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

User:   lacmarco@node064.cluster
Date:   Mon Mar 27 06:15:31 2023
Arch:   x86_64
Pid:    60904
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: 173.52 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     Au      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Au             Au       
                AAu             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Au     Pd             Pd          
              Pd      Pd    PAu                
        Pd             Pd             Pd       
                PPd    Pd       Pd             
           Au                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     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 Au     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 Au     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 Au     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 Pd     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 Au     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 Au     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 Pd     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 Au     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 Pd     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 Pd    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 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    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 Pd    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 06:17:36  -144.109823
iter:   2 06:18:19  -135.416857  -1.32  -1.21
iter:   3 06:19:01  -142.942758  -1.46  -1.26
iter:   4 06:19:45  -137.705628  -1.18  -1.24
iter:   5 06:20:25  -127.298642  -0.60  -1.31
iter:   6 06:21:08  -118.277842  -1.66  -1.70
iter:   7 06:21:53  -113.466160  -1.84  -1.80
iter:   8 06:22:32  -112.672372  -2.42  -1.83
iter:   9 06:23:16  -112.081310  -2.02  -1.92
iter:  10 06:23:59  -114.037344  -2.56  -2.07
iter:  11 06:24:41  -112.017760  -2.71  -1.95
iter:  12 06:25:27  -111.683547  -3.03  -2.16
iter:  13 06:26:08  -111.536975  -2.96  -2.23
iter:  14 06:26:51  -111.470958c -3.08  -2.31
iter:  15 06:27:34  -111.495360c -3.33  -2.39
iter:  16 06:28:17  -111.797363  -3.43  -2.46
iter:  17 06:28:59  -111.390424  -3.09  -2.31
iter:  18 06:29:43  -111.368185  -3.90  -2.72
iter:  19 06:30:24  -111.360898c -4.47  -2.90
iter:  20 06:31:08  -111.357572c -4.42  -2.97
iter:  21 06:31:51  -111.358138c -4.46  -3.10
iter:  22 06:32:34  -111.359881c -5.03  -3.25
iter:  23 06:33:17  -111.357724c -5.33  -3.29
iter:  24 06:33:59  -111.357704c -5.37  -3.43
iter:  25 06:34:43  -111.356672c -5.44  -3.56
iter:  26 06:35:26  -111.356489c -6.07  -3.75
iter:  27 06:36:10  -111.356376c -6.07  -3.85
iter:  28 06:36:53  -111.356377c -6.20  -4.04c
iter:  29 06:37:36  -111.356363c -6.54  -4.23c
iter:  30 06:38:19  -111.356494c -7.01  -4.17c
iter:  31 06:39:01  -111.356373c -7.44c -4.20c

Converged after 31 iterations.

Dipole moment: (-0.361593, -0.278910, 0.011424) |e|*Ang

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

Kinetic:       -177.877440
Potential:      +14.882942
External:        +0.000000
XC:             +55.521829
Entropy (-ST):   -2.161546
Local:           -2.802932
--------------------------
Free energy:   -112.437146
Extrapolated:  -111.356373

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38551    1.44750
  0   291     -0.35056    1.29756
  0   292     -0.33242    1.21283
  0   293     -0.30394    1.07360

  1   290     -0.35170    1.30273
  1   291     -0.33799    1.23925
  1   292     -0.32605    1.18224
  1   293     -0.28767    0.99235


Fermi level: -0.28920

No gap

Forces in eV/Ang:
  0 Pd    0.26779    0.09015    0.63145
  1 Pd   -0.07041   -0.08870    0.29437
  2 Pd    0.17367    0.24491   -0.07285
  3 Au    0.17501   -0.24733   -0.73149
  4 Pd   -0.19243    0.02323   -0.27937
  5 Pd    0.22097   -0.12615   -0.28803
  6 Au   -0.48049    0.20734   -0.00419
  7 Pd   -0.24090   -0.08968   -0.07873
  8 Au    0.25570   -0.05056    0.07381
  9 Pd   -0.04826   -0.33051    0.12782
 10 Pd    0.32920   -0.04276   -0.16513
 11 Pd    0.07086   -0.27949   -0.07214
 12 Pd   -0.09764    0.11716   -0.10464
 13 Pd   -0.10822   -0.11766   -0.32212
 14 Pd   -0.22450   -0.02184    0.11015
 15 Au    0.01354    0.12000    0.20282
 16 Au   -0.24843   -0.28778   -0.24185
 17 Pd    0.36947    0.33628   -0.10110
 18 Au    0.42121    0.08308    0.52211
 19 Pd    0.17872    0.13639    0.19643
 20 Pd    0.25142    0.02435    0.17640
 21 Pd   -0.34322   -0.01772    0.12267
 22 Pd   -0.14216   -0.18420    0.05722
 23 Au    0.02656    0.26951    0.61151
 24 Pd   -0.02003    0.18150    0.03879
 25 Pd   -0.12915   -0.14623    0.09584
 26 Pd   -0.00597   -0.11018    0.07100
 27 Pd   -0.18385    0.09329   -0.29280
 28 Pd   -0.02488    0.25598   -0.17489
 29 Pd    0.31722    0.09706   -0.24467
 30 Pd   -0.07223    0.12378    0.11591
 31 Au    0.07105    0.13329   -0.19564
 32 Pd   -0.36173    0.01233    0.14083
 33 Pd    0.16427   -0.01975   -0.01434
 34 Pd   -0.00916   -0.34512    0.13781
 35 Pd   -0.04538   -0.14218    0.50558
 36 Pd    0.02835    0.15783    0.02430
 37 Pd   -0.01500    0.15028   -0.42593
 38 Pd   -0.26483   -0.20476   -0.40668

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306428    0.009015   10.132159    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067440    2.189342   10.098451    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604767    4.054546   10.880954    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.810068    1.807111   10.815090    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260405    3.666009   11.679528    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.506913    1.452859   11.678661    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.923849    3.318052   12.526271    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152975    1.090138   12.518817    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.715554    2.925893   13.353296    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890325    0.699687   13.358697    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.415153    2.560305   14.148627    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594486    0.338419   14.157926    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064717    2.209928   14.973901    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268827   -0.011766   14.952153    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770117    1.829659   15.814605    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588754    4.042056   15.823873    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.459974    1.436697   16.598631    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316595    3.697314   16.612705    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.219186    1.107414   17.494252    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989770    3.310957   17.461684    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920293    0.735172   18.278906    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.655662    2.929178   18.273533    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573184    0.347949   19.086214    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.384889    2.591531   19.141642    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867311    4.414574   10.072893    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.651231    6.580013   10.078598    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.381635    6.217250   10.895340    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056096    5.871228   11.678185    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.764243    5.521128   12.509201    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.516539    5.138868   13.321448    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.169843    4.775171   14.176731    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.671252    6.607965   14.964801    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.833141    4.397657   14.998449    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398660    6.226292   15.802156    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.073566    5.827386   16.636597    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.762192    5.481312   17.492599    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487651    5.144945   18.263697    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.175565    4.777821   19.037899    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.945415    6.940528   19.039824    ( 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 06:40:11  -119.676395  -1.32
iter:   2 06:40:55  -161.831921  -1.06  -1.75
iter:   3 06:41:39  -116.743582  -1.62  -1.36
iter:   4 06:42:23  -112.744548  -2.12  -1.92
iter:   5 06:43:06  -112.145311  -2.74  -2.23
iter:   6 06:43:50  -112.180431  -3.13  -2.35
iter:   7 06:44:34  -111.838359  -2.88  -2.32
iter:   8 06:45:16  -111.744467  -3.82  -2.53
iter:   9 06:46:02  -111.729895c -3.62  -2.70
iter:  10 06:46:43  -111.713968c -3.86  -2.78
iter:  11 06:47:27  -111.709842c -4.51  -2.93
iter:  12 06:48:13  -111.712962c -4.72  -2.99
iter:  13 06:48:53  -111.706266c -4.99  -2.97
iter:  14 06:49:38  -111.702054c -4.50  -3.08
iter:  15 06:50:18  -111.703570c -4.67  -3.26
iter:  16 06:51:03  -111.702010c -5.18  -3.35
iter:  17 06:51:46  -111.701579c -5.29  -3.48
iter:  18 06:52:27  -111.701295c -5.37  -3.65
iter:  19 06:53:10  -111.702523c -5.49  -3.77
iter:  20 06:53:51  -111.701184c -6.12  -3.59
iter:  21 06:54:33  -111.701169c -6.15  -3.91
iter:  22 06:55:16  -111.701095c -6.14  -4.00c
iter:  23 06:55:56  -111.701009c -6.60  -4.03c
iter:  24 06:56:39  -111.700950c -6.81  -4.21c
iter:  25 06:57:21  -111.701074c -7.02  -4.29c
iter:  26 06:58:03  -111.700970c -6.81  -4.22c
iter:  27 06:58:48  -111.701023c -7.19  -4.44c
iter:  28 06:59:29  -111.701038c -7.40c -4.68c

Converged after 28 iterations.

Dipole moment: (-0.373096, -0.021013, -0.022385) |e|*Ang

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

Kinetic:       -187.565784
Potential:      +23.126691
External:        +0.000000
XC:             +56.631916
Entropy (-ST):   -2.152054
Local:           -2.817835
--------------------------
Free energy:   -112.777064
Extrapolated:  -111.701038

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39771    1.43746
  0   291     -0.36000    1.27344
  0   292     -0.35089    1.23078
  0   293     -0.31930    1.07688

  1   290     -0.36930    1.31585
  1   291     -0.34899    1.22176
  1   292     -0.33413    1.15005
  1   293     -0.29523    0.95676


Fermi level: -0.30389

No gap

Forces in eV/Ang:
  0 Pd    0.16398    0.04576    0.24389
  1 Pd    0.00767   -0.03449    0.17718
  2 Pd   -0.00798    0.01874   -0.03371
  3 Au    0.08264   -0.01718   -0.19877
  4 Pd   -0.13114   -0.00059   -0.24137
  5 Pd   -0.06727    0.03272   -0.19715
  6 Au    0.09802   -0.02574   -0.03916
  7 Pd   -0.01500    0.04065    0.07275
  8 Au   -0.07034   -0.05385   -0.12955
  9 Pd    0.05815    0.15331   -0.17569
 10 Pd    0.07119    0.02922   -0.01646
 11 Pd    0.00947   -0.00101   -0.14897
 12 Pd   -0.07254   -0.05069    0.02333
 13 Pd    0.02457   -0.01371    0.03430
 14 Pd   -0.08544    0.07045   -0.01000
 15 Au    0.00764    0.02532    0.05007
 16 Au    0.21277    0.06689    0.11521
 17 Pd   -0.01572   -0.17761    0.03693
 18 Au    0.02898    0.11745    0.14790
 19 Pd    0.10612   -0.00258    0.18448
 20 Pd    0.14487   -0.05796    0.11494
 21 Pd   -0.01150   -0.05158    0.11821
 22 Pd   -0.02211    0.04975   -0.00211
 23 Au   -0.09888    0.09651    0.09162
 24 Pd    0.00117   -0.04278    0.07955
 25 Pd    0.04901   -0.02011    0.02218
 26 Pd   -0.00941    0.04633   -0.09418
 27 Pd   -0.18453   -0.06519   -0.15595
 28 Pd   -0.06567   -0.10297    0.00306
 29 Pd    0.07087   -0.08607    0.01013
 30 Pd   -0.05590    0.08267   -0.03877
 31 Au   -0.11226   -0.08896    0.11872
 32 Pd    0.01363    0.03610    0.00498
 33 Pd   -0.04342   -0.04251   -0.02766
 34 Pd    0.15628    0.11136   -0.08946
 35 Pd    0.06312   -0.01912    0.23722
 36 Pd   -0.03361    0.00745    0.04495
 37 Pd   -0.03427    0.03918   -0.13169
 38 Pd   -0.23241   -0.11522   -0.18545

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331500    0.016351   10.174590    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.066785    2.183355   10.125652    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.607662    4.062136   10.875408    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.823587    1.799650   10.775728    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240833    3.666452   11.645153    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.503920    1.453904   11.649265    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.924716    3.319614   12.521601    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145911    1.092914   12.525586    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.712967    2.918484   13.339778    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896059    0.710324   13.340976    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.430732    2.562779   14.143063    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597155    0.332140   14.138921    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054085    2.206584   14.974322    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269314   -0.015962   14.949062    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.755180    1.837413   15.815864    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.589946    4.047661   15.834197    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.479371    1.438174   16.606768    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.322902    3.683964   16.614794    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.231859    1.122976   17.523051    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006116    3.313661   17.487580    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.942771    0.728933   18.296230    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.646752    2.922758   18.290056    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567466    0.349704   19.087229    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.373916    2.608755   19.165832    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867005    4.413574   10.083047    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.654113    6.574439   10.083304    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.380404    6.220238   10.885895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.030471    5.865663   11.653500    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.756018    5.514733   12.505704    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.531816    5.130946   13.317239    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.161716    4.787563   14.174754    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.659695    6.600503   14.974367    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.826761    4.402149   15.002135    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397205    6.220888   15.798606    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.091634    5.832797   16.629176    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.768570    5.475944   17.531475    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484346    5.149295   18.269487    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.171229    4.785714   19.013115    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.912409    6.922545   19.009180    ( 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 07:00:34  -115.012464  -1.80
iter:   2 07:01:17  -131.836230  -1.49  -1.95
iter:   3 07:02:00  -114.052993  -1.99  -1.61
iter:   4 07:02:43  -112.233817  -2.60  -2.11
iter:   5 07:03:26  -111.881169  -3.18  -2.44
iter:   6 07:04:08  -111.864588  -3.96  -2.71
iter:   7 07:04:49  -111.823569c -3.80  -2.77
iter:   8 07:05:32  -111.814072c -4.37  -2.97
iter:   9 07:06:14  -111.810541c -4.31  -3.07
iter:  10 07:06:56  -111.809851c -4.88  -3.21
iter:  11 07:07:40  -111.809067c -5.13  -3.28
iter:  12 07:08:21  -111.808009c -5.00  -3.34
iter:  13 07:09:04  -111.811044c -5.00  -3.55
iter:  14 07:09:47  -111.807372c -5.63  -3.31
iter:  15 07:10:28  -111.807261c -5.91  -3.72
iter:  16 07:11:13  -111.807143c -5.89  -3.82
iter:  17 07:11:55  -111.807180c -6.03  -3.98
iter:  18 07:12:40  -111.807083c -6.39  -4.03c
iter:  19 07:13:24  -111.807038c -6.77  -4.11c
iter:  20 07:14:07  -111.807125c -6.94  -4.17c
iter:  21 07:14:53  -111.806958c -6.60  -4.13c
iter:  22 07:15:35  -111.806977c -7.03  -4.28c
iter:  23 07:16:19  -111.806995c -7.26  -4.46c
iter:  24 07:17:04  -111.806995c -7.41c -4.48c

Converged after 24 iterations.

Dipole moment: (0.396448, 0.794562, -0.119062) |e|*Ang

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

Kinetic:       -190.095833
Potential:      +25.120495
External:        +0.000000
XC:             +57.052517
Entropy (-ST):   -2.135247
Local:           -2.816551
--------------------------
Free energy:   -112.874619
Extrapolated:  -111.806995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40984    1.43985
  0   291     -0.37102    1.27100
  0   292     -0.35832    1.21124
  0   293     -0.33290    1.08712

  1   290     -0.38458    1.33263
  1   291     -0.36256    1.23140
  1   292     -0.33698    1.10735
  1   293     -0.29849    0.91550


Fermi level: -0.31543

No gap

Forces in eV/Ang:
  0 Pd    0.08909   -0.00135    0.01272
  1 Pd    0.04473   -0.01121    0.06583
  2 Pd   -0.05990   -0.02197   -0.03873
  3 Au    0.04075    0.01736   -0.12233
  4 Pd   -0.01015   -0.03014   -0.12658
  5 Pd   -0.07826    0.06799   -0.09620
  6 Au    0.02294   -0.00621    0.05446
  7 Pd    0.02490    0.03466    0.16137
  8 Au    0.00124   -0.00288   -0.03968
  9 Pd   -0.00671    0.04986   -0.03979
 10 Pd   -0.09811    0.02209   -0.01731
 11 Pd    0.00610    0.13348   -0.01691
 12 Pd    0.03370   -0.03567    0.04109
 13 Pd    0.00078    0.00989    0.02515
 14 Pd    0.04223   -0.00171   -0.02199
 15 Au   -0.03488   -0.09664   -0.02135
 16 Au    0.04073    0.05917    0.02618
 17 Pd   -0.01660   -0.07693    0.02201
 18 Au    0.08803    0.06981    0.07552
 19 Pd    0.02848   -0.00297    0.09227
 20 Pd    0.01737   -0.04910    0.03321
 21 Pd    0.08783   -0.03509    0.06753
 22 Pd    0.00269    0.06354   -0.03815
 23 Au   -0.08886    0.04328    0.03433
 24 Pd    0.01278   -0.07555    0.02650
 25 Pd    0.09531    0.01242    0.01832
 26 Pd   -0.05039    0.05346   -0.12514
 27 Pd   -0.08547   -0.09719   -0.01259
 28 Pd   -0.00536   -0.03379    0.05852
 29 Pd   -0.09862   -0.02245    0.02507
 30 Pd    0.03594   -0.01758   -0.06228
 31 Au   -0.03136   -0.01352    0.04590
 32 Pd    0.05455   -0.04331   -0.00427
 33 Pd    0.01085    0.04706   -0.02631
 34 Pd    0.04472    0.04779   -0.16622
 35 Pd    0.06299    0.02387    0.11292
 36 Pd   -0.01414   -0.03392    0.04708
 37 Pd   -0.06476   -0.02705   -0.04458
 38 Pd   -0.14069   -0.01787   -0.00662

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356302    0.019735   10.198445    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072282    2.178617   10.148096    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601920    4.064391   10.866982    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.836250    1.796738   10.735738    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.230352    3.662467   11.611522    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494009    1.462741   11.621696    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.922783    3.321656   12.527905    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144313    1.097900   12.550610    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.715228    2.914917   13.330165    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896496    0.717447   13.330524    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.425589    2.566367   14.136689    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599794    0.346244   14.129047    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054207    2.201576   14.979259    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268337   -0.017333   14.947928    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.753589    1.839587   15.814363    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.585414    4.036858   15.836998    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.489137    1.443991   16.610594    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.326949    3.672013   16.617558    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.254007    1.139526   17.550112    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.018004    3.315747   17.512300    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.955996    0.719881   18.309122    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.652531    2.915203   18.307065    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564232    0.357462   19.082665    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.357439    2.624166   19.186316    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868536    4.404289   10.090880    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667547    6.572630   10.088724    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372539    6.227807   10.865156    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006985    5.850611   11.639730    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752104    5.510559   12.511022    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.526355    5.126056   13.316607    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163326    4.790711   14.166311    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.651943    6.597499   14.982108    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.828329    4.397510   15.004421    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400200    6.225675   15.793365    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.104307    5.837642   16.603905    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779459    5.475927   17.567293    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481467    5.147671   18.278655    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.160085    4.786231   18.993085    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.877355    6.911341   18.992902    ( 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 07:18:10  -112.976781  -1.98
iter:   2 07:18:53  -114.869423  -2.13  -2.17
iter:   3 07:19:37  -113.600672  -2.45  -2.04
iter:   4 07:20:20  -111.921851  -3.12  -2.12
iter:   5 07:21:05  -111.883041  -3.68  -2.81
iter:   6 07:21:47  -111.874069c -4.20  -2.93
iter:   7 07:22:30  -111.867166c -4.27  -3.04
iter:   8 07:23:13  -111.866206c -4.54  -3.19
iter:   9 07:23:58  -111.865427c -4.98  -3.29
iter:  10 07:24:42  -111.866350c -5.06  -3.36
iter:  11 07:25:24  -111.867115c -5.22  -3.37
iter:  12 07:26:08  -111.863421c -5.12  -3.39
iter:  13 07:26:50  -111.863426c -5.69  -3.69
iter:  14 07:27:35  -111.863416c -5.97  -3.83
iter:  15 07:28:18  -111.863378c -6.03  -3.97
iter:  16 07:29:00  -111.863465c -6.25  -4.12c
iter:  17 07:29:44  -111.863469c -6.53  -4.11c
iter:  18 07:30:27  -111.863271c -6.70  -4.13c
iter:  19 07:31:13  -111.863347c -6.97  -4.30c
iter:  20 07:31:56  -111.863296c -7.03  -4.39c
iter:  21 07:32:39  -111.863304c -7.24  -4.52c
iter:  22 07:33:24  -111.863337c -7.42c -4.68c

Converged after 22 iterations.

Dipole moment: (0.766118, 1.295473, -0.176826) |e|*Ang

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

Kinetic:       -192.833271
Potential:      +27.328814
External:        +0.000000
XC:             +57.506618
Entropy (-ST):   -2.115685
Local:           -2.807656
--------------------------
Free energy:   -112.921180
Extrapolated:  -111.863337

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42277    1.44061
  0   291     -0.38177    1.26175
  0   292     -0.36579    1.18590
  0   293     -0.34552    1.08653

  1   290     -0.40005    1.34465
  1   291     -0.37685    1.23866
  1   292     -0.34457    1.08181
  1   293     -0.30242    0.87193


Fermi level: -0.32818

No gap

Forces in eV/Ang:
  0 Pd    0.03556   -0.02167   -0.02370
  1 Pd    0.05191   -0.01299    0.00470
  2 Pd   -0.04321   -0.01653   -0.03690
  3 Au   -0.00923    0.03021   -0.04559
  4 Pd   -0.00041   -0.01501   -0.02676
  5 Pd    0.01317    0.00146   -0.03378
  6 Au    0.03285   -0.02340    0.04262
  7 Pd   -0.01932   -0.01106    0.06557
  8 Au   -0.04515    0.01745   -0.05282
  9 Pd    0.00328    0.00349    0.01456
 10 Pd   -0.05711    0.03694   -0.01113
 11 Pd   -0.01339    0.03349   -0.01220
 12 Pd    0.02988    0.00164    0.07456
 13 Pd   -0.01070    0.02568    0.02888
 14 Pd    0.04008   -0.04495    0.01494
 15 Au   -0.01224    0.00945    0.01263
 16 Au    0.03892    0.02308    0.02344
 17 Pd   -0.02781    0.01550   -0.02772
 18 Au    0.00229    0.00247    0.06204
 19 Pd    0.03346    0.03800    0.01390
 20 Pd   -0.02250   -0.02261   -0.01066
 21 Pd    0.05502    0.00418    0.01876
 22 Pd    0.00863    0.00693   -0.03934
 23 Au   -0.02631   -0.03199    0.00018
 24 Pd    0.00778   -0.02850    0.00310
 25 Pd    0.04119    0.01700    0.01730
 26 Pd   -0.02723    0.01685   -0.04497
 27 Pd   -0.01125   -0.00800    0.01472
 28 Pd   -0.00235    0.00372    0.02640
 29 Pd   -0.04164    0.05723   -0.01999
 30 Pd   -0.03097   -0.03951   -0.05091
 31 Au    0.02241   -0.01113    0.05502
 32 Pd    0.06795   -0.04994    0.02954
 33 Pd   -0.00586   -0.01630   -0.01942
 34 Pd    0.00453    0.00184   -0.07781
 35 Pd    0.01245    0.02524    0.01375
 36 Pd    0.00191   -0.02155   -0.01442
 37 Pd   -0.04948   -0.02580   -0.00663
 38 Pd   -0.04429    0.03163    0.04299

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.369230    0.018476   10.205821    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080093    2.175121   10.156698    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595673    4.063976   10.859619    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.839375    1.798839   10.715832    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.225791    3.659738   11.597007    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493931    1.464581   11.607967    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.925664    3.319623   12.534433    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140166    1.097522   12.565007    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.710078    2.915666   13.320040    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897448    0.719610   13.328903    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.419193    2.572154   14.132953    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598991    0.352379   14.123391    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056961    2.200711   14.989981    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266498   -0.014890   14.950457    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.756627    1.834754   15.816416    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.582985    4.036668   15.840724    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.497583    1.447720   16.614693    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325588    3.671116   16.614410    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.261161    1.144990   17.567992    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.026911    3.321813   17.522242    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.958506    0.714454   18.312467    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.659379    2.913527   18.314974    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563819    0.359729   19.076719    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.349523    2.625422   19.194386    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869812    4.398903   10.093984    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675790    6.573630   10.092831    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367146    6.231646   10.854121    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.997710    5.846096   11.635765    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.750136    5.510192   12.514890    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.521889    5.132115   13.312834    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.158610    4.787592   14.157875    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.652376    6.595008   14.991467    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.836206    4.390361   15.009508    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400307    6.223956   15.789320    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.109247    5.838581   16.587912    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783885    5.478425   17.581508    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480874    5.145261   18.279266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150736    4.784020   18.984645    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.860379    6.911002   18.991327    ( 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 07:34:29  -112.095361  -2.58
iter:   2 07:35:15  -112.071406  -2.91  -2.53
iter:   3 07:35:59  -111.951813c -3.54  -2.61
iter:   4 07:36:41  -111.919163c -4.02  -2.75
iter:   5 07:37:26  -111.883154c -4.60  -2.85
iter:   6 07:38:08  -111.880920c -4.65  -3.28
iter:   7 07:38:54  -111.879963c -4.97  -3.43
iter:   8 07:39:38  -111.879584c -5.29  -3.54
iter:   9 07:40:20  -111.879745c -5.56  -3.65
iter:  10 07:41:06  -111.880316c -5.57  -3.78
iter:  11 07:41:47  -111.879328c -5.83  -3.60
iter:  12 07:42:33  -111.879227c -6.02  -3.78
iter:  13 07:43:17  -111.879167c -6.45  -4.05c
iter:  14 07:44:00  -111.879178c -6.43  -4.16c
iter:  15 07:44:45  -111.879084c -6.53  -4.34c
iter:  16 07:45:27  -111.879077c -7.12  -4.43c
iter:  17 07:46:11  -111.879074c -7.40c -4.47c

Converged after 17 iterations.

Dipole moment: (0.821650, 1.254873, -0.170352) |e|*Ang

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

Kinetic:       -193.885110
Potential:      +28.170886
External:        +0.000000
XC:             +57.685671
Entropy (-ST):   -2.107761
Local:           -2.796641
--------------------------
Free energy:   -112.932954
Extrapolated:  -111.879074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42838    1.43935
  0   291     -0.38619    1.25475
  0   292     -0.37001    1.17770
  0   293     -0.35060    1.08233

  1   290     -0.40670    1.34789
  1   291     -0.38271    1.23842
  1   292     -0.34814    1.07013
  1   293     -0.30538    0.85740


Fermi level: -0.33409

No gap

Forces in eV/Ang:
  0 Pd    0.01271   -0.02260   -0.02838
  1 Pd    0.01752   -0.01112   -0.00662
  2 Pd   -0.00294   -0.00434   -0.01967
  3 Au    0.00440    0.00370   -0.00833
  4 Pd    0.00961   -0.00287    0.01218
  5 Pd    0.01790   -0.01517   -0.00050
  6 Au   -0.01381   -0.01641    0.02211
  7 Pd   -0.00652    0.00052    0.00168
  8 Au    0.00154    0.01463   -0.01716
  9 Pd   -0.01473   -0.00556    0.03535
 10 Pd   -0.03975    0.02449   -0.00539
 11 Pd    0.00325    0.00950    0.00477
 12 Pd    0.00801    0.00290    0.05615
 13 Pd    0.00235    0.00103    0.02457
 14 Pd    0.05091   -0.02955    0.02244
 15 Au   -0.00662   -0.00902   -0.00993
 16 Au    0.00228    0.00513   -0.00564
 17 Pd   -0.00445    0.02203   -0.01852
 18 Au   -0.01194    0.01036    0.03055
 19 Pd    0.00640    0.01895   -0.00975
 20 Pd   -0.01137    0.01170   -0.01116
 21 Pd    0.00651    0.01114   -0.01031
 22 Pd   -0.01051   -0.02827   -0.03286
 23 Au    0.00686   -0.02810   -0.00218
 24 Pd   -0.00516    0.01596   -0.00293
 25 Pd   -0.00465    0.00955    0.01437
 26 Pd    0.00395   -0.00253   -0.00581
 27 Pd    0.02522    0.00543    0.02254
 28 Pd   -0.00609    0.02578    0.01613
 29 Pd   -0.02909    0.02884   -0.03160
 30 Pd   -0.00178   -0.02463   -0.03001
 31 Au   -0.00789    0.01231    0.02037
 32 Pd    0.01969   -0.01529    0.01454
 33 Pd    0.02035   -0.00170   -0.01126
 34 Pd   -0.00916   -0.02131    0.00942
 35 Pd   -0.02033    0.02358   -0.00386
 36 Pd    0.00570   -0.00401   -0.01445
 37 Pd   -0.01494   -0.01166    0.00081
 38 Pd   -0.00040    0.00758    0.04738

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.373170    0.015581   10.203766    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083608    2.173169   10.157587    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594094    4.063220   10.855971    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.840513    1.799807   10.711557    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.225984    3.658910   11.595603    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495700    1.463258   11.605295    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.925175    3.317042   12.538096    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138849    1.097716   12.567903    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.708976    2.917453   13.315832    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896033    0.720024   13.332297    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.413225    2.576208   14.131772    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599215    0.354800   14.122659    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058271    2.200671   14.998731    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266638   -0.014292   14.954234    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763249    1.830587   15.819350    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.581786    4.035512   15.840114    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500098    1.449408   16.615238    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324453    3.672833   16.611833    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.260632    1.147420   17.574653    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.029326    3.324997   17.523083    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.957744    0.714773   18.311850    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.661584    2.914462   18.315283    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562540    0.356992   19.071690    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.348721    2.622273   19.195202    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869422    4.399650   10.094342    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676864    6.575023   10.095238    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.366696    6.232212   10.851237    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.998841    5.845728   11.637640    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748904    5.512733   12.517652    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517544    5.136292   13.308621    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.157507    4.784216   14.152617    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.651113    6.595710   14.996010    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.840266    4.387402   15.012012    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.402521    6.223358   15.787212    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.109419    5.836778   16.585993    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782387    5.481767   17.583658    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481344    5.144255   18.277727    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147275    4.782218   18.983324    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.857052    6.911715   18.996624    ( 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 07:47:17  -111.973069  -3.34
iter:   2 07:48:00  -114.164633  -2.89  -2.73
iter:   3 07:48:43  -111.909537  -3.25  -2.04
iter:   4 07:49:25  -111.884377  -4.20  -3.00
iter:   5 07:50:08  -111.883980c -4.97  -3.59
iter:   6 07:50:53  -111.883488c -5.44  -3.70
iter:   7 07:51:37  -111.883363c -5.69  -3.84
iter:   8 07:52:20  -111.883163c -6.16  -3.99
iter:   9 07:53:04  -111.883060c -6.25  -4.10c
iter:  10 07:53:49  -111.883094c -6.45  -4.31c
iter:  11 07:54:32  -111.883070c -6.92  -4.43c
iter:  12 07:55:14  -111.883040c -7.12  -4.29c
iter:  13 07:55:59  -111.883070c -7.39  -4.46c
iter:  14 07:56:53  -111.883061c -7.31  -4.63c
iter:  15 07:57:40  -111.883082c -7.72c -4.87c

Converged after 15 iterations.

Dipole moment: (1.102352, 1.341835, -0.178306) |e|*Ang

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

Kinetic:       -194.304723
Potential:      +28.533155
External:        +0.000000
XC:             +57.744454
Entropy (-ST):   -2.107430
Local:           -2.802254
--------------------------
Free energy:   -112.936797
Extrapolated:  -111.883082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42887    1.43761
  0   291     -0.38641    1.25146
  0   292     -0.37127    1.17930
  0   293     -0.35119    1.08070

  1   290     -0.40763    1.34790
  1   291     -0.38272    1.23409
  1   292     -0.34826    1.06611
  1   293     -0.30699    0.86077


Fermi level: -0.33502

No gap

Forces in eV/Ang:
  0 Pd    0.00615   -0.01332   -0.01189
  1 Pd    0.00926   -0.00562   -0.00152
  2 Pd    0.00690   -0.00172   -0.02301
  3 Au    0.00864   -0.00575   -0.00199
  4 Pd    0.00333   -0.00043    0.00134
  5 Pd    0.01073   -0.01209   -0.00767
  6 Au   -0.00899   -0.01051    0.00276
  7 Pd   -0.01438    0.00559    0.00477
  8 Au   -0.00104    0.00121   -0.01038
  9 Pd   -0.00484    0.00596    0.02364
 10 Pd   -0.00246    0.00403   -0.00964
 11 Pd    0.00825   -0.00045   -0.00764
 12 Pd   -0.00435    0.00412    0.02194
 13 Pd   -0.00695    0.00401    0.01021
 14 Pd    0.02135   -0.01368   -0.00039
 15 Au   -0.00142    0.00919   -0.01577
 16 Au    0.00934   -0.00822   -0.01205
 17 Pd    0.00118    0.01235   -0.01334
 18 Au   -0.01095    0.01316    0.02521
 19 Pd    0.00507    0.00488   -0.00186
 20 Pd   -0.00312    0.01404    0.00172
 21 Pd   -0.00163    0.00859   -0.00019
 22 Pd   -0.00443   -0.01774   -0.01799
 23 Au    0.00620   -0.01237    0.00562
 24 Pd   -0.00599    0.00375    0.00540
 25 Pd    0.00187    0.00662    0.01176
 26 Pd    0.00963    0.00136   -0.00892
 27 Pd    0.01630    0.00754    0.00661
 28 Pd   -0.01222    0.01003    0.00661
 29 Pd   -0.00981    0.01795   -0.01973
 30 Pd   -0.00221   -0.00325   -0.01192
 31 Au   -0.00318    0.00818    0.01210
 32 Pd   -0.00335   -0.01086    0.00386
 33 Pd    0.01052   -0.01009   -0.02742
 34 Pd   -0.00038   -0.01059    0.01124
 35 Pd   -0.01210    0.01060    0.00346
 36 Pd   -0.00370   -0.00566   -0.00915
 37 Pd   -0.00480   -0.00997   -0.00024
 38 Pd   -0.01003   -0.00607    0.02767

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.376935    0.012815   10.201802    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086966    2.171304   10.158437    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592585    4.062498   10.852485    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.841601    1.800732   10.707473    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.226169    3.658119   11.594262    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497389    1.461994   11.602741    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.924708    3.314575   12.541597    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137590    1.097901   12.570670    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.707923    2.919160   13.311811    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894681    0.720420   13.335540    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407521    2.580082   14.130643    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599428    0.357114   14.121959    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059524    2.200632   15.007092    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266772   -0.013720   14.957842    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769577    1.826605   15.822154    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.580640    4.034408   15.839530    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.502501    1.451022   16.615758    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323369    3.674474   16.609372    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.260126    1.149743   17.581018    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.031633    3.328040   17.523887    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.957015    0.715077   18.311261    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663692    2.915355   18.315579    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561318    0.354377   19.066885    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.347954    2.619263   19.195982    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869050    4.400364   10.094685    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677890    6.576355   10.097539    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.366267    6.232754   10.848480    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.999922    5.845376   11.639432    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747727    5.515161   12.520291    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.513391    5.140284   13.304594    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.156453    4.780989   14.147592    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.649907    6.596381   15.000351    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.844145    4.384575   15.014405    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.404636    6.222786   15.785198    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.109584    5.835056   16.584159    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.780955    5.484960   17.585713    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481793    5.143293   18.276257    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143968    4.780496   18.982061    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.853873    6.912396   19.001686    ( 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 07:58:46  -111.939421  -3.38
iter:   2 07:59:32  -113.350368  -3.08  -2.79
iter:   3 08:00:15  -111.896350  -3.45  -2.14
iter:   4 08:01:00  -111.885346  -4.43  -3.18
iter:   5 08:01:43  -111.885237c -5.16  -3.66
iter:   6 08:02:27  -111.884784c -5.52  -3.68
iter:   7 08:03:10  -111.884698c -5.73  -3.87
iter:   8 08:03:52  -111.884591c -6.16  -4.02c
iter:   9 08:04:34  -111.884780c -6.31  -4.12c
iter:  10 08:05:17  -111.884522c -6.59  -4.02c
iter:  11 08:05:57  -111.884554c -6.79  -4.37c
iter:  12 08:06:40  -111.884502c -7.07  -4.45c
iter:  13 08:07:22  -111.884492c -7.38  -4.38c
iter:  14 08:08:03  -111.884473c -7.38  -4.61c
iter:  15 08:08:45  -111.884481c -7.65c -4.83c

Converged after 15 iterations.

Dipole moment: (1.370739, 1.425899, -0.187174) |e|*Ang

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

Kinetic:       -194.439374
Potential:      +28.635821
External:        +0.000000
XC:             +57.775100
Entropy (-ST):   -2.107060
Local:           -2.802497
--------------------------
Free energy:   -112.938011
Extrapolated:  -111.884481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42894    1.43610
  0   291     -0.38615    1.24813
  0   292     -0.37190    1.18018
  0   293     -0.35145    1.07977

  1   290     -0.40816    1.34830
  1   291     -0.38241    1.23052
  1   292     -0.34793    1.06224
  1   293     -0.30793    0.86319


Fermi level: -0.33546

No gap

Forces in eV/Ang:
  0 Pd   -0.00275   -0.00337    0.00521
  1 Pd   -0.00215    0.00063    0.00631
  2 Pd    0.01766    0.00485   -0.01451
  3 Au    0.01262   -0.01294    0.01164
  4 Pd   -0.00108    0.00390    0.00150
  5 Pd    0.00519   -0.01079   -0.00374
  6 Au   -0.00434   -0.00459   -0.01397
  7 Pd   -0.01949    0.01217    0.00363
  8 Au   -0.00289   -0.01048   -0.00327
  9 Pd    0.00278    0.01509    0.01697
 10 Pd    0.03340   -0.01510   -0.01062
 11 Pd    0.01425   -0.01335   -0.01320
 12 Pd   -0.01487    0.00597   -0.00823
 13 Pd   -0.01345    0.00466    0.00047
 14 Pd   -0.00708    0.00259   -0.01581
 15 Au    0.00376    0.02912   -0.01566
 16 Au    0.01389   -0.01941   -0.01440
 17 Pd    0.00495    0.00528   -0.00459
 18 Au   -0.00951    0.01409    0.02058
 19 Pd    0.00083   -0.01104    0.00257
 20 Pd    0.00450    0.01666    0.00930
 21 Pd   -0.01111    0.00742    0.00222
 22 Pd   -0.00033   -0.01108   -0.00437
 23 Au    0.00310    0.00280    0.01045
 24 Pd   -0.00613   -0.00185    0.01835
 25 Pd    0.00261    0.00251    0.01593
 26 Pd    0.01598    0.00210    0.00364
 27 Pd    0.01332    0.01195   -0.00160
 28 Pd   -0.01694   -0.00355   -0.00138
 29 Pd    0.00934    0.00622   -0.00569
 30 Pd   -0.00060    0.01666    0.01038
 31 Au    0.00227    0.00458    0.00769
 32 Pd   -0.02688   -0.00301   -0.00430
 33 Pd    0.00047   -0.01725   -0.03545
 34 Pd    0.00493   -0.00175    0.02285
 35 Pd   -0.00351    0.00039    0.00622
 36 Pd   -0.01362   -0.00547   -0.00956
 37 Pd    0.00742   -0.00562    0.00071
 38 Pd   -0.01400   -0.01985    0.01092

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    24.930    24.930   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    104.229   104.229   1.5% ||
Hamiltonian:                                16.472     0.099   0.0% |
 Atomic:                                     2.907     1.857   0.0% |
  XC Correction:                             1.051     1.051   0.0% |
 Calculate atomic Hamiltonians:              8.232     8.232   0.1% |
 Communicate:                                0.171     0.171   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 5.000     5.000   0.1% |
LCAO initialization:                        65.170     0.383   0.0% |
 LCAO eigensolver:                           7.125     0.002   0.0% |
  Calculate projections:                     0.025     0.025   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 2.678     2.678   0.0% |
  Orbital Layouts:                           0.321     0.321   0.0% |
  Potential matrix:                          4.043     4.043   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              55.454    55.454   0.8% |
 Set positions (LCAO WFS):                   2.209     1.305   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.610     0.610   0.0% |
  ST tci:                                    0.226     0.226   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.488     0.488   0.0% |
Redistribute:                                0.352     0.352   0.0% |
SCF-cycle:                                6558.189   116.625   1.7% ||
 Davidson:                                5568.269  1063.802  15.6% |-----|
  Apply H:                                 601.698   586.705   8.6% |--|
   HMM T:                                   14.993    14.993   0.2% |
  Subspace diag:                           981.695     0.051   0.0% |
   calc_h_matrix:                          739.403   143.466   2.1% ||
    Apply H:                               595.937   580.351   8.5% |--|
     HMM T:                                 15.586    15.586   0.2% |
   diagonalize:                             19.975    19.975   0.3% |
   rotate_psi:                             222.266   222.266   3.3% ||
  calc. matrices:                         2069.621   874.445  12.8% |----|
   Apply H:                               1195.175  1165.402  17.1% |------|
    HMM T:                                  29.773    29.773   0.4% |
  diagonalize:                             445.542   445.542   6.5% |--|
  rotate_psi:                              405.912   405.912   6.0% |-|
 Density:                                  532.995     0.009   0.0% |
  Atomic density matrices:                   1.699     1.699   0.0% |
  Mix:                                     219.564   219.564   3.2% ||
  Multipole moments:                         0.123     0.123   0.0% |
  Pseudo density:                          311.599   311.589   4.6% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              319.476     2.073   0.0% |
  Atomic:                                   46.945    25.303   0.4% |
   XC Correction:                           21.642    21.642   0.3% |
  Calculate atomic Hamiltonians:           169.677   169.677   2.5% ||
  Communicate:                               2.437     2.437   0.0% |
  Poisson:                                   1.182     1.182   0.0% |
  XC 3D grid:                               97.161    97.161   1.4% ||
 Orthonormalize:                            20.823     0.004   0.0% |
  calc_s_matrix:                             3.242     3.242   0.0% |
  inverse-cholesky:                          0.363     0.363   0.0% |
  projections:                              11.666    11.666   0.2% |
  rotate_psi_s:                              5.548     5.548   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      37.630    37.630   0.6% |
-------------------------------------------------------------------
Total:                                              6807.460 100.0%

Memory usage: 966.41 MiB
Date: Mon Mar 27 08:08:59 2023
