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

User:   lacmarco@node040.cluster
Date:   Mon Mar 27 06:02:17 2023
Arch:   x86_64
Pid:    92239
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 ...

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

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

Reference energy: -8007837.612181

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 173.55 MiB
  Calculator: 471.47 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Au          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Au             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Au      Pd    PPd                
        Pd             Au             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

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

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:03:40  -146.427582
iter:   2 06:04:11  -138.106951  -1.30  -1.20
iter:   3 06:04:42  -145.438589  -1.49  -1.26
iter:   4 06:05:13  -138.341942  -1.27  -1.23
iter:   5 06:05:44  -127.110941  -0.62  -1.29
iter:   6 06:06:16  -120.529595  -1.48  -1.65
iter:   7 06:06:47  -115.087142  -1.84  -1.79
iter:   8 06:07:19  -113.911087  -2.29  -1.83
iter:   9 06:07:50  -115.148614  -2.04  -1.91
iter:  10 06:08:21  -113.494652  -2.57  -1.92
iter:  11 06:08:53  -112.945145  -2.93  -2.03
iter:  12 06:09:24  -112.865573  -3.22  -2.14
iter:  13 06:09:55  -112.757094c -3.05  -2.18
iter:  14 06:10:26  -112.706575c -3.20  -2.30
iter:  15 06:10:57  -112.902818c -3.37  -2.43
iter:  16 06:11:28  -112.716658c -3.33  -2.41
iter:  17 06:12:00  -112.611272c -3.60  -2.54
iter:  18 06:12:31  -112.624115c -3.71  -2.79
iter:  19 06:13:02  -112.585383c -4.34  -2.81
iter:  20 06:13:32  -112.582718c -4.74  -3.09
iter:  21 06:14:03  -112.585297c -4.44  -3.20
iter:  22 06:14:34  -112.585605c -5.03  -3.14
iter:  23 06:15:04  -112.580870c -5.22  -3.21
iter:  24 06:15:35  -112.581093c -5.20  -3.34
iter:  25 06:16:05  -112.580943c -5.18  -3.41
iter:  26 06:16:36  -112.580661c -5.72  -3.56
iter:  27 06:17:07  -112.580621c -6.35  -3.68
iter:  28 06:17:38  -112.580606c -5.66  -3.75
iter:  29 06:18:08  -112.580714c -6.26  -3.93
iter:  30 06:18:39  -112.580678c -6.35  -3.75
iter:  31 06:19:10  -112.580517c -6.58  -4.01c
iter:  32 06:19:41  -112.580486c -6.42  -4.24c
iter:  33 06:20:11  -112.580431c -7.20  -4.46c
iter:  34 06:20:42  -112.580397c -7.55c -4.57c

Converged after 34 iterations.

Dipole moment: (1.392384, -0.608293, 0.153379) |e|*Ang

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

Kinetic:       -188.894520
Potential:      +19.602625
External:        +0.000000
XC:             +60.865645
Entropy (-ST):   -2.275486
Local:           -3.016405
--------------------------
Free energy:   -113.718140
Extrapolated:  -112.580397

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42268    1.45163
  0   293     -0.39714    1.34435
  0   294     -0.38207    1.27629
  0   295     -0.33511    1.04884

  1   292     -0.40359    1.37245
  1   293     -0.37589    1.24751
  1   294     -0.34324    1.08931
  1   295     -0.33254    1.03600


Fermi level: -0.32533

No gap

Forces in eV/Ang:
  0 Au    0.05823   -0.01902    0.12167
  1 Pd    0.24132   -0.00636    0.30407
  2 Pd   -0.16127    0.08379    0.07317
  3 Pd   -0.04578    0.08950    0.11669
  4 Au   -0.03280    0.01003   -0.57869
  5 Pd   -0.18647   -0.01439   -0.30189
  6 Pd    0.05794   -0.05390   -0.14373
  7 Pd    0.08200   -0.02474    0.14300
  8 Pd    0.05067    0.04580   -0.12420
  9 Pd   -0.13440   -0.02101   -0.00877
 10 Pd    0.00426    0.00023    0.07979
 11 Au    0.01272    0.01582    0.03344
 12 Pd   -0.02663   -0.30513   -0.10366
 13 Pd    0.09491    0.11944   -0.03394
 14 Pd   -0.09497   -0.07327    0.10199
 15 Pd    0.09580   -0.04222   -0.14052
 16 Pd    0.03784    0.03333   -0.04939
 17 Au    0.03542   -0.06586    0.09701
 18 Pd    0.15063    0.11603    0.22403
 19 Pd    0.05019   -0.21071    0.40213
 20 Pd    0.00700    0.12330   -0.07575
 21 Pd   -0.02563   -0.07799   -0.04938
 22 Au   -0.08077    0.14065    0.37536
 23 Pd    0.05848    0.05338   -0.12486
 24 Pd    0.05101   -0.11821    0.29477
 25 Pd    0.16755   -0.01604    0.15776
 26 Pd   -0.18632    0.11499   -0.13912
 27 Pd    0.00030   -0.09888   -0.23252
 28 Pd    0.03520    0.03112   -0.09474
 29 Pd   -0.17510   -0.03600    0.07242
 30 Pd    0.04702    0.05474    0.02405
 31 Pd    0.14300    0.22467   -0.22636
 32 Au   -0.06930   -0.09355   -0.28961
 33 Pd   -0.17854    0.01432   -0.12315
 34 Pd    0.05849    0.08164    0.07879
 35 Au    0.11410    0.10797    0.80917
 36 Pd   -0.02641   -0.13776    0.06747
 37 Pd   -0.03003   -0.02692   -0.27173
 38 Pd   -0.19479   -0.01589   -0.43891

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.285471   -0.001902   10.081181    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098613    2.197576   10.099421    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571272    4.038434   10.895556    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787989    1.840793   10.899908    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.276368    3.664690   11.649595    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466168    1.464035   11.677275    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977690    3.291928   12.512316    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.185264    1.096632   12.540989    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695050    2.935529   13.333495    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881711    0.730636   13.345038    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382658    2.564603   14.173119    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588671    0.367951   14.168483    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071818    2.167699   14.973999    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289139    0.011944   14.980971    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783070    1.824516   15.813789    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596980    4.025833   15.789538    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488600    1.468808   16.617877    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.283190    3.657100   16.632516    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192127    1.110709   17.464443    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976916    3.276246   17.482253    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895851    0.745067   18.253690    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687420    2.923150   18.256327    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.579323    0.380433   19.118027    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388080    2.569918   19.068004    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874414    4.384602   10.098491    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680900    6.593031   10.084790    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.363600    6.239765   10.874327    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074510    5.852010   11.684212    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.770249    5.498642   12.517215    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.467306    5.125561   13.353157    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.181766    4.768267   14.167544    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.678446    6.617102   14.961729    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.862383    4.387068   14.955404    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.364378    6.229699   15.791275    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.080330    5.870062   16.630694    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.778139    5.506326   17.522957    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482175    5.115384   18.268013    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.174062    4.760100   19.053317    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.952418    6.959415   19.036599    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:21:31  -116.774229  -1.72
iter:   2 06:22:02  -145.824645  -1.32  -1.91
iter:   3 06:22:34  -116.097834  -1.88  -1.48
iter:   4 06:23:06  -113.162430  -2.36  -2.05
iter:   5 06:23:37  -112.882802  -3.08  -2.47
iter:   6 06:24:09  -112.938051c -3.31  -2.64
iter:   7 06:24:41  -112.813983c -3.86  -2.57
iter:   8 06:25:13  -112.794021c -4.18  -2.80
iter:   9 06:25:45  -112.787704c -4.05  -2.96
iter:  10 06:26:17  -112.784699c -4.40  -3.07
iter:  11 06:26:50  -112.782823c -5.06  -3.20
iter:  12 06:27:22  -112.781149c -4.85  -3.27
iter:  13 06:27:54  -112.799177c -4.91  -3.38
iter:  14 06:28:26  -112.781341c -4.78  -3.03
iter:  15 06:28:59  -112.780838c -5.66  -3.47
iter:  16 06:29:31  -112.780633c -5.77  -3.59
iter:  17 06:30:04  -112.780423c -5.73  -3.70
iter:  18 06:30:36  -112.780128c -5.86  -3.75
iter:  19 06:31:08  -112.780833c -5.81  -4.01c
iter:  20 06:31:41  -112.780070c -6.39  -3.77
iter:  21 06:32:14  -112.780031c -6.83  -4.09c
iter:  22 06:32:46  -112.780069c -6.81  -4.28c
iter:  23 06:33:19  -112.780029c -7.09  -4.33c
iter:  24 06:33:51  -112.780069c -7.37  -4.48c
iter:  25 06:34:23  -112.780101c -7.40c -4.46c

Converged after 25 iterations.

Dipole moment: (0.166106, -0.739243, 0.159400) |e|*Ang

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

Kinetic:       -192.107386
Potential:      +22.279415
External:        +0.000000
XC:             +61.199875
Entropy (-ST):   -2.268117
Local:           -3.017946
--------------------------
Free energy:   -113.914159
Extrapolated:  -112.780101

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42757    1.44633
  0   293     -0.40347    1.34486
  0   294     -0.38361    1.25457
  0   295     -0.34003    1.04241

  1   292     -0.40727    1.36150
  1   293     -0.38169    1.24557
  1   294     -0.34612    1.07271
  1   295     -0.33713    1.02789


Fermi level: -0.33155

No gap

Forces in eV/Ang:
  0 Au    0.12646   -0.00360    0.10072
  1 Pd    0.16411   -0.07948    0.15694
  2 Pd   -0.04219    0.05255    0.01638
  3 Pd    0.01749    0.01019    0.05322
  4 Au   -0.10179    0.01556   -0.26161
  5 Pd   -0.06295   -0.00383   -0.15002
  6 Pd   -0.07095    0.00074    0.02301
  7 Pd   -0.09735    0.03639    0.02452
  8 Pd    0.03117   -0.05285   -0.01486
  9 Pd    0.04481    0.02472   -0.00621
 10 Pd    0.05398    0.05040   -0.13597
 11 Au    0.00185   -0.00918   -0.10178
 12 Pd   -0.01666    0.00688    0.01954
 13 Pd    0.02273   -0.01384    0.01724
 14 Pd   -0.01410    0.07511   -0.01710
 15 Pd   -0.12068    0.04630   -0.00541
 16 Pd   -0.00368   -0.06341    0.04444
 17 Au    0.11372    0.01089   -0.10370
 18 Pd    0.13714    0.00447    0.08210
 19 Pd    0.07240    0.00680    0.14156
 20 Pd    0.05324   -0.02282    0.00437
 21 Pd    0.02103   -0.04505   -0.05092
 22 Au   -0.14911    0.07049    0.14171
 23 Pd    0.00141    0.01590   -0.05206
 24 Pd    0.04944   -0.02770    0.11154
 25 Pd    0.05456   -0.01721    0.04905
 26 Pd   -0.08394    0.06600   -0.02593
 27 Pd   -0.09708   -0.02818   -0.08239
 28 Pd   -0.03976    0.03550   -0.00209
 29 Pd    0.04600   -0.04348   -0.07250
 30 Pd   -0.02359   -0.02436   -0.07286
 31 Pd   -0.08157   -0.07106    0.07329
 32 Au    0.03977    0.02786    0.15611
 33 Pd   -0.00587   -0.00789    0.07236
 34 Pd    0.06983   -0.00477   -0.07434
 35 Au    0.08791   -0.05085    0.24297
 36 Pd    0.01583   -0.03429   -0.00215
 37 Pd   -0.02566    0.00180   -0.15240
 38 Pd   -0.18739    0.03872   -0.20345

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.304232   -0.002948   10.098343    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.127847    2.186676   10.129539    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.560831    4.047988   10.899920    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788996    1.844806   10.910521    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.261682    3.667083   11.597272    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452185    1.463094   11.648154    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969837    3.290438   12.511178    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174562    1.100807   12.548511    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700745    2.929756   13.327830    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883787    0.733347   13.343943    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390058    2.571402   14.157147    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.589296    0.367181   14.155752    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068787    2.159627   14.973576    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295001    0.013601   14.982294    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778369    1.832478   15.814492    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583540    4.030828   15.784665    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489220    1.461245   16.622410    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.299562    3.656626   16.621401    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215053    1.114732   17.482115    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988154    3.270949   17.513190    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903233    0.745627   18.252045    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689498    2.914779   18.248008    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.556845    0.394081   19.148195    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.389996    2.573635   19.057306    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882582    4.377383   10.122217    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693194    6.590238   10.096053    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.346791    6.252051   10.866729    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.061436    5.845296   11.666250    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.765929    5.504344   12.514140    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.468342    5.118640   13.345522    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179974    4.766598   14.158434    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.671670    6.614151   14.964931    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.865700    4.388064   14.967903    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.358322    6.229058   15.797395    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.091466    5.871827   16.622998    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.793352    5.502658   17.579566    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483530    5.106700   18.269713    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.169717    4.759548   19.024764    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.921418    6.964165   18.996236    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:35:12  -114.330177  -1.98
iter:   2 06:35:50  -122.889392  -1.87  -2.15
iter:   3 06:36:24  -113.982609  -2.24  -1.77
iter:   4 06:36:56  -112.963629  -2.90  -2.23
iter:   5 06:37:30  -112.915412  -3.40  -2.72
iter:   6 06:38:03  -112.878481c -4.15  -2.74
iter:   7 06:38:36  -112.870977c -4.57  -3.02
iter:   8 06:39:10  -112.867449c -4.35  -3.11
iter:   9 06:39:43  -112.865763c -4.64  -3.28
iter:  10 06:40:16  -112.865213c -5.25  -3.45
iter:  11 06:40:50  -112.866517c -5.21  -3.52
iter:  12 06:41:24  -112.865405c -5.36  -3.44
iter:  13 06:41:56  -112.865296c -5.58  -3.67
iter:  14 06:42:30  -112.864973c -6.03  -3.68
iter:  15 06:43:03  -112.864825c -6.14  -3.92
iter:  16 06:43:36  -112.864671c -6.10  -3.95
iter:  17 06:44:09  -112.864606c -6.43  -4.19c
iter:  18 06:44:42  -112.864671c -6.78  -4.20c
iter:  19 06:45:15  -112.864573c -7.12  -4.17c
iter:  20 06:45:48  -112.864575c -7.06  -4.30c
iter:  21 06:46:21  -112.864546c -7.08  -4.37c
iter:  22 06:46:55  -112.864558c -7.41c -4.59c

Converged after 22 iterations.

Dipole moment: (0.055572, -0.762059, 0.152863) |e|*Ang

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

Kinetic:       -191.819492
Potential:      +21.908317
External:        +0.000000
XC:             +61.175190
Entropy (-ST):   -2.258037
Local:           -2.999554
--------------------------
Free energy:   -113.993577
Extrapolated:  -112.864558

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43700    1.44746
  0   293     -0.41276    1.34550
  0   294     -0.38797    1.23205
  0   295     -0.34596    1.02629

  1   292     -0.41223    1.34315
  1   293     -0.38954    1.23949
  1   294     -0.35243    1.05858
  1   295     -0.34173    1.00515


Fermi level: -0.34070

No gap

Forces in eV/Ang:
  0 Au    0.11916   -0.00855    0.02698
  1 Pd    0.07103   -0.08169    0.01091
  2 Pd    0.00522    0.00981   -0.03307
  3 Pd    0.05675   -0.01202   -0.00423
  4 Au   -0.05303   -0.00458   -0.12570
  5 Pd    0.01181    0.00101   -0.07412
  6 Pd   -0.07007    0.06359    0.17436
  7 Pd   -0.09690    0.03446    0.01196
  8 Pd   -0.02084    0.00813    0.04780
  9 Pd    0.00101    0.01833    0.07049
 10 Pd   -0.01542    0.01662   -0.08971
 11 Au    0.03544    0.00199   -0.00967
 12 Pd    0.04254    0.07329    0.04802
 13 Pd   -0.05587   -0.03058    0.00963
 14 Pd    0.01322   -0.01222   -0.05705
 15 Pd    0.01210    0.00203    0.02269
 16 Pd    0.02247   -0.02986   -0.01581
 17 Au   -0.00922   -0.03632   -0.14492
 18 Pd    0.07283   -0.00817   -0.01720
 19 Pd    0.05093    0.06981    0.03635
 20 Pd    0.02524   -0.06659    0.03620
 21 Pd    0.04818   -0.01339    0.00141
 22 Au   -0.10674    0.00351    0.03135
 23 Pd   -0.01584    0.00960   -0.04821
 24 Pd    0.02221    0.01246   -0.01113
 25 Pd   -0.01784   -0.01185   -0.00606
 26 Pd    0.01438    0.00573   -0.02134
 27 Pd   -0.10308   -0.00671    0.00731
 28 Pd   -0.06188    0.01273    0.10640
 29 Pd    0.05706    0.01785   -0.02939
 30 Pd    0.00046    0.00272   -0.10344
 31 Pd   -0.03275   -0.07883    0.09007
 32 Au   -0.01494    0.01332    0.11120
 33 Pd    0.05294   -0.00009    0.01923
 34 Pd    0.01903   -0.00663   -0.10624
 35 Au    0.00723   -0.02830    0.06849
 36 Pd    0.06053   -0.01899   -0.02242
 37 Pd   -0.02370    0.02406   -0.04635
 38 Pd   -0.12294    0.04986   -0.01776

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.329671   -0.004952   10.110656    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.153221    2.170558   10.147427    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.554908    4.054370   10.897887    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796956    1.846109   10.915800    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.248031    3.667421   11.549272    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445539    1.462644   11.621201    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957741    3.298399   12.534110    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157924    1.106936   12.555639    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700572    2.929842   13.330639    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882093    0.736628   13.353934    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390403    2.576252   14.139713    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595054    0.367513   14.150525    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073587    2.161960   14.978630    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290494    0.011884   14.983545    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776902    1.832017   15.808153    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582512    4.032059   15.783684    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493517    1.454792   16.620676    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.304541    3.649773   16.597727    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.236774    1.117122   17.489953    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000627    3.275527   17.537038    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909702    0.738219   18.255440    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696934    2.908383   18.244388    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.531542    0.402027   19.170517    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.389408    2.577379   19.044002    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889711    4.374483   10.134414    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697992    6.587190   10.102067    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.339552    6.259368   10.858246    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.041492    5.840075   11.656670    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.755851    5.508820   12.527172    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.473890    5.118219   13.339860    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180317    4.767471   14.140265    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667151    6.605628   14.975189    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.863294    4.388616   14.983339    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.360727    6.229096   15.800043    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099292    5.873007   16.605946    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.801891    5.499214   17.624898    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.492547    5.098217   18.268239    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.164094    4.762440   19.002737    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.888559    6.972965   18.971193    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:47:44  -113.029522  -2.17
iter:   2 06:48:17  -112.989374  -2.96  -2.66
iter:   3 06:48:50  -113.028932c -3.48  -2.76
iter:   4 06:49:22  -112.952981c -3.78  -2.63
iter:   5 06:49:55  -112.916513c -4.26  -2.84
iter:   6 06:50:28  -112.914452c -4.57  -3.13
iter:   7 06:51:01  -112.912098c -4.52  -3.22
iter:   8 06:51:34  -112.911492c -4.82  -3.45
iter:   9 06:52:06  -112.911618c -5.28  -3.56
iter:  10 06:52:39  -112.913502c -5.37  -3.60
iter:  11 06:53:12  -112.910824c -5.41  -3.38
iter:  12 06:53:44  -112.910685c -5.62  -3.73
iter:  13 06:54:16  -112.910609c -6.02  -3.89
iter:  14 06:54:49  -112.910527c -6.27  -3.96
iter:  15 06:55:21  -112.910568c -6.23  -4.09c
iter:  16 06:55:54  -112.910601c -6.51  -4.17c
iter:  17 06:56:28  -112.910431c -6.60  -3.96
iter:  18 06:57:00  -112.910446c -7.03  -4.34c
iter:  19 06:57:34  -112.910445c -7.24  -4.44c
iter:  20 06:58:06  -112.910477c -7.33  -4.50c
iter:  21 06:58:39  -112.910526c -7.41c -4.56c

Converged after 21 iterations.

Dipole moment: (0.092647, -0.881857, 0.161365) |e|*Ang

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

Kinetic:       -191.925662
Potential:      +21.903224
External:        +0.000000
XC:             +61.217177
Entropy (-ST):   -2.243534
Local:           -2.983498
--------------------------
Free energy:   -114.032293
Extrapolated:  -112.910526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.44681    1.44661
  0   293     -0.42276    1.34539
  0   294     -0.39225    1.20473
  0   295     -0.35254    1.00911

  1   292     -0.41944    1.33072
  1   293     -0.39820    1.23307
  1   294     -0.36036    1.04816
  1   295     -0.34820    0.98740


Fermi level: -0.35072

No gap

Forces in eV/Ang:
  0 Au    0.05449   -0.02168   -0.02193
  1 Pd    0.03123   -0.02076   -0.01122
  2 Pd    0.00042    0.00319   -0.01915
  3 Pd    0.02236    0.00469    0.02063
  4 Au    0.01037   -0.03844   -0.04369
  5 Pd    0.03924   -0.00007   -0.01900
  6 Pd   -0.03262    0.02098    0.04998
  7 Pd   -0.03390    0.02172    0.01342
  8 Pd   -0.02751    0.03462    0.02637
  9 Pd   -0.02627   -0.00990    0.02465
 10 Pd   -0.02766    0.00667   -0.07974
 11 Au   -0.00272    0.03505   -0.02090
 12 Pd    0.01335    0.01731    0.05508
 13 Pd   -0.01492    0.01610   -0.00483
 14 Pd    0.03076   -0.03894    0.00681
 15 Pd    0.02629   -0.01165    0.02981
 16 Pd    0.01290   -0.01116   -0.00601
 17 Au    0.00011   -0.01857   -0.07345
 18 Pd    0.01672   -0.00847   -0.04529
 19 Pd    0.01896    0.05438   -0.01158
 20 Pd   -0.00995   -0.04506    0.02681
 21 Pd    0.03391    0.00144    0.00688
 22 Au   -0.03094   -0.02129   -0.03487
 23 Pd   -0.00943   -0.00853   -0.04770
 24 Pd   -0.01778    0.00218    0.00474
 25 Pd   -0.01309   -0.01056    0.03376
 26 Pd    0.03220   -0.00738   -0.00387
 27 Pd   -0.03422    0.00703   -0.01050
 28 Pd   -0.03882    0.00836    0.07093
 29 Pd    0.02845    0.03712   -0.02823
 30 Pd   -0.03604   -0.00102   -0.06749
 31 Pd   -0.00621   -0.05343    0.08449
 32 Au    0.02166    0.00764    0.11547
 33 Pd    0.06825   -0.00085   -0.00777
 34 Pd   -0.03608   -0.00651   -0.03559
 35 Au   -0.03895    0.00591   -0.01461
 36 Pd    0.04099   -0.00810   -0.03371
 37 Pd   -0.01446    0.01668   -0.02571
 38 Pd   -0.04860    0.03601    0.05326

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.347264   -0.008981   10.113642    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.169945    2.161801   10.156398    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.550931    4.058313   10.895552    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802201    1.848304   10.922406    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.243929    3.662157   11.519331    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446531    1.462293   11.605417    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949155    3.303091   12.546522    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147773    1.112116   12.561522    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697482    2.934691   13.333717    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876946    0.736199   13.360111    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387274    2.579342   14.121915    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.596379    0.372840   14.144792    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076318    2.161905   14.987340    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288455    0.014912   14.983060    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779807    1.826467   15.808305    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585321    4.030916   15.786212    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496958    1.450769   16.619459    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.308063    3.644600   16.579862    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.248935    1.117861   17.489096    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008502    3.282625   17.548413    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910882    0.730525   18.259573    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704029    2.905304   18.243094    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.516885    0.403665   19.177729    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388516    2.577963   19.031128    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890333    4.372287   10.143406    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700042    6.584352   10.111212    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.339014    6.262548   10.853435    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.029501    5.838175   11.648672    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747124    5.512168   12.540161    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478403    5.122546   13.333806    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175211    4.767781   14.124452    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665315    6.596758   14.989158    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.865711    4.389300   15.003900    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.369454    6.229016   15.799372    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097785    5.873185   16.595754    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.801045    5.499559   17.647710    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.501032    5.092663   18.263544    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159692    4.765432   18.987587    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.867379    6.981124   18.964316    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:59:28  -113.068714  -2.48
iter:   2 07:00:00  -115.818165  -2.67  -2.62
iter:   3 07:00:33  -112.969847  -3.07  -2.00
iter:   4 07:01:06  -112.932235  -3.84  -2.89
iter:   5 07:01:38  -112.930793c -4.53  -3.22
iter:   6 07:02:11  -112.929203c -4.77  -3.27
iter:   7 07:02:44  -112.928464c -4.76  -3.40
iter:   8 07:03:17  -112.928636c -5.20  -3.60
iter:   9 07:03:50  -112.928404c -5.47  -3.64
iter:  10 07:04:22  -112.927545c -5.57  -3.62
iter:  11 07:04:55  -112.927376c -5.69  -3.90
iter:  12 07:05:29  -112.927305c -6.17  -3.97
iter:  13 07:06:01  -112.927222c -6.39  -4.11c
iter:  14 07:06:35  -112.927215c -6.47  -4.22c
iter:  15 07:07:08  -112.927210c -6.72  -4.33c
iter:  16 07:07:47  -112.927282c -6.95  -4.37c
iter:  17 07:08:32  -112.927240c -7.37  -4.37c
iter:  18 07:09:17  -112.927287c -7.30  -4.46c
iter:  19 07:09:54  -112.927285c -7.60c -4.56c

Converged after 19 iterations.

Dipole moment: (0.076405, -1.213593, 0.198816) |e|*Ang

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

Kinetic:       -191.801942
Potential:      +21.776292
External:        +0.000000
XC:             +61.185924
Entropy (-ST):   -2.233377
Local:           -2.970870
--------------------------
Free energy:   -114.043974
Extrapolated:  -112.927285

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.45142    1.44510
  0   293     -0.42899    1.35089
  0   294     -0.39318    1.18524
  0   295     -0.35697    1.00634

  1   292     -0.42367    1.32735
  1   293     -0.40143    1.22472
  1   294     -0.36388    1.04087
  1   295     -0.35270    0.98499


Fermi level: -0.35570

No gap

Forces in eV/Ang:
  0 Au    0.01408   -0.01786   -0.03699
  1 Pd   -0.00811    0.00267   -0.03322
  2 Pd    0.00563   -0.00758    0.01198
  3 Pd    0.00174    0.00391    0.02668
  4 Au    0.02867   -0.01970    0.00488
  5 Pd    0.03471   -0.00069    0.02021
  6 Pd    0.01093   -0.00102    0.01274
  7 Pd    0.02465   -0.00349   -0.01183
  8 Pd   -0.03075    0.03909    0.01921
  9 Pd   -0.02339   -0.00662    0.01515
 10 Pd   -0.02412    0.01566   -0.02039
 11 Au   -0.01466    0.03928   -0.02200
 12 Pd    0.02167   -0.00708    0.00341
 13 Pd   -0.00376   -0.00154   -0.00129
 14 Pd    0.01406   -0.02939    0.02757
 15 Pd    0.02986   -0.01291    0.00244
 16 Pd    0.00883    0.00957   -0.01800
 17 Au   -0.00052   -0.00696   -0.01639
 18 Pd   -0.04588   -0.01762   -0.01568
 19 Pd   -0.00832   -0.00085   -0.02733
 20 Pd   -0.02739   -0.00001    0.00472
 21 Pd   -0.00709    0.01695    0.00542
 22 Au    0.01971   -0.01747   -0.05056
 23 Pd    0.01098   -0.01699   -0.02074
 24 Pd   -0.02808    0.00175    0.00269
 25 Pd   -0.01012   -0.00236    0.03560
 26 Pd    0.03252   -0.01720    0.01096
 27 Pd    0.02285    0.01513    0.00184
 28 Pd   -0.01442   -0.01308    0.03846
 29 Pd   -0.01219    0.02512   -0.00697
 30 Pd    0.00263    0.00216   -0.01784
 31 Pd    0.02609   -0.01940    0.02690
 32 Au   -0.00565   -0.00974    0.03300
 33 Pd    0.02723   -0.00381   -0.03034
 34 Pd   -0.02966    0.01209    0.02249
 35 Au   -0.03961    0.02084   -0.03350
 36 Pd   -0.01477    0.00545   -0.03847
 37 Pd    0.00161   -0.00130    0.00700
 38 Pd    0.01943    0.01628    0.05287

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.349474   -0.011102   10.109403    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.169306    2.161749   10.152472    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551714    4.057488   10.896379    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802787    1.848657   10.925282    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.247029    3.659556   11.519868    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450891    1.462240   11.607547    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949681    3.303386   12.548789    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149638    1.112130   12.560347    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693873    2.939131   13.336235    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874342    0.735406   13.362048    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384396    2.581038   14.118510    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.594839    0.377343   14.142194    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078764    2.161849   14.988666    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287717    0.014844   14.982901    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781826    1.822981   15.811069    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588632    4.029482   15.787097    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498007    1.451522   16.617600    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.307968    3.643688   16.576928    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.244355    1.115794   17.486528    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007892    3.283647   17.544960    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907945    0.729669   18.260564    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703867    2.907143   18.243811    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.518496    0.401389   19.171595    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.389410    2.576041   19.028443    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887150    4.372650   10.143378    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698600    6.583969   10.115141    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.343044    6.260545   10.854662    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.031280    5.839942   11.648994    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745012    5.510931   12.545286    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477831    5.125710   13.332569    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174868    4.767915   14.121562    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667681    6.593674   14.993481    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.865554    4.388548   15.009401    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373496    6.228598   15.796333    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.094153    5.874209   16.597376    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.796287    5.501623   17.643075    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.500201    5.093263   18.259034    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159669    4.765593   18.988239    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.868834    6.983356   18.971047    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:11:12  -113.055004  -3.37
iter:   2 07:11:59  -115.774058  -2.75  -2.65
iter:   3 07:12:44  -112.940379  -3.14  -2.00
iter:   4 07:13:29  -112.934005  -4.13  -3.21
iter:   5 07:14:13  -112.932379c -5.18  -3.43
iter:   6 07:14:58  -112.932159c -5.64  -3.61
iter:   7 07:15:44  -112.932219c -5.60  -3.75
iter:   8 07:16:28  -112.932154c -5.85  -3.85
iter:   9 07:17:13  -112.932093c -6.47  -4.10c
iter:  10 07:17:58  -112.931921c -6.23  -4.16c
iter:  11 07:18:43  -112.931859c -6.64  -4.37c
iter:  12 07:19:29  -112.931819c -7.06  -4.43c
iter:  13 07:20:13  -112.931849c -7.36  -4.60c
iter:  14 07:20:58  -112.931812c -7.38  -4.51c
iter:  15 07:21:41  -112.931834c -7.67c -4.80c

Converged after 15 iterations.

Dipole moment: (-0.026052, -1.273237, 0.207030) |e|*Ang

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

Kinetic:       -191.522174
Potential:      +21.534306
External:        +0.000000
XC:             +61.145569
Entropy (-ST):   -2.233586
Local:           -2.972741
--------------------------
Free energy:   -114.048627
Extrapolated:  -112.931834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.45052    1.44628
  0   293     -0.42861    1.35443
  0   294     -0.39142    1.18248
  0   295     -0.35585    1.00669

  1   292     -0.42298    1.32959
  1   293     -0.40074    1.22714
  1   294     -0.36254    1.04016
  1   295     -0.35200    0.98748


Fermi level: -0.35451

No gap

Forces in eV/Ang:
  0 Au    0.00614   -0.01110   -0.01997
  1 Pd    0.00879   -0.00222   -0.00734
  2 Pd   -0.00043   -0.00202    0.01495
  3 Pd    0.00201    0.00033    0.02993
  4 Au    0.02017   -0.00051   -0.00101
  5 Pd    0.01406    0.00292   -0.00034
  6 Pd   -0.00013   -0.00405    0.00069
  7 Pd    0.01154   -0.00153   -0.00536
  8 Pd   -0.01605    0.01935    0.01338
  9 Pd   -0.00864   -0.00449    0.01405
 10 Pd    0.00314    0.01299   -0.01944
 11 Au   -0.00435    0.01812   -0.01329
 12 Pd    0.00086   -0.01799    0.00138
 13 Pd   -0.00257    0.00333    0.00088
 14 Pd    0.00732   -0.01242    0.02475
 15 Pd    0.01171   -0.00895   -0.00345
 16 Pd    0.00185    0.00666   -0.01792
 17 Au    0.01147   -0.00046   -0.00334
 18 Pd   -0.02167   -0.00827   -0.00653
 19 Pd   -0.01204   -0.01308   -0.00442
 20 Pd   -0.00644    0.00424    0.00768
 21 Pd   -0.00742    0.00291    0.00513
 22 Au    0.01255   -0.00488   -0.03781
 23 Pd    0.00206   -0.00410   -0.02189
 24 Pd   -0.00982   -0.00577    0.01986
 25 Pd    0.00794   -0.00378    0.03778
 26 Pd    0.00953   -0.00637    0.00064
 27 Pd    0.01233    0.00779   -0.00578
 28 Pd   -0.01138   -0.00601    0.02366
 29 Pd   -0.00139    0.01044   -0.00874
 30 Pd    0.00270    0.00923   -0.01628
 31 Pd    0.00871   -0.00667    0.01813
 32 Au   -0.01076   -0.00342    0.01812
 33 Pd    0.01348   -0.00264   -0.02291
 34 Pd   -0.01763    0.01284    0.02155
 35 Au   -0.02076    0.00781   -0.01250
 36 Pd   -0.00766   -0.00035   -0.02956
 37 Pd   -0.00535   -0.00054   -0.01131
 38 Pd   -0.00188    0.01195    0.02256

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.351778   -0.013315   10.104982    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.168640    2.161694   10.148377    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552530    4.056628   10.897241    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803398    1.849025   10.928282    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.250264    3.656844   11.520429    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455439    1.462185   11.609768    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950229    3.303695   12.551154    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151582    1.112145   12.559121    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690108    2.943762   13.338862    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.871626    0.734578   13.364069    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381394    2.582807   14.114957    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.593232    0.382040   14.139483    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081314    2.161791   14.990050    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286947    0.014773   14.982735    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783933    1.819344   15.813953    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592086    4.027986   15.788020    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499102    1.452308   16.615662    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.307869    3.642736   16.573868    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239577    1.113639   17.483849    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007256    3.284713   17.541358    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904882    0.728777   18.261597    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703698    2.909062   18.244559    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.520177    0.399016   19.165196    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.390343    2.574037   19.025643    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883830    4.373027   10.143348    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697096    6.583571   10.119240    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.347248    6.258456   10.855942    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033136    5.841785   11.649329    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742809    5.509640   12.550631    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477235    5.129012   13.331280    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174511    4.768055   14.118548    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.670149    6.590457   14.997991    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.865390    4.387765   15.015139    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377711    6.228162   15.793164    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090365    5.875278   16.599068    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.791323    5.503775   17.638240    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.499333    5.093890   18.254330    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159645    4.765760   18.988920    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.870352    6.985684   18.978069    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:22:49  -112.978369  -3.35
iter:   2 07:23:33  -113.295681  -3.45  -2.87
iter:   3 07:24:18  -113.027659  -3.64  -2.42
iter:   4 07:25:02  -112.934567  -4.39  -2.70
iter:   5 07:25:43  -112.934007c -5.39  -3.51
iter:   6 07:26:16  -112.933880c -5.65  -3.64
iter:   7 07:26:49  -112.933875c -5.69  -3.78
iter:   8 07:27:23  -112.933973c -5.95  -3.98
iter:   9 07:27:55  -112.933877c -6.42  -4.09c
iter:  10 07:28:28  -112.933728c -6.28  -4.21c
iter:  11 07:29:02  -112.933972c -6.75  -4.36c
iter:  12 07:29:34  -112.933689c -6.80  -4.03c
iter:  13 07:30:08  -112.933681c -7.28  -4.56c
iter:  14 07:30:40  -112.933669c -7.35  -4.65c
iter:  15 07:31:14  -112.933693c -7.60c -4.70c

Converged after 15 iterations.

Dipole moment: (-0.134860, -1.334243, 0.216022) |e|*Ang

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

Kinetic:       -191.435525
Potential:      +21.483363
External:        +0.000000
XC:             +61.107224
Entropy (-ST):   -2.233653
Local:           -2.971928
--------------------------
Free energy:   -114.050519
Extrapolated:  -112.933693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.44939    1.44706
  0   293     -0.42799    1.35750
  0   294     -0.38966    1.18038
  0   295     -0.35461    1.00713

  1   292     -0.42213    1.33168
  1   293     -0.39997    1.22974
  1   294     -0.36123    1.04019
  1   295     -0.35097    0.98894


Fermi level: -0.35319

No gap

Forces in eV/Ang:
  0 Au   -0.00157   -0.00344   -0.00817
  1 Pd    0.02195   -0.00712    0.01088
  2 Pd   -0.00726    0.00247    0.02141
  3 Pd   -0.00095   -0.00352    0.03171
  4 Au    0.01201    0.02034   -0.00838
  5 Pd   -0.00895    0.00414   -0.01670
  6 Pd   -0.00443   -0.00944   -0.01475
  7 Pd    0.00442   -0.00391    0.00118
  8 Pd   -0.00043   -0.00312    0.00561
  9 Pd    0.00720   -0.00249    0.01107
 10 Pd    0.03011    0.00881   -0.00878
 11 Au    0.00588   -0.00312   -0.00547
 12 Pd   -0.01845   -0.03028   -0.00606
 13 Pd    0.00016    0.00626   -0.00018
 14 Pd   -0.00352    0.00806    0.01713
 15 Pd   -0.00983   -0.00258   -0.01341
 16 Pd   -0.00521    0.00725   -0.02232
 17 Au    0.02363    0.00507    0.00753
 18 Pd   -0.00014    0.00103    0.00384
 19 Pd   -0.01922   -0.03207    0.01658
 20 Pd    0.00801    0.01405    0.00421
 21 Pd   -0.01293   -0.00557    0.00067
 22 Au    0.00498    0.00970   -0.02428
 23 Pd   -0.00208    0.01262   -0.01605
 24 Pd    0.00866   -0.01226    0.03190
 25 Pd    0.02508   -0.00545    0.03425
 26 Pd   -0.01471    0.00499   -0.00685
 27 Pd    0.00980    0.00349   -0.00948
 28 Pd   -0.00448    0.00091    0.00252
 29 Pd    0.00501   -0.00526   -0.00658
 30 Pd    0.00663    0.01550   -0.00771
 31 Pd   -0.00621    0.00860   -0.00139
 32 Au   -0.01675    0.00284    0.00002
 33 Pd   -0.00660   -0.00278   -0.02000
 34 Pd   -0.00023    0.00993    0.01897
 35 Au   -0.00132   -0.00498    0.01308
 36 Pd   -0.00872   -0.00643   -0.01866
 37 Pd   -0.00887   -0.00700   -0.01949
 38 Pd   -0.00911    0.00350   -0.00213

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.219    22.219   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     80.305    80.305   1.5% ||
Hamiltonian:                                13.424     0.085   0.0% |
 Atomic:                                     3.145     2.017   0.0% |
  XC Correction:                             1.128     1.128   0.0% |
 Calculate atomic Hamiltonians:              5.840     5.840   0.1% |
 Communicate:                                0.186     0.186   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 4.121     4.121   0.1% |
LCAO initialization:                        43.582     0.369   0.0% |
 LCAO eigensolver:                           4.185     0.001   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.363     0.363   0.0% |
  Orbital Layouts:                           0.262     0.262   0.0% |
  Potential matrix:                          3.494     3.494   0.1% |
  Sum over cells:                            0.024     0.024   0.0% |
 LCAO to grid:                              37.991    37.991   0.7% |
 Set positions (LCAO WFS):                   1.037     0.281   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.485     0.485   0.0% |
  ST tci:                                    0.211     0.211   0.0% |
  mktci:                                     0.058     0.058   0.0% |
PWDescriptor:                                0.448     0.448   0.0% |
Redistribute:                                0.185     0.185   0.0% |
SCF-cycle:                                5154.782   188.605   3.5% ||
 Davidson:                                4338.798   896.087  16.8% |------|
  Apply H:                                 419.946   410.199   7.7% |--|
   HMM T:                                    9.746     9.746   0.2% |
  Subspace diag:                           751.056     0.035   0.0% |
   calc_h_matrix:                          542.869   121.324   2.3% ||
    Apply H:                               421.545   411.224   7.7% |--|
     HMM T:                                 10.321    10.321   0.2% |
   diagonalize:                             15.001    15.001   0.3% |
   rotate_psi:                             193.152   193.152   3.6% ||
  calc. matrices:                         1597.001   757.123  14.2% |-----|
   Apply H:                                839.878   820.156  15.3% |-----|
    HMM T:                                  19.722    19.722   0.4% |
  diagonalize:                             297.913   297.913   5.6% |-|
  rotate_psi:                              376.795   376.795   7.0% |--|
 Density:                                  369.845     0.007   0.0% |
  Atomic density matrices:                   1.312     1.312   0.0% |
  Mix:                                     145.371   145.371   2.7% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          223.053   223.046   4.2% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              239.321     1.539   0.0% |
  Atomic:                                   39.467    15.673   0.3% |
   XC Correction:                           23.794    23.794   0.4% |
  Calculate atomic Hamiltonians:           111.958   111.958   2.1% ||
  Communicate:                               2.079     2.079   0.0% |
  Poisson:                                   0.820     0.820   0.0% |
  XC 3D grid:                               83.458    83.458   1.6% ||
 Orthonormalize:                            18.214     0.003   0.0% |
  calc_s_matrix:                             2.767     2.767   0.1% |
  inverse-cholesky:                          0.330     0.330   0.0% |
  projections:                              10.305    10.305   0.2% |
  rotate_psi_s:                              4.809     4.809   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      32.559    32.559   0.6% |
-------------------------------------------------------------------
Total:                                              5347.505 100.0%

Memory usage: 930.11 MiB
Date: Mon Mar 27 07:31:24 2023
