02934    0.01696    0.05462

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.357604    0.031247   10.198464    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.118091    2.194670   10.052854    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585040    4.019684   10.875063    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810153    1.852361   10.894355    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241959    3.637969   11.611704    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470291    1.475127   11.648445    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953446    3.290042   12.529337    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149921    1.128312   12.550228    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704585    2.913188   13.337503    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896940    0.750718   13.352291    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369083    2.568052   14.145490    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572543    0.381202   14.146354    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.093027    2.195276   15.000277    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280440    0.021557   15.001580    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777280    1.818274   15.807611    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.591026    4.035227   15.809978    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495515    1.455598   16.629870    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317210    3.642597   16.602100    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232830    1.146161   17.515969    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990794    3.300254   17.523241    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.901601    0.755749   18.403619    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703593    2.898377   18.279224    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574716    0.368754   19.064075    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376148    2.575502   19.025755    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871533    4.390806   10.088597    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681194    6.580387   10.069949    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.381659    6.217886   10.751620    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.003242    5.826068   11.621991    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.759464    5.490946   12.525016    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492022    5.140290   13.321826    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.164886    4.746966   14.135094    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.670958    6.615045   15.018101    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875717    4.365689   15.013512    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396312    6.247276   15.803004    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.098229    5.846446   16.613803    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.764903    5.493734   17.637747    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.516795    5.103207   18.276725    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.133632    4.760622   18.980527    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.841402    6.979093   18.985659    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 08:54:39  -112.429806  -2.89
iter:   2 08:55:28  -112.461037  -3.69  -2.97
iter:   3 08:56:17  -112.475802c -3.95  -2.79
iter:   4 08:57:06  -112.404399c -4.44  -2.75
iter:   5 08:57:56  -112.403269c -4.99  -3.33
iter:   6 08:58:44  -112.402451c -5.11  -3.43
iter:   7 08:59:32  -112.402094c -5.20  -3.56
iter:   8 09:00:22  -112.401847c -5.56  -3.72
iter:   9 09:01:13  -112.401829c -5.88  -3.87
iter:  10 09:02:02  -112.402183c -5.88  -3.84
iter:  11 09:02:50  -112.401496c -5.97  -3.73
iter:  12 09:03:39  -112.401481c -6.56  -4.18c
iter:  13 09:04:28  -112.401485c -6.87  -4.24c
iter:  14 09:05:15  -112.401460c -6.72  -4.36c
iter:  15 09:06:05  -112.401443c -6.92  -4.54c
iter:  16 09:06:55  -112.401465c -7.33  -4.60c
iter:  17 09:07:44  -112.401442c -7.56c -4.53c

Converged after 17 iterations.

Dipole moment: (-1.487896, -1.770178, 0.262845) |e|*Ang

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

Kinetic:       -194.317809
Potential:      +28.108939
External:        +0.000000
XC:             +57.655624
Entropy (-ST):   -2.146813
Local:           -2.774790
--------------------------
Free energy:   -113.474849
Extrapolated:  -112.401442

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41838    1.42118
  0   291     -0.39551    1.32280
  0   292     -0.35755    1.14397
  0   293     -0.33971    1.05568

  1   290     -0.38281    1.26479
  1   291     -0.35963    1.15411
  1   292     -0.34353    1.07474
  1   293     -0.32713    0.99287


Fermi level: -0.32856

No gap

Forces in eV/Ang:
  0 Pd    0.00063   -0.00350   -0.00518
  1 Au    0.01739    0.00302    0.02313
  2 Pd   -0.01702    0.00094    0.01133
  3 Pd    0.01456    0.00151    0.01956
  4 Pd   -0.00338   -0.01115   -0.02190
  5 Pd   -0.00765   -0.00088    0.00921
  6 Pd    0.02078   -0.01225    0.00331
  7 Pd    0.01531    0.00549   -0.01815
  8 Pd   -0.02855   -0.00108   -0.00354
  9 Pd    0.00752    0.00211    0.01936
 10 Pd   -0.01033    0.00379   -0.03352
 11 Pd    0.00154    0.00771   -0.02537
 12 Pd    0.02041    0.01147    0.01511
 13 Au   -0.01128    0.00708   -0.00386
 14 Pd    0.02442   -0.01789    0.03067
 15 Au    0.00153   -0.01036    0.01412
 16 Pd    0.00507   -0.00933   -0.01850
 17 Pd    0.01161    0.00276   -0.00406
 18 Pd   -0.03170   -0.00117   -0.00669
 19 Pd   -0.00318   -0.01505    0.00207
 20 Au   -0.01627    0.01657    0.01589
 21 Pd   -0.00050   -0.00784   -0.00318
 22 Pd    0.01012   -0.01623   -0.05031
 23 Pd    0.00668   -0.00809   -0.03805
 24 Pd    0.00570    0.01423    0.01030
 25 Pd   -0.00294    0.01563    0.03055
 26 Au    0.01910   -0.01322   -0.00848
 27 Pd    0.02737    0.01980   -0.00401
 28 Au   -0.00885    0.01458    0.01996
 29 Pd   -0.01272    0.00140   -0.01817
 30 Au    0.00097   -0.00288   -0.01964
 31 Pd    0.00074   -0.01367    0.02807
 32 Pd   -0.00974    0.00295    0.02378
 33 Pd    0.01635   -0.01334   -0.02834
 34 Pd   -0.00463    0.00492    0.00094
 35 Au   -0.02697    0.00663    0.02074
 36 Pd   -0.00536   -0.01412   -0.01779
 37 Pd   -0.00041    0.00156   -0.03221
 38 Pd   -0.01998    0.01640    0.01743

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.363514    0.031832   10.199392    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.125116    2.193892   10.056510    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579806    4.022586   10.874851    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811753    1.852970   10.896134    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240289    3.633639   11.602080    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468156    1.473216   11.648406    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956953    3.288403   12.531677    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153297    1.130859   12.552842    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698499    2.916955   13.339947    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898523    0.748854   13.357125    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365139    2.570228   14.138029    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572096    0.381621   14.137122    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.098306    2.196913   15.004715    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279948    0.023607   15.000683    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781527    1.813427   15.815703    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.591309    4.033676   15.811365    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498718    1.453743   16.623176    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319563    3.642283   16.594233    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.231816    1.143317   17.515664    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995079    3.299428   17.527681    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.898218    0.756716   18.414864    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703641    2.896797   18.279890    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570985    0.365110   19.053673    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376238    2.576252   19.017628    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874658    4.393983   10.091011    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681765    6.583342   10.076627    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.383795    6.215069   10.742656    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.004644    5.827429   11.622710    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.755865    5.493952   12.530911    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488393    5.142829   13.316197    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.163454    4.745697   14.126727    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.671029    6.612451   15.029406    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.876449    4.365913   15.021207    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398600    6.244876   15.797302    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101247    5.844974   16.608697    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.760290    5.496206   17.650697    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.514174    5.100459   18.273084    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.132795    4.761066   18.971931    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.831693    6.983674   18.988978    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 09:08:58  -112.432310  -2.97
iter:   2 09:09:48  -112.989657  -3.41  -2.99
iter:   3 09:10:36  -112.409128  -3.77  -2.31
iter:   4 09:11:24  -112.409272  -4.59  -3.42
iter:   5 09:12:14  -112.408315c -5.07  -3.47
iter:   6 09:13:03  -112.407988c -5.24  -3.53
iter:   7 09:13:52  -112.407713c -5.33  -3.67
iter:   8 09:14:40  -112.407623c -5.75  -3.87
iter:   9 09:15:29  -112.407543c -5.94  -3.93
iter:  10 09:16:17  -112.407418c -6.11  -4.00c
iter:  11 09:17:05  -112.407412c -6.24  -4.24c
iter:  12 09:17:52  -112.407428c -6.70  -4.38c
iter:  13 09:18:39  -112.407392c -6.90  -4.43c
iter:  14 09:19:27  -112.407389c -7.00  -4.53c
iter:  15 09:20:17  -112.407382c -7.31  -4.64c
iter:  16 09:21:07  -112.407401c -7.45c -4.68c

Converged after 16 iterations.

Dipole moment: (-1.335412, -2.123895, 0.303021) |e|*Ang

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

Kinetic:       -194.134104
Potential:      +27.952131
External:        +0.000000
XC:             +57.626717
Entropy (-ST):   -2.143971
Local:           -2.780159
--------------------------
Free energy:   -113.479386
Extrapolated:  -112.407401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41952    1.42115
  0   291     -0.39693    1.32401
  0   292     -0.35871    1.14402
  0   293     -0.34107    1.05678

  1   290     -0.38215    1.25636
  1   291     -0.36097    1.15506
  1   292     -0.34455    1.07411
  1   293     -0.32647    0.98384


Fermi level: -0.32970

No gap

Forces in eV/Ang:
  0 Pd   -0.01491    0.00393    0.00261
  1 Au    0.00289    0.01285    0.00401
  2 Pd    0.00470   -0.00893    0.02273
  3 Pd    0.02019   -0.00523    0.02185
  4 Pd    0.00086    0.00781   -0.00354
  5 Pd    0.00396    0.01350   -0.00049
  6 Pd    0.00434    0.00396    0.00621
  7 Pd   -0.00341    0.00994   -0.01664
  8 Pd   -0.00336   -0.01533    0.00484
  9 Pd    0.00535    0.00989    0.02275
 10 Pd    0.00827    0.00146   -0.01491
 11 Pd    0.00182    0.00652    0.00664
 12 Pd    0.00258   -0.00442    0.00573
 13 Au   -0.00289    0.01034   -0.00392
 14 Pd    0.00859   -0.00817    0.00683
 15 Au   -0.00052   -0.00608    0.00853
 16 Pd   -0.00853    0.00271   -0.00478
 17 Pd    0.00986   -0.00075    0.00845
 18 Pd   -0.02521    0.01511    0.00297
 19 Pd   -0.02867   -0.01905    0.00106
 20 Au   -0.01528    0.00747   -0.00157
 21 Pd    0.00225   -0.00495    0.00191
 22 Pd    0.02240   -0.00629   -0.03433
 23 Pd    0.00468   -0.01123   -0.02342
 24 Pd   -0.00527    0.00597    0.01023
 25 Pd    0.00701    0.00444    0.02264
 26 Au    0.01736   -0.01412    0.00712
 27 Pd    0.02007    0.00862   -0.01836
 28 Au    0.00107    0.00823    0.01898
 29 Pd    0.00374   -0.01335    0.00327
 30 Au    0.00932   -0.00364   -0.00293
 31 Pd   -0.00337   -0.00213    0.00675
 32 Pd   -0.01198   -0.00087    0.01050
 33 Pd    0.00583   -0.01219   -0.02150
 34 Pd   -0.01474    0.00816    0.01943
 35 Au   -0.01358   -0.00401    0.01140
 36 Pd    0.00055   -0.00292   -0.01259
 37 Pd   -0.00363   -0.00044   -0.01410
 38 Pd   -0.00904    0.01066    0.00595

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.246    28.246   0.4% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    117.807   117.807   1.5% ||
Hamiltonian:                                18.438     0.102   0.0% |
 Atomic:                                     4.155     2.864   0.0% |
  XC Correction:                             1.291     1.291   0.0% |
 Calculate atomic Hamiltonians:              8.878     8.878   0.1% |
 Communicate:                                0.090     0.090   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 5.140     5.140   0.1% |
LCAO initialization:                        73.378     0.549   0.0% |
 LCAO eigensolver:                           7.700     0.004   0.0% |
  Calculate projections:                     0.081     0.081   0.0% |
  DenseAtomicCorrection:                     0.052     0.052   0.0% |
  Distribute overlap matrix:                 0.027     0.027   0.0% |
  Orbital Layouts:                           0.506     0.506   0.0% |
  Potential matrix:                          6.955     6.955   0.1% |
  Sum over cells:                            0.076     0.076   0.0% |
 LCAO to grid:                              63.323    63.323   0.8% |
 Set positions (LCAO WFS):                   1.806     0.344   0.0% |
  Basic WFS set positions:                   0.015     0.015   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.960     0.960   0.0% |
  ST tci:                                    0.351     0.351   0.0% |
  mktci:                                     0.135     0.135   0.0% |
PWDescriptor:                                0.792     0.792   0.0% |
Redistribute:                                0.043     0.043   0.0% |
SCF-cycle:                                7580.494   311.920   4.0% |-|
 Davidson:                                6270.731  1219.693  15.5% |-----|
  Apply H:                                 634.195   618.355   7.9% |--|
   HMM T:                                   15.840    15.840   0.2% |
  Subspace diag:                          1062.655     0.054   0.0% |
   calc_h_matrix:                          790.220   158.426   2.0% ||
    Apply H:                               631.794   615.089   7.8% |--|
     HMM T:                                 16.705    16.705   0.2% |
   diagonalize:                             23.261    23.261   0.3% |
   rotate_psi:                             249.120   249.120   3.2% ||
  calc. matrices:                         2224.606   956.006  12.2% |----|
   Apply H:                               1268.600  1236.799  15.7% |-----|
    HMM T:                                  31.801    31.801   0.4% |
  diagonalize:                             646.268   646.268   8.2% |--|
  rotate_psi:                              483.315   483.315   6.1% |-|
 Density:                                  619.386     0.011   0.0% |
  Atomic density matrices:                   2.884     2.884   0.0% |
  Mix:                                     257.174   257.174   3.3% ||
  Multipole moments:                         0.135     0.135   0.0% |
  Pseudo density:                          359.181   359.170   4.6% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              356.082     2.381   0.0% |
  Atomic:                                   50.200    25.193   0.3% |
   XC Correction:                           25.007    25.007   0.3% |
  Calculate atomic Hamiltonians:           192.836   192.836   2.5% ||
  Communicate:                               1.454     1.454   0.0% |
  Poisson:                                   1.382     1.382   0.0% |
  XC 3D grid:                              107.831   107.831   1.4% ||
 Orthonormalize:                            22.374     0.004   0.0% |
  calc_s_matrix:                             3.248     3.248   0.0% |
  inverse-cholesky:                          0.631     0.631   0.0% |
  projections:                              13.195    13.195   0.2% |
  rotate_psi_s:                              5.296     5.296   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      41.319    41.319   0.5% |
-------------------------------------------------------------------
Total:                                              7860.519 100.0%

Memory usage: 948.12 MiB
Date: Mon Mar 27 09:21:24 2023
