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

User:   lacmarco@node050.cluster
Date:   Thu Mar 23 09:39:31 2023
Arch:   x86_64
Pid:    684
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: -10760468.648328

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): 41564, 41666
  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*54*135 grid
  Fine grid: 84*108*270 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*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 223.99 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:43:15  -177.745860
iter:   2 09:44:32  -166.603426  -1.30  -1.20
iter:   3 09:45:50  -177.987505  -1.44  -1.26
iter:   4 09:47:05  -159.293510  -1.33  -1.23
iter:   5 09:48:23  -149.855564  -0.66  -1.34
iter:   6 09:49:40  -143.350146  -1.73  -1.69
iter:   7 09:50:56  -139.497133  -2.08  -1.79
iter:   8 09:52:12  -137.871937  -1.97  -1.85
iter:   9 09:53:29  -139.791056  -2.26  -2.00
iter:  10 09:54:47  -137.843186  -2.67  -1.98
iter:  11 09:56:04  -137.522025  -3.30  -2.12
iter:  12 09:57:19  -137.251958  -2.99  -2.20
iter:  13 09:58:33  -137.118132  -2.95  -2.41
iter:  14 09:59:50  -137.101303c -3.60  -2.66
iter:  15 10:01:22  -137.081762c -3.98  -2.78
iter:  16 10:02:39  -137.084485c -3.75  -2.90
iter:  17 10:03:57  -137.094755c -4.42  -3.07
iter:  18 10:05:13  -137.074157c -4.80  -2.96
iter:  19 10:06:31  -137.072946c -5.15  -3.32
iter:  20 10:07:50  -137.071817c -5.07  -3.43
iter:  21 10:09:11  -137.071376c -5.45  -3.52
iter:  22 10:10:29  -137.071320c -5.88  -3.57
iter:  23 10:11:48  -137.071971c -5.63  -3.62
iter:  24 10:13:08  -137.071651c -5.92  -3.59
iter:  25 10:14:27  -137.070968c -6.09  -3.67
iter:  26 10:15:48  -137.071084c -6.48  -3.89
iter:  27 10:17:09  -137.070964c -6.45  -3.95
iter:  28 10:18:32  -137.071012c -6.34  -4.12c
iter:  29 10:19:53  -137.071002c -6.97  -4.33c
iter:  30 10:21:14  -137.071052c -7.12  -4.39c
iter:  31 10:22:36  -137.071016c -7.39  -4.30c
iter:  32 10:23:57  -137.071043c -7.82c -4.52c

Converged after 32 iterations.

Dipole moment: (-157.127648, -0.122933, -0.055306) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -221.854565
Potential:      +23.981070
External:        +0.000000
XC:             +65.329857
Entropy (-ST):   -2.559518
Local:           -3.247646
--------------------------
Free energy:   -138.350802
Extrapolated:  -137.071043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42006    1.53704
  0   355     -0.41439    1.51657
  0   356     -0.37993    1.37939
  0   357     -0.36380    1.30836

  1   354     -0.35066    1.24774
  1   355     -0.34739    1.23235
  1   356     -0.31665    1.08277
  1   357     -0.29996    0.99953


Fermi level: -0.30006

No gap

Forces in eV/Ang:
  0 Pd    0.08865   -0.02149    0.41449
  1 Pd    0.18869   -0.11335    0.37949
  2 Au   -0.03231   -0.27860   -0.39348
  3 Pd   -0.13517   -0.05841    0.12274
  4 Au    0.15157   -0.00264   -0.58545
  5 Pd   -0.09038   -0.18996   -0.19314
  6 Pd    0.10903    0.05554   -0.14581
  7 Pd    0.01400   -0.10302   -0.36366
  8 Pd   -0.08874   -0.19967    0.01664
  9 Pd    0.23071   -0.06048   -0.25065
 10 Pd   -0.11446    0.04535   -0.13012
 11 Pd   -0.21055   -0.05060   -0.15934
 12 Au    0.10239    0.41197   -0.09646
 13 Au   -0.32910   -0.06351   -0.31907
 14 Pd   -0.04279    0.05973   -0.03530
 15 Au   -0.27580    0.06102   -0.06582
 16 Au    0.05983   -0.01973    0.11254
 17 Pd    0.22342   -0.05322    0.12704
 18 Pd    0.15167    0.01436    0.63993
 19 Pd    0.17943   -0.04894    0.31774
 20 Pd   -0.10771    0.05227    0.00672
 21 Pd   -0.20123    0.17413    0.06700
 22 Au   -0.11404   -0.10083    0.20389
 23 Pd    0.01914    0.09961   -0.19422
 24 Pd   -0.07667   -0.08913    0.35996
 25 Au   -0.03914    0.17249   -0.08688
 26 Pd   -0.03970    0.03622    0.16843
 27 Pd    0.17481    0.23319    0.06066
 28 Pd   -0.13724    0.11501   -0.15591
 29 Pd    0.03920    0.13914   -0.18356
 30 Pd   -0.04802    0.12965   -0.05516
 31 Pd   -0.28477    0.05030    0.18903
 32 Pd    0.15984   -0.11218   -0.39525
 33 Pd    0.02380    0.10401   -0.00154
 34 Pd    0.12915   -0.06550   -0.04393
 35 Pd    0.15202    0.11671    0.03611
 36 Pd   -0.34013    0.03145   -0.18752
 37 Pd   -0.06951    0.16114   -0.13294
 38 Au    0.01890   -0.17707    0.05398
 39 Au    0.42645   -0.03273    0.15648
 40 Pd    0.33456   -0.10293    0.04128
 41 Pd    0.02378   -0.30511   -0.05811
 42 Pd   -0.05971    0.02853    0.27931
 43 Pd    0.01486   -0.22716    0.50483
 44 Pd   -0.14238    0.03082    0.11226
 45 Pd   -0.01570    0.13713    0.13448
 46 Au    0.00443   -0.01895    0.05173
 47 Pd   -0.02343    0.03481   -0.33756

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289751   -0.002149   10.041449    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094941    2.187310   10.037949    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.584875    4.002990   10.780039    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779404    1.826363   10.831660    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.296043    3.664145   11.580228    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476662    1.446767   11.619460    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.984568    3.303521   12.443579    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.179879    1.089021   12.421794    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681639    2.911560   13.279210    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918399    0.726834   13.252481    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371847    2.569621   14.083921    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.567052    0.361381   14.080999    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.086311    2.239842   14.906673    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.247976   -0.006351   14.884412    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788641    1.838177   15.732176    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.560527    4.036951   15.729125    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.491683    1.463791   16.566347    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303228    3.659087   16.567797    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193646    1.100759   17.438472    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991608    3.293073   17.406254    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884556    0.738108   18.194538    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670391    2.948939   18.200566    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.576703    0.356358   19.033642    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385207    2.575047   18.993831    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863591    4.388377   10.035996    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.662530    6.613184    9.991312    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174509    8.431761   10.836229    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400774    6.252813   10.825452    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857534    8.073199   11.623182    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.079993    5.876967   11.620417    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559236    7.708223   12.452644    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740374    5.501643   12.477063    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296870    7.317598   13.238022    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488080    5.140572   13.277393    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.986580    6.955826   14.092540    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.193681    4.775402   14.100544    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.632432    6.599081   14.897568    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864307    4.413404   14.903025    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.385183    6.211787   15.741104    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.221124    8.424866   15.751355    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.109529    5.852760   16.559221    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.873637    8.031188   16.549282    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.762880    5.499466   17.402410    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.565523    7.672541   17.424962    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471462    5.133254   18.205092    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279316    7.342529   18.207314    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178922    4.761836   19.018425    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.971322    6.965857   18.979497    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:25:56  -148.935976  -1.39
iter:   2 10:27:18  -199.555935  -1.01  -1.73
iter:   3 10:28:40  -143.180407  -1.58  -1.36
iter:   4 10:30:03  -138.637027  -2.15  -1.97
iter:   5 10:31:27  -137.846587  -2.72  -2.28
iter:   6 10:32:49  -137.618964  -3.39  -2.38
iter:   7 10:34:12  -137.481513  -3.01  -2.51
iter:   8 10:35:34  -137.409245c -4.00  -2.59
iter:   9 10:36:57  -137.374959c -3.62  -2.75
iter:  10 10:38:20  -137.370788c -4.02  -2.91
iter:  11 10:39:43  -137.371177c -4.53  -3.02
iter:  12 10:41:06  -137.363827c -4.66  -3.07
iter:  13 10:42:30  -137.365154c -4.65  -3.23
iter:  14 10:43:54  -137.363218c -5.10  -3.28
iter:  15 10:45:17  -137.363288c -5.45  -3.47
iter:  16 10:46:41  -137.362260c -5.11  -3.52
iter:  17 10:48:05  -137.362024c -5.49  -3.73
iter:  18 10:49:28  -137.361723c -5.87  -3.80
iter:  19 10:50:52  -137.361826c -6.23  -3.91
iter:  20 10:52:18  -137.361647c -6.32  -3.84
iter:  21 10:53:41  -137.361558c -6.59  -4.03c
iter:  22 10:55:03  -137.361625c -6.42  -4.14c
iter:  23 10:56:25  -137.361643c -6.85  -4.18c
iter:  24 10:57:50  -137.361670c -6.86  -4.26c
iter:  25 10:59:15  -137.361701c -7.16  -4.41c
iter:  26 11:00:40  -137.361677c -7.00  -4.46c
iter:  27 11:02:05  -137.361654c -7.49c -4.40c

Converged after 27 iterations.

Dipole moment: (-156.816405, -0.097090, -0.058229) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -233.877643
Potential:      +34.562302
External:        +0.000000
XC:             +66.495073
Entropy (-ST):   -2.561258
Local:           -3.260757
--------------------------
Free energy:   -138.642282
Extrapolated:  -137.361654

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42944    1.54201
  0   355     -0.41751    1.49855
  0   356     -0.38398    1.36245
  0   357     -0.36981    1.29941

  1   354     -0.35781    1.24384
  1   355     -0.35113    1.21221
  1   356     -0.32738    1.09641
  1   357     -0.30907    1.00515


Fermi level: -0.30804

No gap

Forces in eV/Ang:
  0 Pd    0.04663   -0.02099    0.13339
  1 Pd    0.17223   -0.10429    0.08719
  2 Au    0.01092   -0.02452   -0.14122
  3 Pd   -0.01568   -0.04833   -0.01224
  4 Au   -0.03168    0.07429   -0.28046
  5 Pd   -0.07039   -0.03012   -0.13781
  6 Pd   -0.03212    0.03813    0.03371
  7 Pd    0.01317    0.06592    0.07970
  8 Pd    0.01654    0.00245   -0.06692
  9 Pd   -0.04781   -0.04368    0.02828
 10 Pd   -0.00847    0.07754   -0.13831
 11 Pd   -0.12381    0.01818   -0.02190
 12 Au   -0.04340   -0.14458   -0.02049
 13 Au    0.16056   -0.00667    0.08617
 14 Pd    0.01195    0.01603    0.01225
 15 Au   -0.06730    0.02545    0.00935
 16 Au    0.01958   -0.09070    0.03494
 17 Pd    0.06737   -0.03232    0.01481
 18 Pd    0.08255   -0.06875    0.18228
 19 Pd    0.10512   -0.02913    0.20708
 20 Pd    0.02744    0.06218    0.06669
 21 Pd   -0.05738    0.03426    0.06329
 22 Au   -0.10417    0.01135    0.06404
 23 Pd   -0.06607    0.07493   -0.08163
 24 Pd   -0.01531   -0.00638    0.19862
 25 Au   -0.02171    0.01251    0.04934
 26 Pd    0.05812   -0.00730   -0.03873
 27 Pd   -0.00641    0.00648   -0.02439
 28 Pd   -0.04241    0.00260   -0.19381
 29 Pd    0.02630    0.06081   -0.16515
 30 Pd   -0.12100   -0.05228   -0.05411
 31 Pd    0.02188    0.01861   -0.07166
 32 Pd    0.08412    0.00990    0.06792
 33 Pd   -0.01529   -0.02801   -0.15538
 34 Pd   -0.06677    0.02927   -0.08182
 35 Pd   -0.01353    0.07737   -0.12560
 36 Pd   -0.03001    0.01804    0.00088
 37 Pd   -0.00083    0.04512    0.00443
 38 Au    0.02602    0.10264    0.02429
 39 Au   -0.15988    0.04110   -0.12877
 40 Pd    0.06290   -0.12866    0.02341
 41 Pd    0.20404   -0.02081    0.00154
 42 Pd    0.04479   -0.03092    0.20034
 43 Pd    0.04031   -0.07338    0.22332
 44 Pd   -0.05176   -0.02009    0.06099
 45 Pd   -0.01867    0.01183    0.05034
 46 Au   -0.01519    0.04242    0.04104
 47 Pd   -0.05620    0.03354   -0.15589

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297609   -0.005236   10.067860    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120571    2.171812   10.057867    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.585418    3.993187   10.753187    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.774186    1.819037   10.833166    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.295882    3.673147   11.531691    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465863    1.438448   11.597921    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.983314    3.309532   12.444129    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.181828    1.094548   12.422630    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681488    2.906977   13.271450    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918204    0.720025   13.249805    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368015    2.580192   14.063862    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.546797    0.362362   14.074431    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.083517    2.232269   14.901815    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.259525   -0.008717   14.887128    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789054    1.841593   15.732808    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.545573    4.041549   15.728657    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.495536    1.452240   16.573362    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316911    3.653842   16.572709    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207428    1.092720   17.476359    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008822    3.288322   17.439292    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885272    0.746975   18.202841    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.658469    2.957377   18.209928    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.561203    0.355279   19.046442    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377611    2.586625   18.979122    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859848    4.385419   10.069034    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.658925    6.618927    9.995209    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180631    8.431756   10.835620    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.404265    6.259304   10.823959    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849004    8.076327   11.595720    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.084161    5.887789   11.595775    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543296    7.705013   12.444692    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736083    5.505143   12.472939    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.311042    7.316065   13.236649    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486795    5.139697   13.258393    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.981589    6.957797   14.081481    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.195746    4.787696   14.086100    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.620455    6.602051   14.893092    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.862507    4.422849   14.900315    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.388820    6.219985   15.745387    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.212038    8.429082   15.739465    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.125383    5.834543   16.563086    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899118    8.021190   16.548050    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766887    5.496390   17.433687    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570805    7.658034   17.464556    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.461665    5.131556   18.215280    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276654    7.347326   18.216744    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.177177    4.766549   19.024698    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.963890    6.970801   18.952222    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:04:06  -142.425452  -1.81
iter:   2 11:05:29  -171.209346  -1.36  -1.90
iter:   3 11:06:53  -140.270290  -1.91  -1.52
iter:   4 11:08:15  -138.024324  -2.50  -2.15
iter:   5 11:09:38  -137.573826  -3.11  -2.45
iter:   6 11:11:00  -137.562508  -3.77  -2.66
iter:   7 11:12:22  -137.471250c -3.66  -2.71
iter:   8 11:13:44  -137.464917c -4.47  -2.95
iter:   9 11:15:05  -137.456597c -4.19  -3.02
iter:  10 11:16:26  -137.455300c -4.68  -3.20
iter:  11 11:17:46  -137.455517c -5.02  -3.29
iter:  12 11:19:09  -137.469562c -4.77  -3.35
iter:  13 11:20:29  -137.453456c -5.19  -3.11
iter:  14 11:21:51  -137.453844c -5.63  -3.62
iter:  15 11:23:12  -137.453306c -5.89  -3.59
iter:  16 11:24:32  -137.452869c -5.67  -3.71
iter:  17 11:25:54  -137.452573c -5.97  -3.94
iter:  18 11:27:16  -137.452752c -6.41  -4.12c
iter:  19 11:28:37  -137.452606c -6.49  -4.06c
iter:  20 11:29:59  -137.452601c -6.86  -4.09c
iter:  21 11:31:21  -137.452577c -7.04  -4.27c
iter:  22 11:32:43  -137.452597c -6.93  -4.34c
iter:  23 11:34:05  -137.452595c -7.25  -4.50c
iter:  24 11:35:25  -137.452644c -7.52c -4.58c

Converged after 24 iterations.

Dipole moment: (-155.676268, -0.126137, -0.061440) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -237.820904
Potential:      +37.739571
External:        +0.000000
XC:             +67.153871
Entropy (-ST):   -2.551963
Local:           -3.249200
--------------------------
Free energy:   -138.728626
Extrapolated:  -137.452644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43364    1.53028
  0   355     -0.42053    1.48151
  0   356     -0.38688    1.34232
  0   357     -0.37461    1.28706

  1   354     -0.36269    1.23149
  1   355     -0.35702    1.20448
  1   356     -0.33460    1.09502
  1   357     -0.31595    1.00208


Fermi level: -0.31553

No gap

Forces in eV/Ang:
  0 Pd    0.03985   -0.00817    0.02230
  1 Pd    0.09251   -0.06954   -0.01216
  2 Au    0.00510    0.01914   -0.07649
  3 Pd    0.04991   -0.00900   -0.01452
  4 Au   -0.01268    0.01720   -0.14443
  5 Pd   -0.02047    0.02320   -0.06117
  6 Pd   -0.07665    0.01674    0.12894
  7 Pd   -0.04687    0.05443    0.13003
  8 Pd    0.00509    0.05990   -0.06431
  9 Pd   -0.06512    0.02463    0.01889
 10 Pd    0.00372    0.01720   -0.05219
 11 Pd    0.05995    0.02224    0.00040
 12 Au   -0.02895    0.00535    0.07254
 13 Au   -0.05075    0.02084    0.06935
 14 Pd   -0.00439   -0.01118    0.03590
 15 Au    0.09686    0.01146    0.01355
 16 Au    0.05140   -0.02847   -0.05010
 17 Pd    0.00051   -0.01656   -0.07120
 18 Pd    0.00147   -0.01704    0.05526
 19 Pd   -0.01368   -0.02002    0.06798
 20 Pd    0.04685   -0.01262   -0.00901
 21 Pd    0.05161   -0.03660    0.04833
 22 Au   -0.05220    0.05487    0.01835
 23 Pd   -0.07742    0.03799   -0.01518
 24 Pd    0.02074    0.00015    0.04200
 25 Au   -0.00242   -0.04270    0.01204
 26 Pd    0.02919   -0.03623   -0.04903
 27 Pd   -0.03819   -0.01579   -0.03233
 28 Pd   -0.01140   -0.01664   -0.11130
 29 Pd   -0.01351    0.02271   -0.09814
 30 Pd   -0.03905   -0.00149    0.09498
 31 Pd    0.06111    0.00700   -0.03683
 32 Pd   -0.05640    0.01812    0.02261
 33 Pd   -0.01593   -0.00723   -0.06599
 34 Pd   -0.04034    0.02604   -0.03909
 35 Pd   -0.04938   -0.02958   -0.09298
 36 Pd    0.09742    0.01775    0.03474
 37 Pd   -0.02712   -0.04307    0.03719
 38 Au   -0.02851   -0.04326    0.02092
 39 Au    0.03771   -0.02421    0.06828
 40 Pd   -0.03409   -0.01830   -0.04895
 41 Pd    0.01601    0.03749   -0.02778
 42 Pd    0.05583   -0.03090    0.10602
 43 Pd    0.02824    0.01569    0.10737
 44 Pd    0.02787   -0.03330    0.00859
 45 Pd    0.01949   -0.03369    0.00168
 46 Au   -0.03268    0.03781    0.02107
 47 Pd   -0.06057    0.03848   -0.04034

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306034   -0.007453   10.082578    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.142294    2.156905   10.065750    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.585978    3.990241   10.731423    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777925    1.815071   10.832789    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.295472    3.678186   11.492622    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459037    1.437256   11.581537    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973832    3.314075   12.459916    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176427    1.102510   12.436782    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681346    2.911669   13.260757    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911603    0.720600   13.249293    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366324    2.586133   14.049654    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.546505    0.365144   14.071067    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.079736    2.234131   14.908958    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.253677   -0.007276   14.894314    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788242    1.841710   15.737398    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.551206    4.045007   15.729719    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.503975    1.444738   16.569965    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323167    3.649581   16.566021    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213225    1.088103   17.500905    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013948    3.283799   17.461227    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890700    0.748542   18.204314    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.659771    2.956717   18.219748    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.548556    0.361254   19.054587    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365277    2.596065   18.970877    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860735    4.383752   10.087932    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.657146    6.616614    9.997257    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186021    8.427327   10.830460    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401859    6.261265   10.819783    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843673    8.076114   11.571247    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.084032    5.895332   11.573669    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532798    7.704925   12.454157    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740295    5.507583   12.468453    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.309462    7.316994   13.235791    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484514    5.139369   13.243814    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975861    6.961257   14.072538    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191235    4.788668   14.069736    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.626541    6.605570   14.894631    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857801    4.421547   14.903194    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.386391    6.215372   15.749924    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.217784    8.426953   15.746021    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.128744    5.825576   16.558245    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.909377    8.020356   16.543534    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.774929    5.491632   17.459718    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576276    7.653608   17.495293    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.461030    5.126935   18.220548    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278236    7.345592   18.221062    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.172395    4.772805   19.029856    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.953446    6.977677   18.935533    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:37:23  -138.846898  -2.21
iter:   2 11:38:44  -147.229185  -1.96  -2.18
iter:   3 11:40:04  -138.360495  -2.40  -1.81
iter:   4 11:41:23  -137.606816  -3.09  -2.34
iter:   5 11:42:44  -137.512831  -3.66  -2.76
iter:   6 11:44:04  -137.511263c -4.17  -3.01
iter:   7 11:45:24  -137.498899c -4.64  -3.07
iter:   8 11:46:44  -137.495398c -4.66  -3.23
iter:   9 11:48:05  -137.494660c -5.05  -3.38
iter:  10 11:49:26  -137.495491c -5.36  -3.47
iter:  11 11:50:45  -137.495032c -5.39  -3.51
iter:  12 11:52:05  -137.493675c -5.24  -3.51
iter:  13 11:53:22  -137.493475c -6.01  -3.83
iter:  14 11:54:26  -137.493554c -6.20  -3.91
iter:  15 11:55:26  -137.493223c -6.04  -3.94
iter:  16 11:56:32  -137.493263c -6.27  -4.22c
iter:  17 11:57:49  -137.493266c -6.87  -4.34c
iter:  18 11:59:08  -137.493326c -7.13  -4.36c
iter:  19 12:00:28  -137.493303c -7.28  -4.41c
iter:  20 12:01:48  -137.493340c -7.06  -4.42c
iter:  21 12:03:08  -137.493325c -7.50c -4.58c

Converged after 21 iterations.

Dipole moment: (-156.183079, -0.128967, -0.060925) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -240.780423
Potential:      +40.149434
External:        +0.000000
XC:             +67.650181
Entropy (-ST):   -2.541850
Local:           -3.241592
--------------------------
Free energy:   -138.764250
Extrapolated:  -137.493325

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43842    1.51898
  0   355     -0.42652    1.47418
  0   356     -0.39365    1.33733
  0   357     -0.37926    1.27210

  1   354     -0.36968    1.22719
  1   355     -0.36481    1.20400
  1   356     -0.34182    1.09167
  1   357     -0.32175    0.99157


Fermi level: -0.32343

No gap

Forces in eV/Ang:
  0 Pd    0.01770   -0.00306    0.00204
  1 Pd    0.03028   -0.03035   -0.01331
  2 Au    0.02129    0.02091   -0.05157
  3 Pd    0.04346    0.01688   -0.00593
  4 Au    0.01213   -0.03009   -0.06858
  5 Pd    0.02052    0.02603   -0.01992
  6 Pd   -0.04856    0.00530    0.04547
  7 Pd   -0.04727    0.02595    0.05169
  8 Pd   -0.00638    0.04838   -0.00644
  9 Pd   -0.02315    0.03460    0.02036
 10 Pd   -0.00256    0.01217   -0.03936
 11 Pd    0.01643    0.03254   -0.03504
 12 Au   -0.00961   -0.03018    0.11487
 13 Au    0.02925   -0.00307    0.08486
 14 Pd    0.03098    0.02282    0.00340
 15 Au    0.03605   -0.04716   -0.00701
 16 Au    0.00459    0.02077   -0.01588
 17 Pd   -0.01364    0.00065   -0.03058
 18 Pd   -0.02148    0.00650   -0.00489
 19 Pd   -0.04734    0.00962    0.01878
 20 Pd    0.01438   -0.01634   -0.00083
 21 Pd    0.05747   -0.04178    0.00391
 22 Au    0.00098    0.04331   -0.01100
 23 Pd   -0.03311    0.00336    0.01341
 24 Pd    0.00795   -0.02706   -0.03034
 25 Au    0.02695   -0.02057   -0.01416
 26 Pd   -0.01143   -0.02235   -0.02315
 27 Pd   -0.04297   -0.01041   -0.03433
 28 Pd    0.01740   -0.00803   -0.02126
 29 Pd   -0.02616   -0.01039   -0.03133
 30 Pd    0.00266    0.02682    0.04051
 31 Pd    0.01452    0.00533    0.03371
 32 Pd   -0.08525    0.02795    0.02619
 33 Pd    0.00053   -0.01134   -0.02477
 34 Pd    0.02087   -0.00229   -0.03380
 35 Pd   -0.06242   -0.01875   -0.06305
 36 Pd    0.03106   -0.03837    0.05796
 37 Pd    0.04097   -0.00647    0.05073
 38 Au    0.00303    0.00326   -0.01214
 39 Au   -0.01244   -0.03010    0.04506
 40 Pd   -0.03049   -0.00248   -0.05433
 41 Pd    0.00359    0.00947   -0.02224
 42 Pd    0.01392   -0.00912    0.01102
 43 Pd   -0.00063    0.04110    0.04474
 44 Pd    0.04675   -0.00961    0.00775
 45 Pd    0.00763   -0.03389   -0.00878
 46 Au   -0.02732    0.00468   -0.01088
 47 Pd   -0.02709    0.01976    0.01205

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312323   -0.008974   10.091487    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.156714    2.145893   10.069518    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.589173    3.990464   10.713168    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784423    1.815323   10.832348    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.297541    3.676353   11.463647    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458456    1.439198   11.570701    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964043    3.317057   12.471078    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168148    1.109010   12.447673    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680093    2.919042   13.255704    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906870    0.724889   13.251014    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364679    2.590976   14.037056    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.546087    0.370653   14.063801    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.077189    2.230894   14.926971    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.256171   -0.007694   14.908094    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792351    1.845560   15.739299    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.555823    4.039969   15.728797    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.507888    1.444123   16.567655    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325260    3.647629   16.560383    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213832    1.086808   17.513792    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011051    3.283118   17.475204    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894232    0.747743   18.205519    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666633    2.951884   18.224579    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.542768    0.368963   19.057510    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355889    2.601020   18.968107    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861546    4.378755   10.094007    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.659976    6.614031    9.995993    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186581    8.422815   10.825950    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.395804    6.261765   10.813555    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843200    8.075562   11.557170    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080768    5.897752   11.559091    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.528094    7.708836   12.462021    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742408    5.509633   12.472051    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298612    7.320810   13.237926    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483811    5.137868   13.233702    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976943    6.962022   14.063584    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181498    4.787876   14.054124    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.630685    6.601561   14.902429    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861806    4.421652   14.910725    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.386479    6.214653   15.750216    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.218225    8.422268   15.753877    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.128056    5.820219   16.549405    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.915789    8.019502   16.538595    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779705    5.488587   17.473583    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578501    7.655954   17.517041    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466130    5.124010   18.224709    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279520    7.341071   18.222535    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.166783    4.775880   19.030720    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.945410    6.983310   18.928177    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:05:08  -137.986506  -2.50
iter:   2 12:06:30  -139.294738  -2.60  -2.40
iter:   3 12:07:54  -138.228877  -2.85  -2.18
iter:   4 12:09:17  -137.532203  -3.60  -2.34
iter:   5 12:10:43  -137.518807  -4.34  -3.09
iter:   6 12:12:05  -137.515002c -4.69  -3.22
iter:   7 12:13:29  -137.513381c -4.85  -3.35
iter:   8 12:14:51  -137.512807c -5.15  -3.49
iter:   9 12:16:13  -137.512941c -5.49  -3.59
iter:  10 12:17:36  -137.512889c -5.56  -3.62
iter:  11 12:18:59  -137.512383c -5.69  -3.72
iter:  12 12:20:20  -137.512284c -6.15  -3.95
iter:  13 12:21:43  -137.512339c -6.38  -3.98
iter:  14 12:23:08  -137.512117c -6.25  -4.09c
iter:  15 12:24:30  -137.512117c -6.54  -4.27c
iter:  16 12:25:50  -137.512056c -6.93  -4.36c
iter:  17 12:27:10  -137.512066c -7.00  -4.47c
iter:  18 12:28:33  -137.512018c -7.38  -4.50c
iter:  19 12:29:54  -137.512024c -7.65c -4.67c

Converged after 19 iterations.

Dipole moment: (-156.598818, 0.065937, -0.059382) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -242.913058
Potential:      +41.902032
External:        +0.000000
XC:             +68.000870
Entropy (-ST):   -2.535275
Local:           -3.234230
--------------------------
Free energy:   -138.779661
Extrapolated:  -137.512024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44245    1.51304
  0   355     -0.43242    1.47512
  0   356     -0.39987    1.33987
  0   357     -0.38223    1.25966

  1   354     -0.37499    1.22557
  1   355     -0.37022    1.20284
  1   356     -0.34705    1.08960
  1   357     -0.32509    0.98001


Fermi level: -0.32909

No gap

Forces in eV/Ang:
  0 Pd    0.00350    0.00713   -0.01273
  1 Pd    0.00510   -0.01467   -0.01243
  2 Au    0.01117    0.01193   -0.01936
  3 Pd    0.02233    0.01534    0.01413
  4 Au    0.01127   -0.02460   -0.02967
  5 Pd    0.01981    0.02138   -0.00879
  6 Pd   -0.01205   -0.00695    0.01751
  7 Pd   -0.00551    0.00746    0.02215
  8 Pd   -0.01588    0.02859   -0.01500
  9 Pd   -0.01757    0.01414    0.01317
 10 Pd    0.01034   -0.01463   -0.01091
 11 Pd    0.01805    0.01243   -0.01632
 12 Au    0.02348   -0.00122    0.05099
 13 Au   -0.00708   -0.00123    0.05132
 14 Pd   -0.00178   -0.00845    0.00117
 15 Au    0.03278   -0.01027    0.00640
 16 Au   -0.00446    0.01012   -0.01629
 17 Pd   -0.03020    0.02036   -0.00182
 18 Pd   -0.02424    0.00904    0.00219
 19 Pd   -0.01278    0.01469    0.00859
 20 Pd   -0.01311   -0.00066   -0.00752
 21 Pd    0.00283   -0.00163   -0.01709
 22 Au    0.01965    0.00507   -0.01319
 23 Pd    0.01387   -0.01648    0.03207
 24 Pd    0.00529   -0.02579   -0.02717
 25 Au    0.01695   -0.00552   -0.00578
 26 Pd   -0.01240   -0.00660    0.02272
 27 Pd   -0.01336   -0.01174   -0.01544
 28 Pd    0.01458   -0.00266    0.01640
 29 Pd   -0.02242   -0.01490    0.00862
 30 Pd    0.00585    0.01942    0.02224
 31 Pd   -0.00768   -0.00528    0.00702
 32 Pd   -0.03091    0.02715   -0.00035
 33 Pd   -0.00483   -0.00343   -0.01564
 34 Pd   -0.00439    0.00089   -0.01815
 35 Pd   -0.01017   -0.01517   -0.02049
 36 Pd    0.01793   -0.01324    0.04548
 37 Pd   -0.00479   -0.00867    0.03069
 38 Au   -0.01575   -0.01637   -0.00445
 39 Au    0.02727   -0.00793    0.00183
 40 Pd   -0.00370    0.00223   -0.03362
 41 Pd   -0.00858    0.00056   -0.01152
 42 Pd   -0.00450   -0.00222   -0.01690
 43 Pd   -0.00980    0.02285    0.01239
 44 Pd    0.01033    0.01735   -0.01626
 45 Pd   -0.00957   -0.00904   -0.00294
 46 Au   -0.00188   -0.01093   -0.01865
 47 Pd    0.00624   -0.00226    0.01420

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314773   -0.008527   10.092951    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.162292    2.140358   10.069382    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.591441    3.991878   10.704932    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788995    1.817071   10.834111    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.299386    3.673157   11.450277    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460398    1.442342   11.565803    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959679    3.317136   12.476831    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165374    1.112080   12.454060    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677717    2.924764   13.251766    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902947    0.727607   13.253234    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365604    2.590624   14.031613    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.548001    0.373735   14.059765    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.079472    2.229651   14.938071    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.255967   -0.007896   14.918696    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792984    1.845300   15.740161    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.561335    4.037776   15.729558    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.508656    1.444637   16.564885    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.322193    3.649625   16.558611    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211280    1.087266   17.518848    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009344    3.284615   17.481297    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893602    0.747783   18.205067    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668357    2.950713   18.224056    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.543134    0.371670   19.057021    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354852    2.600628   18.971124    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862433    4.374069   10.093358    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.662708    6.612648    9.995219    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185515    8.420683   10.827652    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392543    6.260416   10.809812    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.844634    8.075082   11.554356    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077110    5.896878   11.555343    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526883    7.712127   12.467060    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742120    5.509556   12.473284    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292299    7.325395   13.238513    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482827    5.136968   13.228073    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976036    6.962597   14.058427    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177739    4.785971   14.046662    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.634232    6.599162   14.910355    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861750    4.420585   14.916675    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.384316    6.212371   15.750011    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.221798    8.420211   15.755732    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.127816    5.818435   16.542764    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.917268    8.019271   16.535728    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780714    5.487265   17.476395    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578090    7.659055   17.525861    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468409    5.125413   18.223899    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278520    7.338824   18.222867    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.165009    4.775547   19.028802    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.943764    6.984706   18.927061    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:31:51  -137.576437  -3.13
iter:   2 12:33:11  -137.749630  -3.49  -2.85
iter:   3 12:34:33  -137.639627c -3.72  -2.58
iter:   4 12:35:42  -137.519470c -4.42  -2.69
iter:   5 12:36:44  -137.518729c -5.13  -3.48
iter:   6 12:37:56  -137.517790c -5.20  -3.53
iter:   7 12:39:19  -137.517336c -5.50  -3.70
iter:   8 12:40:41  -137.517417c -6.02  -3.84
iter:   9 12:42:04  -137.517299c -5.97  -3.91
iter:  10 12:43:27  -137.517512c -6.19  -3.92
iter:  11 12:44:49  -137.517205c -6.37  -3.96
iter:  12 12:46:13  -137.517200c -6.81  -4.23c
iter:  13 12:47:37  -137.517148c -6.84  -4.30c
iter:  14 12:49:03  -137.517119c -6.90  -4.51c
iter:  15 12:50:26  -137.517102c -7.33  -4.67c
iter:  16 12:51:50  -137.517085c -7.56c -4.72c

Converged after 16 iterations.

Dipole moment: (-156.485627, 0.173036, -0.057042) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -243.748314
Potential:      +42.591766
External:        +0.000000
XC:             +68.136498
Entropy (-ST):   -2.532698
Local:           -3.230685
--------------------------
Free energy:   -138.783434
Extrapolated:  -137.517085

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44419    1.51157
  0   355     -0.43459    1.47528
  0   356     -0.40313    1.34481
  0   357     -0.38369    1.25647

  1   354     -0.37678    1.22393
  1   355     -0.37253    1.20365
  1   356     -0.34883    1.08784
  1   357     -0.32582    0.97302


Fermi level: -0.33122

No gap

Forces in eV/Ang:
  0 Pd   -0.00147    0.00786   -0.00552
  1 Pd    0.00132   -0.00851   -0.00294
  2 Au    0.00704    0.00248   -0.01301
  3 Pd    0.00074   -0.00023    0.01324
  4 Au    0.00524   -0.01114   -0.01320
  5 Pd    0.01282    0.01109   -0.00486
  6 Pd    0.00590   -0.00643   -0.01528
  7 Pd    0.00658   -0.00369   -0.00067
  8 Pd   -0.00283    0.00638    0.00746
  9 Pd    0.00850    0.00640   -0.00352
 10 Pd    0.01038   -0.00753   -0.00018
 11 Pd   -0.00193    0.00294   -0.00763
 12 Au   -0.00348    0.01067    0.01462
 13 Au    0.00454   -0.00229    0.01376
 14 Pd    0.01241   -0.00103   -0.00773
 15 Au   -0.00895   -0.01368   -0.01785
 16 Au   -0.01653    0.01442    0.00807
 17 Pd   -0.00897    0.00287    0.00604
 18 Pd   -0.01009    0.00828    0.00347
 19 Pd   -0.00225    0.00755    0.00406
 20 Pd   -0.01054   -0.00010   -0.00072
 21 Pd   -0.00431    0.00635   -0.01499
 22 Au    0.01012   -0.00518   -0.01004
 23 Pd    0.01639   -0.01423    0.01677
 24 Pd    0.00014   -0.01453   -0.00874
 25 Au    0.00456    0.00386    0.00388
 26 Pd   -0.00208    0.00382    0.02695
 27 Pd    0.00682   -0.00612   -0.00276
 28 Pd    0.00382    0.00262    0.02185
 29 Pd   -0.00771   -0.01495    0.01313
 30 Pd    0.00840    0.00558    0.00120
 31 Pd   -0.01488   -0.00145   -0.00256
 32 Pd   -0.01102    0.00062   -0.00029
 33 Pd   -0.00060   -0.00011   -0.00403
 34 Pd    0.00479   -0.00275   -0.00918
 35 Pd   -0.00287   -0.00560    0.00269
 36 Pd   -0.01321   -0.00358    0.00059
 37 Pd    0.00673    0.00051   -0.00109
 38 Au    0.00976    0.00986   -0.01694
 39 Au    0.00227   -0.01403   -0.00500
 40 Pd   -0.00416    0.01124   -0.00227
 41 Pd   -0.00644   -0.00236    0.00049
 42 Pd   -0.00809    0.00570   -0.02113
 43 Pd   -0.01061    0.00456   -0.00049
 44 Pd   -0.00830    0.00955   -0.00083
 45 Pd   -0.00288    0.00477   -0.00735
 46 Au    0.00828   -0.00663   -0.01307
 47 Pd    0.01287   -0.00854   -0.00141

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.903    35.903   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    150.083   150.083   1.3% ||
Hamiltonian:                                20.770     0.100   0.0% |
 Atomic:                                     3.013     1.550   0.0% |
  XC Correction:                             1.464     1.464   0.0% |
 Calculate atomic Hamiltonians:             12.388    12.388   0.1% |
 Communicate:                                0.032     0.032   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 5.179     5.179   0.0% |
LCAO initialization:                       128.225     0.393   0.0% |
 LCAO eigensolver:                           7.295     0.006   0.0% |
  Calculate projections:                     0.085     0.085   0.0% |
  DenseAtomicCorrection:                     0.061     0.061   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           0.795     0.795   0.0% |
  Potential matrix:                          6.261     6.261   0.1% |
  Sum over cells:                            0.071     0.071   0.0% |
 LCAO to grid:                             118.954   118.954   1.0% |
 Set positions (LCAO WFS):                   1.583     0.321   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.918     0.918   0.0% |
  ST tci:                                    0.274     0.274   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                1.077     1.077   0.0% |
Redistribute:                                0.056     0.056   0.0% |
SCF-cycle:                               11180.442   623.188   5.4% |-|
 Davidson:                                9135.074  1718.115  14.9% |-----|
  Apply H:                                 984.043   965.472   8.3% |--|
   HMM T:                                   18.572    18.572   0.2% |
  Subspace diag:                          1576.739     0.048   0.0% |
   calc_h_matrix:                         1190.977   237.706   2.1% ||
    Apply H:                               953.271   934.359   8.1% |--|
     HMM T:                                 18.912    18.912   0.2% |
   diagonalize:                             30.462    30.462   0.3% |
   rotate_psi:                             355.252   355.252   3.1% ||
  calc. matrices:                         3367.875  1445.344  12.5% |----|
   Apply H:                               1922.531  1886.370  16.3% |------|
    HMM T:                                  36.160    36.160   0.3% |
  diagonalize:                             807.067   807.067   7.0% |--|
  rotate_psi:                              681.234   681.234   5.9% |-|
 Density:                                  927.697     0.010   0.0% |
  Atomic density matrices:                   3.142     3.142   0.0% |
  Mix:                                     351.682   351.682   3.0% ||
  Multipole moments:                         0.137     0.137   0.0% |
  Pseudo density:                          572.724   572.715   5.0% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              463.176     2.604   0.0% |
  Atomic:                                   74.425    42.386   0.4% |
   XC Correction:                           32.039    32.039   0.3% |
  Calculate atomic Hamiltonians:           270.987   270.987   2.3% ||
  Communicate:                               0.897     0.897   0.0% |
  Poisson:                                   1.307     1.307   0.0% |
  XC 3D grid:                              112.955   112.955   1.0% |
 Orthonormalize:                            31.307     0.004   0.0% |
  calc_s_matrix:                             5.105     5.105   0.0% |
  inverse-cholesky:                          0.611     0.611   0.0% |
  projections:                              17.682    17.682   0.2% |
  rotate_psi_s:                              7.906     7.906   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      48.125    48.125   0.4% |
-------------------------------------------------------------------
Total:                                             11564.682 100.0%

Memory usage: 1.32 GiB
Date: Thu Mar 23 12:52:15 2023
