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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 07:28:39 2023
Arch:   x86_64
Pid:    89156
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: 176.02 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                          
             Au     Pd      Pd     Au          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Au                   
             Au     Pd             Pd          
              Pd      Pd    APd                
        Pd             Pd             Pd       
                PAu    Pd       Au             
           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 Au     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 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 Au     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 Pd     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 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Au     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 Au     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 Au     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 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 07:30:10  -145.479025
iter:   2 07:30:43  -138.708192  -1.28  -1.20
iter:   3 07:31:16  -142.867268  -1.58  -1.25
iter:   4 07:31:49  -135.440375  -1.42  -1.24
iter:   5 07:32:22  -126.840825  -0.70  -1.29
iter:   6 07:32:56  -121.760870  -1.23  -1.57
iter:   7 07:33:30  -115.392348  -1.83  -1.78
iter:   8 07:34:03  -113.685328  -2.13  -1.83
iter:   9 07:34:37  -113.394313  -2.27  -1.91
iter:  10 07:35:11  -113.563613c -2.30  -1.99
iter:  11 07:35:44  -112.575542  -2.82  -2.03
iter:  12 07:36:18  -112.501492  -2.94  -2.15
iter:  13 07:36:51  -112.475628c -3.12  -2.22
iter:  14 07:37:25  -112.276457c -3.30  -2.23
iter:  15 07:37:59  -112.199097c -2.83  -2.33
iter:  16 07:38:34  -112.265957c -3.77  -2.51
iter:  17 07:39:08  -112.265222c -3.69  -2.49
iter:  18 07:39:42  -112.167733c -3.85  -2.47
iter:  19 07:40:16  -112.164309c -3.69  -2.74
iter:  20 07:40:50  -112.162947c -4.48  -2.93
iter:  21 07:41:24  -112.160084c -4.73  -2.98
iter:  22 07:41:58  -112.159048c -4.56  -3.14
iter:  23 07:42:32  -112.159448c -5.08  -3.34
iter:  24 07:43:13  -112.159220c -5.05  -3.28
iter:  25 07:44:02  -112.156976c -5.55  -3.47
iter:  26 07:44:51  -112.156736c -5.65  -3.68
iter:  27 07:45:41  -112.156283c -5.68  -3.82
iter:  28 07:46:31  -112.156270c -6.59  -4.04c
iter:  29 07:47:19  -112.156192c -6.63  -4.13c
iter:  30 07:48:08  -112.157286c -6.35  -4.18c
iter:  31 07:48:57  -112.156225c -6.79  -3.91
iter:  32 07:49:47  -112.156368c -7.21  -4.30c
iter:  33 07:50:37  -112.156461c -7.41c -4.45c

Converged after 33 iterations.

Dipole moment: (0.824638, 0.390005, -0.026896) |e|*Ang

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

Kinetic:       -189.158495
Potential:      +24.009694
External:        +0.000000
XC:             +56.868823
Entropy (-ST):   -2.194206
Local:           -2.779381
--------------------------
Free energy:   -113.253564
Extrapolated:  -112.156461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37300    1.47057
  0   291     -0.34514    1.35531
  0   292     -0.32766    1.27671
  0   293     -0.27356    1.01361

  1   290     -0.32166    1.24878
  1   291     -0.30084    1.14888
  1   292     -0.29703    1.13019
  1   293     -0.25276    0.90986


Fermi level: -0.27084

No gap

Forces in eV/Ang:
  0 Pd    0.31692    0.12923    0.34333
  1 Pd   -0.04826   -0.12557    0.38418
  2 Pd    0.26983    0.32886   -0.08703
  3 Au   -0.12254   -0.30431   -0.62232
  4 Pd   -0.10091    0.01348   -0.21013
  5 Au    0.25631    0.03936   -0.75967
  6 Pd   -0.33952   -0.01648    0.06297
  7 Pd    0.10015    0.10317   -0.18965
  8 Au    0.01326    0.23133    0.41533
  9 Pd   -0.08974   -0.31430    0.10526
 10 Pd    0.10429    0.10252    0.26071
 11 Pd   -0.09224   -0.17403    0.40604
 12 Au   -0.04310   -0.03851   -0.00135
 13 Pd   -0.03343   -0.08406    0.16298
 14 Pd    0.00638   -0.18417    0.00686
 15 Pd    0.18710    0.08911   -0.13609
 16 Pd    0.15019   -0.11342   -0.14200
 17 Pd    0.00774    0.05876    0.15252
 18 Pd    0.01523    0.18405    0.33395
 19 Pd   -0.15464   -0.02781    0.31781
 20 Pd    0.06874   -0.05039   -0.02151
 21 Au   -0.06173   -0.14742    0.44946
 22 Pd    0.08633   -0.12175   -0.08492
 23 Pd    0.15776   -0.02540   -0.23821
 24 Au    0.01137    0.01518   -0.47661
 25 Pd   -0.00794    0.01632    0.09677
 26 Pd   -0.25124   -0.23069    0.03295
 27 Au   -0.26462   -0.22620   -0.24477
 28 Pd    0.16004    0.22016    0.25148
 29 Pd    0.12367    0.16112    0.03458
 30 Pd   -0.11555    0.14063    0.18101
 31 Pd    0.11066   -0.05439   -0.11507
 32 Pd   -0.07560    0.14789   -0.15038
 33 Pd    0.02192   -0.01473   -0.05416
 34 Pd   -0.08281    0.02430    0.02945
 35 Au   -0.03482    0.22000    0.56233
 36 Pd    0.26723    0.00919   -0.05836
 37 Pd   -0.15389    0.01885   -0.47826
 38 Pd   -0.35750    0.00111   -0.51044

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.311341    0.012923   10.103347    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069656    2.185655   10.107432    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.614383    4.062942   10.879537    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.780313    1.801413   10.826008    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269558    3.665035   11.686452    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.510447    1.469410   11.631498    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937946    3.295670   12.532986    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.187080    1.109423   12.507724    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.691310    2.954082   13.387448    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886178    0.701308   13.356441    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392662    2.574833   14.191211    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578176    0.348965   14.205744    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.070171    2.194361   14.984230    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276306   -0.008406   15.000664    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793206    1.813426   15.804276    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606110    4.038966   15.789981    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499836    1.454133   16.608616    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280422    3.669562   16.638067    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178588    1.117511   17.475436    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.956434    3.294537   17.473822    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902025    0.727698   18.259115    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.683811    2.916208   18.306212    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596033    0.354194   19.072000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.398009    2.562040   19.056670    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.870451    4.397942   10.021353    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663352    6.596268   10.078691    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.357109    6.205199   10.891534    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.048019    5.839279   11.682988    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.782734    5.517545   12.551838    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497184    5.145273   13.349373    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165511    4.776856   14.183242    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.675213    6.589197   14.972859    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.861754    4.411213   14.969327    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384425    6.226794   15.798175    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.066201    5.864328   16.625761    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.763248    5.517530   17.498274    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.511539    5.130080   18.255430    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.161676    4.764677   19.032665    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.936147    6.961116   19.029448    ( 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 07:52:12  -122.963952  -1.41
iter:   2 07:53:16  -179.092961  -0.88  -1.69
iter:   3 07:54:09  -120.465042  -1.56  -1.31
iter:   4 07:54:59  -113.772493  -2.01  -1.85
iter:   5 07:55:51  -112.748944  -2.57  -2.24
iter:   6 07:56:43  -112.732434  -3.03  -2.43
iter:   7 07:57:34  -112.589853c -3.25  -2.41
iter:   8 07:58:27  -112.511785c -3.88  -2.55
iter:   9 07:59:18  -112.482995c -3.54  -2.69
iter:  10 08:00:09  -112.460125c -3.86  -2.79
iter:  11 08:00:59  -112.457559c -4.43  -3.01
iter:  12 08:01:50  -112.453426c -4.60  -3.09
iter:  13 08:02:43  -112.466486c -4.88  -3.19
iter:  14 08:03:34  -112.453733c -4.54  -3.09
iter:  15 08:04:27  -112.453278c -5.36  -3.33
iter:  16 08:05:18  -112.452443c -5.27  -3.47
iter:  17 08:06:11  -112.452552c -5.35  -3.62
iter:  18 08:07:02  -112.452542c -5.65  -3.78
iter:  19 08:07:54  -112.452415c -6.08  -3.86
iter:  20 08:08:45  -112.452094c -6.10  -3.97
iter:  21 08:09:37  -112.452456c -6.61  -4.12c
iter:  22 08:10:29  -112.451890c -6.70  -4.03c
iter:  23 08:11:20  -112.452126c -6.91  -4.19c
iter:  24 08:12:11  -112.452026c -7.03  -4.23c
iter:  25 08:12:59  -112.452076c -6.92  -4.41c
iter:  26 08:13:45  -112.452063c -7.22  -4.64c
iter:  27 08:14:27  -112.452122c -7.55c -4.83c

Converged after 27 iterations.

Dipole moment: (-0.110346, -0.411071, 0.074634) |e|*Ang

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

Kinetic:       -194.654062
Potential:      +28.518257
External:        +0.000000
XC:             +57.563886
Entropy (-ST):   -2.188520
Local:           -2.785943
--------------------------
Free energy:   -113.546382
Extrapolated:  -112.452122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37939    1.44224
  0   291     -0.35770    1.35099
  0   292     -0.33617    1.25328
  0   293     -0.29070    1.03158

  1   290     -0.33273    1.23714
  1   291     -0.31391    1.14654
  1   292     -0.30770    1.11604
  1   293     -0.26702    0.91339


Fermi level: -0.28439

No gap

Forces in eV/Ang:
  0 Pd    0.26081    0.01708    0.08865
  1 Pd   -0.00599    0.01134    0.14382
  2 Pd   -0.06987    0.02194    0.02449
  3 Au    0.12789    0.02454   -0.12170
  4 Pd   -0.11406   -0.00835   -0.07103
  5 Au   -0.19470    0.08454   -0.22021
  6 Pd    0.06268    0.02717   -0.03864
  7 Pd   -0.10222   -0.02479    0.13716
  8 Au    0.01400   -0.17287   -0.24390
  9 Pd    0.08873    0.09977   -0.07072
 10 Pd    0.02453   -0.05305   -0.06961
 11 Pd    0.07584    0.08733   -0.11564
 12 Au    0.01143   -0.01908    0.11398
 13 Pd    0.02074   -0.00987   -0.02386
 14 Pd   -0.02998    0.05769    0.14299
 15 Pd   -0.03901    0.06496    0.23916
 16 Pd    0.01207    0.03925    0.00627
 17 Pd    0.03647   -0.02396   -0.04185
 18 Pd    0.14031    0.08055    0.08845
 19 Pd    0.06115   -0.00118    0.13490
 20 Pd    0.04418   -0.04980   -0.02067
 21 Au    0.00029    0.01481    0.13574
 22 Pd   -0.02919    0.01181   -0.07186
 23 Pd    0.02585    0.01008   -0.11587
 24 Au    0.08479   -0.09151   -0.11448
 25 Pd    0.00317   -0.07871    0.04281
 26 Pd   -0.04719    0.05800    0.01243
 27 Au   -0.09042   -0.02024   -0.07611
 28 Pd   -0.12641   -0.01641   -0.05484
 29 Pd    0.10251   -0.03297    0.00397
 30 Pd   -0.02935    0.00287    0.06884
 31 Pd   -0.03903   -0.02830    0.18344
 32 Pd   -0.06807    0.05647    0.17199
 33 Pd   -0.01559   -0.01045    0.07274
 34 Pd    0.06738   -0.04230   -0.11179
 35 Au    0.09544   -0.07371    0.22855
 36 Pd   -0.00763   -0.03037   -0.05417
 37 Pd   -0.06787   -0.00632   -0.18412
 38 Pd   -0.28161    0.02551   -0.19726

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.347937    0.017836   10.121252    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067865    2.184014   10.132470    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.612809    4.073031   10.880263    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.791811    1.797105   10.797925    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254427    3.664411   11.673612    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.494562    1.479803   11.589183    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937098    3.298334   12.530114    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177942    1.109037   12.518704    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693188    2.940065   13.369736    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894045    0.705203   13.350953    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397832    2.571263   14.189454    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584540    0.354720   14.202197    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.070453    2.191328   14.996979    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277856   -0.011462   15.001769    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789992    1.815623   15.820469    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606076    4.048318   15.813641    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504673    1.455903   16.606024    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284691    3.668239   16.636913    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194674    1.130813   17.493102    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.959703    3.293759   17.496320    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908574    0.720944   18.256299    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.682411    2.914448   18.331859    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594762    0.352693   19.061972    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.404567    2.562581   19.038151    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880222    4.388034    9.997460    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663524    6.587820   10.085736    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.345988    6.206351   10.893692    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.031741    5.831762   11.668775    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.772272    5.520813   12.551523    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.511548    5.145313   13.350621    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.159538    4.780441   14.195160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673404    6.584762   14.990758    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.852367    4.420976   14.985123    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.383185    6.225280   15.805075    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.071836    5.860149   16.613910    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.773142    5.514369   17.536947    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.516884    5.126888   18.248003    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150496    4.764406   19.000925    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.896277    6.964002   18.995487    ( 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 08:15:43  -116.174035  -1.94
iter:   2 08:16:32  -143.128116  -1.34  -1.92
iter:   3 08:17:23  -115.956950  -1.95  -1.51
iter:   4 08:18:12  -113.002116  -2.44  -2.06
iter:   5 08:19:02  -112.630823  -3.10  -2.48
iter:   6 08:19:52  -112.638214  -3.63  -2.73
iter:   7 08:20:42  -112.563015c -3.96  -2.71
iter:   8 08:21:32  -112.558125c -4.50  -3.00
iter:   9 08:22:22  -112.553029c -4.24  -3.06
iter:  10 08:23:13  -112.550583c -4.71  -3.26
iter:  11 08:24:02  -112.550704c -5.33  -3.38
iter:  12 08:24:52  -112.554117c -5.17  -3.42
iter:  13 08:25:42  -112.548942c -5.10  -3.18
iter:  14 08:26:31  -112.548772c -5.33  -3.62
iter:  15 08:27:22  -112.548665c -5.72  -3.67
iter:  16 08:28:11  -112.548567c -6.06  -3.85
iter:  17 08:29:02  -112.548454c -5.98  -3.99
iter:  18 08:29:52  -112.548939c -6.14  -4.18c
iter:  19 08:30:41  -112.548438c -6.84  -4.08c
iter:  20 08:31:31  -112.548507c -7.15  -4.33c
iter:  21 08:32:08  -112.548514c -6.83  -4.40c
iter:  22 08:32:44  -112.548487c -7.27  -4.56c
iter:  23 08:33:20  -112.548501c -7.49c -4.62c

Converged after 23 iterations.

Dipole moment: (0.048155, -0.617217, 0.102529) |e|*Ang

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

Kinetic:       -195.455025
Potential:      +29.070841
External:        +0.000000
XC:             +57.698352
Entropy (-ST):   -2.177972
Local:           -2.773684
--------------------------
Free energy:   -113.637487
Extrapolated:  -112.548501

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38506    1.42653
  0   291     -0.36674    1.34876
  0   292     -0.34735    1.26091
  0   293     -0.30240    1.04234

  1   290     -0.34118    1.23197
  1   291     -0.32299    1.14426
  1   292     -0.30977    1.07901
  1   293     -0.27704    0.91576


Fermi level: -0.29393

No gap

Forces in eV/Ang:
  0 Pd    0.13018   -0.01226    0.02691
  1 Pd    0.04563    0.03870    0.06817
  2 Pd   -0.09960    0.00539    0.00747
  3 Au    0.01215    0.02506   -0.09209
  4 Pd   -0.04100   -0.02283   -0.00390
  5 Au   -0.03995   -0.03989   -0.11384
  6 Pd    0.06085    0.03366    0.02413
  7 Pd   -0.10664   -0.00380    0.16870
  8 Au   -0.00537    0.00602   -0.01740
  9 Pd    0.00636    0.08634    0.01168
 10 Pd   -0.04938   -0.01897   -0.08411
 11 Pd    0.05994    0.07562   -0.09466
 12 Au    0.07056   -0.00886    0.03419
 13 Pd    0.02006    0.01042   -0.03802
 14 Pd    0.03029    0.09124    0.02443
 15 Pd   -0.09978   -0.05963    0.02105
 16 Pd   -0.01576    0.03542    0.00069
 17 Pd    0.02102   -0.05074   -0.13563
 18 Pd    0.11226   -0.02775    0.01026
 19 Pd    0.09416    0.02209    0.08653
 20 Pd    0.03008   -0.02615    0.03876
 21 Au    0.01353    0.00865    0.09178
 22 Pd   -0.09052    0.04334   -0.06708
 23 Pd   -0.02862    0.03151   -0.04012
 24 Au    0.03252   -0.07652   -0.02283
 25 Pd    0.04880   -0.00838    0.04327
 26 Pd    0.00445    0.07983   -0.01698
 27 Au   -0.02694    0.01568   -0.05357
 28 Pd   -0.06978   -0.06002    0.00097
 29 Pd   -0.05559   -0.04017    0.05791
 30 Pd    0.01960   -0.03488   -0.05008
 31 Pd   -0.03557   -0.03760    0.06805
 32 Pd    0.07018   -0.06129    0.07990
 33 Pd    0.01806    0.02668   -0.01870
 34 Pd    0.08662    0.00071   -0.11373
 35 Au    0.00599   -0.03921    0.14587
 36 Pd   -0.05280   -0.02194    0.02395
 37 Pd   -0.02036    0.00059   -0.03786
 38 Pd   -0.15405    0.00853   -0.05990

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.389380    0.019898   10.138336    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.073634    2.187663   10.159860    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600086    4.083011   10.880548    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.797137    1.794882   10.762026    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.239754    3.660697   11.664314    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484747    1.478651   11.541555    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941607    3.304636   12.533553    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158342    1.109714   12.547720    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693359    2.938032   13.364926    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897297    0.716229   13.351844    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393760    2.568102   14.178981    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595596    0.366846   14.191297    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.081179    2.188027   15.008072    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281263   -0.012353   14.998517    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793461    1.828502   15.831660    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592846    4.044267   15.825611    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506440    1.460721   16.602979    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290040    3.660417   16.617002    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219885    1.134923   17.507303    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973938    3.296530   17.524561    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917236    0.713073   18.260897    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.683068    2.912963   18.364191    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581033    0.357194   19.045656    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.405163    2.567469   19.020175    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.889901    4.371678    9.976480    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671240    6.582955   10.097110    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338204    6.216297   10.892421    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.016485    5.827720   11.650489    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758780    5.515834   12.555077    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510859    5.141219   13.360862    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.158365    4.778477   14.195064    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668506    6.576048   15.007922    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.858269    4.417672   15.002736    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385809    6.228636   15.804416    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.086939    5.858742   16.590981    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.778012    5.509829   17.585261    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.514639    5.122110   18.247676    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.140114    4.764644   18.974039    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.849013    6.966659   18.963657    ( 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 08:34:14  -114.546813  -1.94
iter:   2 08:34:49  -132.848818  -1.61  -2.07
iter:   3 08:35:25  -114.514224  -2.16  -1.61
iter:   4 08:35:59  -112.784950  -2.70  -2.16
iter:   5 08:36:35  -112.638994  -3.34  -2.64
iter:   6 08:37:10  -112.630015c -4.01  -2.89
iter:   7 08:37:45  -112.622242c -4.33  -2.95
iter:   8 08:38:22  -112.613806c -4.14  -3.04
iter:   9 08:38:58  -112.615320c -4.87  -3.27
iter:  10 08:39:34  -112.612444c -5.16  -3.30
iter:  11 08:40:11  -112.610825c -4.86  -3.42
iter:  12 08:40:48  -112.610639c -5.29  -3.64
iter:  13 08:41:24  -112.610496c -5.79  -3.76
iter:  14 08:42:01  -112.610801c -5.80  -3.87
iter:  15 08:42:37  -112.610292c -6.25  -4.13c
iter:  16 08:43:14  -112.610616c -6.47  -3.99
iter:  17 08:43:49  -112.610616c -6.69  -4.23c
iter:  18 08:44:26  -112.610614c -6.83  -4.30c
iter:  19 08:45:01  -112.610674c -6.95  -4.41c
iter:  20 08:45:38  -112.610642c -7.24  -4.52c
iter:  21 08:46:14  -112.610664c -7.43c -4.71c

Converged after 21 iterations.

Dipole moment: (0.466647, -0.616698, 0.103768) |e|*Ang

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

Kinetic:       -196.345009
Potential:      +29.709404
External:        +0.000000
XC:             +57.862767
Entropy (-ST):   -2.161850
Local:           -2.756900
--------------------------
Free energy:   -113.691589
Extrapolated:  -112.610664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39739    1.42739
  0   291     -0.37488    1.33117
  0   292     -0.36333    1.27883
  0   293     -0.31527    1.04605

  1   290     -0.35252    1.22828
  1   291     -0.33412    1.13942
  1   292     -0.31324    1.03596
  1   293     -0.28844    0.91220


Fermi level: -0.30605

No gap

Forces in eV/Ang:
  0 Pd    0.02846   -0.03652   -0.02046
  1 Pd    0.02684    0.02444    0.03256
  2 Pd   -0.03922   -0.03519    0.02258
  3 Au   -0.00041    0.00444   -0.00160
  4 Pd   -0.01255    0.00053    0.03479
  5 Au    0.01611   -0.03983   -0.02982
  6 Pd    0.01858    0.01501    0.03611
  7 Pd   -0.02360    0.00939    0.05996
  8 Au   -0.00252    0.01363   -0.02756
  9 Pd   -0.02168    0.01522    0.03501
 10 Pd   -0.03686    0.01371   -0.05191
 11 Pd   -0.00399   -0.00276   -0.05700
 12 Au    0.04653    0.01028    0.01811
 13 Pd    0.00665    0.00233   -0.00997
 14 Pd    0.03452   -0.00976    0.01055
 15 Pd   -0.02546   -0.04349    0.01002
 16 Pd    0.01050    0.00740   -0.00511
 17 Pd    0.00648   -0.01333   -0.08732
 18 Pd    0.04083   -0.04223   -0.03341
 19 Pd    0.03684    0.01485    0.02714
 20 Pd   -0.00398   -0.00746    0.04796
 21 Au    0.00421    0.02496    0.04390
 22 Pd   -0.09061   -0.00569   -0.04631
 23 Pd   -0.01635    0.03247   -0.00998
 24 Au   -0.01604    0.01266    0.03001
 25 Pd    0.03270    0.04795    0.06806
 26 Pd    0.01136    0.04081    0.01163
 27 Au    0.03001   -0.01187   -0.02838
 28 Pd   -0.01980   -0.01460   -0.00377
 29 Pd   -0.06965    0.04085    0.01197
 30 Pd    0.04276   -0.01986   -0.11573
 31 Pd    0.00224   -0.00568    0.02216
 32 Pd    0.05581   -0.05213    0.02554
 33 Pd    0.01738   -0.00692   -0.06562
 34 Pd    0.01663    0.00305   -0.05622
 35 Au   -0.03475    0.01233    0.05667
 36 Pd   -0.03362   -0.01962    0.00722
 37 Pd   -0.00629    0.00928   -0.00261
 38 Pd   -0.02369    0.01207    0.05546

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.407116    0.016410   10.142181    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077860    2.191080   10.173883    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592821    4.082308   10.883592    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.799710    1.793824   10.749732    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.232800    3.660038   11.664838    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483006    1.474909   11.520805    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944137    3.308166   12.538634    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150405    1.111214   12.562328    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693387    2.937586   13.358183    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896107    0.720284   13.355971    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389151    2.568978   14.170362    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597889    0.369243   14.181882    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.089268    2.188255   15.014564    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282949   -0.012856   14.997088    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798176    1.829480   15.837744    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587446    4.039442   15.832747    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509235    1.462648   16.601073    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292570    3.657145   16.601886    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232481    1.132523   17.508849    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981638    3.298828   17.537464    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.919432    0.709479   18.267629    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.683403    2.915493   18.380820    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566418    0.356748   19.034764    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.404451    2.572724   19.012178    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.891090    4.368892    9.971998    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676992    6.587159   10.109579    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.336061    6.223288   10.894178    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.014654    5.823761   11.640674    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752308    5.513945   12.555593    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.504010    5.146279   13.364530    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.162694    4.776320   14.181832    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667848    6.572925   15.016673    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865089    4.411994   15.011605    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388432    6.228016   15.796548    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092602    5.858253   16.577505    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.775788    5.510558   17.608771    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.511107    5.118127   18.247245    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.135314    4.765919   18.962836    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.830280    6.969227   18.958953    ( 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 08:47:09  -112.724178  -2.54
iter:   2 08:47:45  -114.185332  -2.88  -2.70
iter:   3 08:48:22  -112.645403  -3.23  -2.13
iter:   4 08:48:59  -112.636940  -4.02  -3.05
iter:   5 08:49:34  -112.631934c -4.59  -3.10
iter:   6 08:50:11  -112.629671c -4.77  -3.28
iter:   7 08:50:47  -112.629103c -4.87  -3.38
iter:   8 08:51:22  -112.629736c -5.19  -3.55
iter:   9 08:51:57  -112.628548c -5.43  -3.66
iter:  10 08:52:32  -112.629254c -5.66  -3.68
iter:  11 08:53:07  -112.628717c -5.80  -3.83
iter:  12 08:53:42  -112.628390c -6.17  -3.99
iter:  13 08:54:18  -112.628638c -6.41  -4.07c
iter:  14 08:54:52  -112.628309c -6.48  -4.13c
iter:  15 08:55:27  -112.628315c -6.64  -4.35c
iter:  16 08:56:02  -112.628263c -7.05  -4.41c
iter:  17 08:56:37  -112.628360c -7.38  -4.43c
iter:  18 08:57:12  -112.628320c -7.42c -4.46c

Converged after 18 iterations.

Dipole moment: (0.751029, -0.519590, 0.092131) |e|*Ang

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

Kinetic:       -196.470487
Potential:      +29.768096
External:        +0.000000
XC:             +57.887672
Entropy (-ST):   -2.154177
Local:           -2.736511
--------------------------
Free energy:   -113.705408
Extrapolated:  -112.628320

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40215    1.42929
  0   291     -0.37736    1.32307
  0   292     -0.36923    1.28620
  0   293     -0.31921    1.04428

  1   290     -0.35525    1.22079
  1   291     -0.33733    1.13411
  1   292     -0.31464    1.02143
  1   293     -0.29180    0.90754


Fermi level: -0.31035

No gap

Forces in eV/Ang:
  0 Pd   -0.01039   -0.01255   -0.03424
  1 Pd   -0.00083    0.01226    0.01077
  2 Pd    0.00392   -0.01342    0.00708
  3 Au   -0.00490    0.00889    0.02217
  4 Pd   -0.00502    0.00901    0.02473
  5 Au    0.04856   -0.03536   -0.00299
  6 Pd    0.01117   -0.01553    0.02050
  7 Pd    0.00882    0.01378   -0.01328
  8 Au   -0.00231    0.00528    0.00665
  9 Pd   -0.02465    0.00825    0.03864
 10 Pd   -0.01722    0.02305   -0.01229
 11 Pd   -0.00128   -0.01266   -0.02125
 12 Au    0.00963    0.00937    0.00333
 13 Pd    0.00303    0.00448   -0.00688
 14 Pd    0.03213   -0.03485    0.00543
 15 Pd   -0.00089   -0.02045   -0.01172
 16 Pd    0.00881   -0.00709   -0.00728
 17 Pd    0.00876    0.01378   -0.02917
 18 Pd   -0.02823   -0.02039   -0.01580
 19 Pd   -0.00339   -0.00046   -0.00568
 20 Pd   -0.01714    0.00873    0.02139
 21 Au   -0.01019    0.01200    0.01187
 22 Pd   -0.01668   -0.02295   -0.02868
 23 Pd    0.00477   -0.00373   -0.01071
 24 Au   -0.00729    0.02116    0.03510
 25 Pd    0.00853    0.03154    0.04832
 26 Pd    0.01128   -0.00945    0.01303
 27 Au    0.02916    0.00194   -0.02259
 28 Pd    0.00282    0.00483    0.01250
 29 Pd   -0.04891    0.02267   -0.00250
 30 Pd    0.01856   -0.00681   -0.06801
 31 Pd    0.00455   -0.00602    0.00323
 32 Pd    0.04043   -0.02102   -0.00418
 33 Pd    0.01631   -0.02668   -0.04760
 34 Pd   -0.01737    0.00126    0.00973
 35 Au   -0.03859    0.02320    0.01337
 36 Pd   -0.01220   -0.00500   -0.01552
 37 Pd    0.00063    0.01272   -0.00813
 38 Pd    0.00064    0.02082    0.04657

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.410066    0.014145   10.138673    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078546    2.193435   10.178193    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591392    4.080290   10.885248    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.800303    1.795153   10.750240    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.230412    3.661006   11.667909    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.487653    1.470116   11.516204    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946637    3.306995   12.541921    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149466    1.113023   12.564182    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693156    2.937112   13.356211    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893281    0.722856   13.361188    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386145    2.571708   14.166637    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598609    0.368669   14.176515    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.092074    2.189425   15.016744    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283776   -0.012353   14.995686    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802966    1.825694   15.840251    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585976    4.036199   15.833875    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510790    1.462401   16.599958    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294321    3.658119   16.595059    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.231897    1.129727   17.507267    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983067    3.299211   17.539497    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917818    0.709724   18.271498    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.682230    2.917686   18.385651    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561392    0.353925   19.028843    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.404910    2.573290   19.008990    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.890795    4.370595    9.975490    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679156    6.591527   10.118125    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.337091    6.223871   10.896185    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.017807    5.823385   11.635847    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.750706    5.513928   12.556777    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496938    5.149775   13.364878    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165803    4.774945   14.170949    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668010    6.571495   15.019703    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.871205    4.408427   15.013693    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390888    6.224480   15.789472    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.091850    5.858092   16.575680    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.770986    5.513072   17.615416    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.508630    5.116602   18.244983    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.134315    4.767719   18.959266    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.825842    6.972465   18.963478    ( 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 08:58:06  -112.737718  -3.16
iter:   2 08:58:40  -114.913804  -2.80  -2.66
iter:   3 08:59:15  -112.650769  -3.20  -2.05
iter:   4 08:59:47  -112.635543  -4.14  -3.16
iter:   5 09:00:20  -112.635439c -5.09  -3.44
iter:   6 09:00:55  -112.634775c -5.40  -3.54
iter:   7 09:01:30  -112.634450c -5.36  -3.67
iter:   8 09:02:04  -112.634785c -5.84  -3.81
iter:   9 09:02:39  -112.634503c -6.32  -3.99
iter:  10 09:03:13  -112.634890c -5.99  -4.05c
iter:  11 09:03:47  -112.634649c -6.49  -4.12c
iter:  12 09:04:21  -112.634634c -6.84  -4.28c
iter:  13 09:04:54  -112.634520c -7.04  -4.36c
iter:  14 09:05:28  -112.634379c -6.98  -4.53c
iter:  15 09:06:02  -112.634504c -7.66c -4.76c

Converged after 15 iterations.

Dipole moment: (0.879354, -0.589874, 0.098310) |e|*Ang

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

Kinetic:       -196.171427
Potential:      +29.507604
External:        +0.000000
XC:             +57.856370
Entropy (-ST):   -2.152613
Local:           -2.750744
--------------------------
Free energy:   -113.710810
Extrapolated:  -112.634504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40207    1.42854
  0   291     -0.37730    1.32230
  0   292     -0.37001    1.28928
  0   293     -0.31865    1.04097

  1   290     -0.35430    1.21578
  1   291     -0.33674    1.13071
  1   292     -0.31492    1.02233
  1   293     -0.29150    0.90553


Fermi level: -0.31045

No gap

Forces in eV/Ang:
  0 Pd    0.01414   -0.00433   -0.02942
  1 Pd   -0.00170    0.00696    0.00904
  2 Pd    0.01058   -0.00363    0.00081
  3 Au    0.00724    0.00021    0.02332
  4 Pd   -0.00125    0.00957    0.01098
  5 Au    0.01895   -0.00627    0.00030
  6 Pd    0.00251   -0.00638    0.00817
  7 Pd    0.00499    0.01026   -0.00943
  8 Au    0.00752   -0.00900    0.01233
  9 Pd   -0.00404    0.00026    0.02701
 10 Pd    0.00018    0.01013    0.00088
 11 Pd    0.00775   -0.00724   -0.01117
 12 Au   -0.00833    0.00417    0.00871
 13 Pd    0.00055   -0.00099   -0.00104
 14 Pd    0.01917   -0.02616    0.01505
 15 Pd   -0.00008   -0.01004    0.00324
 16 Pd    0.00532   -0.00316   -0.01201
 17 Pd    0.00485    0.00846   -0.01058
 18 Pd   -0.02530   -0.00705   -0.00496
 19 Pd   -0.00757   -0.00612   -0.00360
 20 Pd   -0.01210    0.00345    0.00987
 21 Au   -0.00667    0.00024    0.00480
 22 Pd   -0.00288   -0.00680   -0.02507
 23 Pd    0.00095   -0.00067   -0.01674
 24 Au    0.00346    0.01234    0.02043
 25 Pd    0.00006    0.01693    0.03216
 26 Pd   -0.00181   -0.00420    0.00925
 27 Au    0.01475   -0.00582   -0.01136
 28 Pd   -0.00001    0.00742    0.01868
 29 Pd   -0.01998    0.01014   -0.00340
 30 Pd    0.01302    0.00461   -0.02439
 31 Pd   -0.00201   -0.00246    0.02367
 32 Pd    0.00885    0.00102    0.00984
 33 Pd    0.00568   -0.01758   -0.02561
 34 Pd   -0.00023   -0.00317   -0.00574
 35 Au   -0.02256    0.01196    0.00158
 36 Pd   -0.00973   -0.00505   -0.01894
 37 Pd   -0.00662    0.00318   -0.00994
 38 Pd   -0.01436    0.02213    0.02310

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.413245    0.011705   10.134893    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079286    2.195972   10.182837    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589851    4.078115   10.887032    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.800943    1.796586   10.750788    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.227838    3.662050   11.671219    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.492661    1.464950   11.511245    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949332    3.305732   12.545464    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148453    1.114972   12.566180    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692906    2.936601   13.354085    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890235    0.725628   13.366810    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382905    2.574650   14.162624    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599384    0.368051   14.170732    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.095098    2.190686   15.019093    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284667   -0.011810   14.994175    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808129    1.821615   15.842954    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584391    4.032705   15.835090    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512465    1.462134   16.598756    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296207    3.659169   16.587702    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.231268    1.126714   17.505561    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984607    3.299625   17.541688    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916079    0.709989   18.275668    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.680965    2.920049   18.390857    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555976    0.350882   19.022463    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.405405    2.573900   19.005554    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.890476    4.372429    9.979253    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681488    6.596235   10.127335    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338201    6.224498   10.898347    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.021204    5.822981   11.630645    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748979    5.513911   12.558053    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489318    5.153541   13.365252    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.169153    4.773464   14.159220    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668184    6.569954   15.022969    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877797    4.404584   15.015943    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393534    6.220669   15.781847    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.091039    5.857920   16.573714    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.765812    5.515781   17.622577    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.505961    5.114959   18.242545    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.133238    4.769659   18.955419    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.821059    6.975955   18.968354    ( 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 09:06:53  -113.011375  -3.04
iter:   2 09:07:26  -119.333480  -2.26  -2.40
iter:   3 09:08:00  -112.872549  -2.75  -1.83
iter:   4 09:08:34  -112.651240  -3.53  -2.59
iter:   5 09:09:08  -112.639577c -4.31  -3.22
iter:   6 09:09:42  -112.638568c -5.01  -3.47
iter:   7 09:10:16  -112.637601c -5.35  -3.60
iter:   8 09:10:50  -112.637412c -5.53  -3.70
iter:   9 09:11:24  -112.637682c -5.88  -3.84
iter:  10 09:11:57  -112.637301c -6.37  -3.98
iter:  11 09:12:31  -112.637719c -5.91  -4.04c
iter:  12 09:13:05  -112.637539c -6.53  -4.08c
iter:  13 09:13:39  -112.637500c -6.78  -4.19c
iter:  14 09:14:12  -112.637320c -6.92  -4.29c
iter:  15 09:14:46  -112.637201c -7.12  -4.56c
iter:  16 09:15:21  -112.637338c -7.58c -4.70c

Converged after 16 iterations.

Dipole moment: (1.013964, -0.667495, 0.105903) |e|*Ang

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

Kinetic:       -195.862205
Potential:      +29.232368
External:        +0.000000
XC:             +57.816362
Entropy (-ST):   -2.150797
Local:           -2.748465
--------------------------
Free energy:   -113.712736
Extrapolated:  -112.637338

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40197    1.42791
  0   291     -0.37722    1.32177
  0   292     -0.37066    1.29206
  0   293     -0.31798    1.03740

  1   290     -0.35331    1.21086
  1   291     -0.33612    1.12741
  1   292     -0.31507    1.02283
  1   293     -0.29113    0.90345


Fermi level: -0.31050

No gap

Forces in eV/Ang:
  0 Pd    0.03144    0.00819   -0.02814
  1 Pd   -0.01054    0.00135    0.00171
  2 Pd    0.02283    0.00831   -0.00590
  3 Au    0.02198   -0.00797    0.02699
  4 Pd    0.00567    0.01225   -0.00802
  5 Au   -0.01048    0.02311   -0.00042
  6 Pd   -0.00656    0.00083   -0.00917
  7 Pd    0.00575    0.00697   -0.01482
  8 Au    0.01649   -0.02290    0.01932
  9 Pd    0.01635   -0.01050    0.01374
 10 Pd    0.01820   -0.00154    0.01741
 11 Pd    0.01599   -0.00351    0.00422
 12 Au   -0.02501   -0.00120    0.01226
 13 Pd   -0.00352   -0.00642    0.00417
 14 Pd    0.00017   -0.02024    0.01707
 15 Pd    0.00704    0.00417    0.00980
 16 Pd    0.00295   -0.00224   -0.01774
 17 Pd   -0.00099    0.00579    0.01703
 18 Pd   -0.02896    0.00985    0.00710
 19 Pd   -0.01837   -0.01563   -0.00812
 20 Pd   -0.00932   -0.00031   -0.00838
 21 Au   -0.00533   -0.01333   -0.00434
 22 Pd    0.01978    0.00665   -0.01611
 23 Pd    0.00010   -0.00182   -0.01910
 24 Au    0.01656    0.00346    0.00547
 25 Pd   -0.01350   -0.00249    0.01055
 26 Pd   -0.01260   -0.00668    0.00635
 27 Au   -0.00002   -0.01382   -0.00207
 28 Pd    0.00054    0.01087    0.02494
 29 Pd    0.01259   -0.00706   -0.00837
 30 Pd    0.00348    0.01702    0.02571
 31 Pd   -0.00803    0.00361    0.03358
 32 Pd   -0.02796    0.02511    0.01452
 33 Pd   -0.00526   -0.00978    0.00082
 34 Pd    0.01334   -0.00843   -0.01343
 35 Au   -0.00550    0.00220   -0.00727
 36 Pd   -0.00270   -0.00029   -0.02546
 37 Pd   -0.01130   -0.00543   -0.00853
 38 Pd   -0.02242    0.02176    0.00243

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.921    20.920   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     88.902    88.902   1.4% ||
Hamiltonian:                                15.436     0.096   0.0% |
 Atomic:                                     3.659     2.664   0.0% |
  XC Correction:                             0.995     0.995   0.0% |
 Calculate atomic Hamiltonians:              7.123     7.123   0.1% |
 Communicate:                                0.043     0.043   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 4.459     4.459   0.1% |
LCAO initialization:                        48.993     0.383   0.0% |
 LCAO eigensolver:                           4.665     0.001   0.0% |
  Calculate projections:                     0.027     0.027   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.627     0.627   0.0% |
  Orbital Layouts:                           0.329     0.329   0.0% |
  Potential matrix:                          3.627     3.627   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              42.863    42.863   0.7% |
 Set positions (LCAO WFS):                   1.083     0.275   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.523     0.523   0.0% |
  ST tci:                                    0.220     0.220   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.563     0.563   0.0% |
Redistribute:                                0.043     0.043   0.0% |
SCF-cycle:                                6202.389   114.650   1.8% ||
 Davidson:                                5291.769  1030.845  16.1% |-----|
  Apply H:                                 524.751   512.809   8.0% |--|
   HMM T:                                   11.943    11.943   0.2% |
  Subspace diag:                           894.691     0.043   0.0% |
   calc_h_matrix:                          651.455   136.932   2.1% ||
    Apply H:                               514.523   501.825   7.8% |--|
     HMM T:                                 12.698    12.698   0.2% |
   diagonalize:                             20.646    20.646   0.3% |
   rotate_psi:                             222.547   222.547   3.5% ||
  calc. matrices:                         1880.619   848.812  13.2% |----|
   Apply H:                               1031.807  1008.169  15.7% |-----|
    HMM T:                                  23.638    23.638   0.4% |
  diagonalize:                             555.991   555.991   8.7% |--|
  rotate_psi:                              404.871   404.871   6.3% |--|
 Density:                                  481.456     0.010   0.0% |
  Atomic density matrices:                   1.615     1.615   0.0% |
  Mix:                                     195.480   195.480   3.0% ||
  Multipole moments:                         0.146     0.146   0.0% |
  Pseudo density:                          284.206   284.198   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              294.921     2.065   0.0% |
  Atomic:                                   49.106    28.019   0.4% |
   XC Correction:                           21.087    21.087   0.3% |
  Calculate atomic Hamiltonians:           147.437   147.437   2.3% ||
  Communicate:                               1.086     1.086   0.0% |
  Poisson:                                   1.102     1.102   0.0% |
  XC 3D grid:                               94.125    94.125   1.5% ||
 Orthonormalize:                            19.593     0.004   0.0% |
  calc_s_matrix:                             3.000     3.000   0.0% |
  inverse-cholesky:                          0.394     0.394   0.0% |
  projections:                              11.134    11.134   0.2% |
  rotate_psi_s:                              5.061     5.061   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      35.104    35.104   0.5% |
-------------------------------------------------------------------
Total:                                              6412.353 100.0%

Memory usage: 923.35 MiB
Date: Mon Mar 27 09:15:31 2023
