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

User:   lacmarco@node026.cluster
Date:   Wed Mar 22 14:33:48 2023
Arch:   x86_64
Pid:    46092
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: -9864478.573103

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: 222.02 MiB
  Calculator: 685.25 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: 594.95 MiB
      Arrays psit_nG: 272.75 MiB
      Eigensolver: 304.02 MiB
      Projections: 2.77 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: 47
Number of atomic orbitals: 537
Number of bands in calculation: 429
Number of valence electrons: 707
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     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 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     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 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     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 Pd     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 Pd    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 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Au     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 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     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 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     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 Au    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 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 14:37:45  -173.659780
iter:   2 14:38:59  -164.805194  -1.30  -1.21
iter:   3 14:40:13  -176.753062  -1.47  -1.26
iter:   4 14:41:27  -155.913983  -1.50  -1.22
iter:   5 14:42:41  -146.793809  -0.63  -1.32
iter:   6 14:43:56  -140.688301  -1.60  -1.68
iter:   7 14:45:10  -137.211560  -2.11  -1.80
iter:   8 14:46:26  -135.794998  -1.96  -1.84
iter:   9 14:47:39  -136.202024  -2.45  -1.94
iter:  10 14:48:52  -134.596810  -2.40  -1.96
iter:  11 14:50:05  -134.486676  -2.71  -2.11
iter:  12 14:51:15  -134.392432c -2.99  -2.24
iter:  13 14:52:25  -134.293435c -3.49  -2.27
iter:  14 14:53:39  -134.404359c -3.25  -2.34
iter:  15 14:54:53  -134.176429c -3.26  -2.34
iter:  16 14:56:06  -134.012256  -3.63  -2.43
iter:  17 14:57:17  -133.978665c -3.85  -2.62
iter:  18 14:58:21  -133.986012c -4.09  -2.76
iter:  19 14:59:25  -133.974131c -3.99  -2.75
iter:  20 15:00:29  -133.952910c -4.15  -2.85
iter:  21 15:01:32  -133.977173c -4.48  -2.97
iter:  22 15:02:22  -133.946572c -4.43  -2.94
iter:  23 15:03:18  -133.945900c -4.84  -3.19
iter:  24 15:04:13  -133.945672c -5.32  -3.39
iter:  25 15:05:01  -133.945984c -5.65  -3.46
iter:  26 15:06:04  -133.944652c -5.92  -3.52
iter:  27 15:07:14  -133.946158c -5.33  -3.64
iter:  28 15:08:24  -133.944014c -6.10  -3.65
iter:  29 15:09:35  -133.944441c -6.07  -3.81
iter:  30 15:10:44  -133.944248c -6.29  -3.88
iter:  31 15:11:55  -133.944823c -6.55  -4.01c
iter:  32 15:13:05  -133.943938c -6.44  -3.86
iter:  33 15:14:14  -133.944071c -7.03  -4.21c
iter:  34 15:15:24  -133.943823c -6.73  -4.34c
iter:  35 15:16:24  -133.944059c -7.58c -4.42c

Converged after 35 iterations.

Dipole moment: (-155.895883, 2.102269, 0.110854) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -219.714581
Potential:      +19.652095
External:        +0.000000
XC:             +71.073193
Entropy (-ST):   -2.709149
Local:           -3.600191
--------------------------
Free energy:   -135.298633
Extrapolated:  -133.944059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.44224    1.50090
  0   352     -0.42573    1.43657
  0   353     -0.40913    1.36700
  0   354     -0.37185    1.19600

  1   351     -0.38833    1.27381
  1   352     -0.37303    1.20168
  1   353     -0.36088    1.14275
  1   354     -0.33486    1.01361


Fermi level: -0.33213

No gap

Forces in eV/Ang:
  0 Pd    0.02169   -0.15418    0.43030
  1 Au    0.13453   -0.15595   -0.13349
  2 Pd   -0.23903   -0.04103   -0.02141
  3 Pd    0.12761    0.10279    0.12302
  4 Au   -0.24274   -0.23180   -0.86215
  5 Pd   -0.08249    0.00756   -0.22119
  6 Pd    0.25802   -0.19209   -0.08772
  7 Pd   -0.09412   -0.21463    0.12924
  8 Pd    0.01465   -0.23378   -0.04752
  9 Pd   -0.10302    0.20945    0.13706
 10 Pd   -0.11787   -0.40277    0.26154
 11 Pd    0.17383    0.22485    0.28201
 12 Pd   -0.04789   -0.28878    0.02870
 13 Pd    0.04834    0.12141   -0.25476
 14 Pd    0.04577   -0.11769   -0.02316
 15 Pd    0.07537   -0.05855    0.19921
 16 Pd    0.01805    0.13991    0.07806
 17 Pd    0.06171   -0.03856    0.41576
 18 Pd    0.11561    0.16840    0.20294
 19 Pd    0.01483   -0.12120    0.15026
 20 Pd    0.00850   -0.04753   -0.15471
 21 Pd    0.05513   -0.02821   -0.11400
 22 Pd   -0.15144    0.13832   -0.39433
 23 Pd   -0.28069   -0.09326   -0.62308
 24 Pd    0.21902   -0.07042    0.30701
 25 Pd    0.18953   -0.09091    0.35799
 26 Pd   -0.15348    0.02874    0.01559
 27 Pd   -0.18739    0.26596   -0.13412
 28 Au    0.17973    0.29297   -0.84047
 29 Au   -0.01697    0.07807   -1.06500
 30 Pd    0.06042    0.19553   -0.06272
 31 Pd    0.17129   -0.12727   -0.29946
 32 Pd   -0.20694    0.40172    0.06649
 33 Au   -0.35674    0.11977    0.06729
 34 Au    0.10099    0.41841    0.42105
 35 Au   -0.16030   -0.19814    0.56811
 36 Pd    0.10909    0.12444   -0.06947
 37 Au    0.26461   -0.25974    0.15787
 38 Pd    0.03922    0.04612    0.20969
 39 Pd   -0.12583    0.11830    0.09483
 40 Pd   -0.11965   -0.03393    0.67426
 41 Pd   -0.09160    0.02837    0.21461
 42 Pd   -0.07041   -0.09509    0.34804
 43 Au    0.05090   -0.04926    0.61339
 44 Pd    0.07854   -0.15206   -0.26479
 45 Pd    0.17813   -0.02500   -0.24955
 46 Pd    0.02509    0.29726   -0.61628

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283055   -0.015418   10.043030    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.089525    2.183050    9.986651    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564203    4.026746   10.817246    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805682    1.842483   10.831689    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.256612    3.641229   11.552559    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477451    1.466519   11.616654    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.999467    3.278759   12.449388    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169067    1.077859   12.471084    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691978    2.908148   13.272795    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885025    0.753827   13.291252    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371505    2.524809   14.123087    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605490    0.388925   14.125134    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071283    2.169767   14.919190    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285720    0.012141   14.890843    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797497    1.820435   15.733390    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595644    4.024995   15.755627    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487505    1.479754   16.562899    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287057    3.660552   16.596669    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190040    1.116162   17.394773    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975148    3.285848   17.389505    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896178    0.728129   18.178395    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696026    2.928706   18.182466    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572963    0.380273   18.973819    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355224    2.555760   18.950945    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893160    4.390248   10.030701    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685398    6.586844   10.035799    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.163131    8.431013   10.820946    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.364554    6.256090   10.805975    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.889232    8.090995   11.554727    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.074375    5.870860   11.532273    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.570080    7.714810   12.451888    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.785980    5.483886   12.428213    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.260192    7.368988   13.284195    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.450026    5.142149   13.284276    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.983764    7.004217   14.139038    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.162449    4.743917   14.153744    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677354    6.608379   14.909372    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.897719    4.371316   14.932106    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387215    6.234106   15.756675    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165896    8.439969   15.745189    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064107    5.859660   16.622519    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.862098    8.064536   16.576554    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.761810    5.487104   17.409284    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.569127    7.690332   17.435819    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493554    5.114965   18.167387    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.298699    7.326316   18.168911    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.976174    6.992102   18.951625    ( 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 15:18:34  -152.701844  -1.14
iter:   2 15:20:24  -227.139442  -0.78  -1.63
iter:   3 15:21:30  -144.817172  -1.45  -1.26
iter:   4 15:23:07  -136.950500  -1.91  -1.83
iter:   5 15:24:38  -135.273483  -2.49  -2.12
iter:   6 15:25:53  -135.197703  -2.69  -2.30
iter:   7 15:27:10  -134.978404c -2.78  -2.25
iter:   8 15:28:24  -134.568732  -3.49  -2.33
iter:   9 15:29:36  -134.488211  -3.54  -2.60
iter:  10 15:30:50  -134.469721c -3.59  -2.73
iter:  11 15:32:09  -134.466074c -4.30  -2.88
iter:  12 15:33:22  -134.466119c -4.61  -2.94
iter:  13 15:34:33  -134.468935c -4.74  -2.92
iter:  14 15:35:48  -134.454781c -4.22  -3.00
iter:  15 15:37:03  -134.454605c -4.75  -3.22
iter:  16 15:38:18  -134.454688c -5.28  -3.35
iter:  17 15:39:33  -134.453021c -5.11  -3.44
iter:  18 15:40:48  -134.452879c -5.29  -3.56
iter:  19 15:41:54  -134.456961c -5.31  -3.67
iter:  20 15:42:52  -134.452772c -5.98  -3.50
iter:  21 15:43:56  -134.453159c -6.23  -3.85
iter:  22 15:45:00  -134.453333c -6.18  -3.91
iter:  23 15:46:03  -134.452928c -6.45  -3.97
iter:  24 15:47:19  -134.452830c -6.62  -4.05c
iter:  25 15:48:38  -134.453092c -6.98  -4.17c
iter:  26 15:49:58  -134.452452c -6.67  -4.09c
iter:  27 15:51:18  -134.452769c -7.06  -4.16c
iter:  28 15:52:39  -134.452805c -7.04  -4.41c
iter:  29 15:54:00  -134.452633c -7.30  -4.50c
iter:  30 15:55:21  -134.452697c -7.57c -4.53c

Converged after 30 iterations.

Dipole moment: (-151.731433, 3.192512, 0.115539) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -228.392126
Potential:      +27.113694
External:        +0.000000
XC:             +71.727629
Entropy (-ST):   -2.708820
Local:           -3.547483
--------------------------
Free energy:   -135.807107
Extrapolated:  -134.452697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.44677    1.48748
  0   352     -0.42580    1.40356
  0   353     -0.41244    1.34617
  0   354     -0.38177    1.20480

  1   351     -0.38944    1.24121
  1   352     -0.37945    1.19366
  1   353     -0.36122    1.10458
  1   354     -0.34243    1.01102


Fermi level: -0.34022

No gap

Forces in eV/Ang:
  0 Pd   -0.00995   -0.02262    0.18237
  1 Au    0.13830   -0.13675   -0.07043
  2 Pd   -0.02615   -0.06174   -0.05025
  3 Pd    0.03165    0.01219   -0.01234
  4 Au   -0.07657    0.05985   -0.23249
  5 Pd   -0.02093    0.04304   -0.12217
  6 Pd   -0.18273    0.08687    0.05299
  7 Pd   -0.04978    0.17772   -0.02110
  8 Pd    0.10076   -0.09582    0.03681
  9 Pd    0.06915   -0.03372   -0.00684
 10 Pd    0.00702    0.05109   -0.03842
 11 Pd    0.01427   -0.00890    0.02801
 12 Pd   -0.03444   -0.03422    0.03878
 13 Pd   -0.05288   -0.06241    0.18801
 14 Pd    0.02806   -0.08258    0.01426
 15 Pd    0.06699    0.00766    0.02507
 16 Pd    0.08235   -0.09904   -0.04286
 17 Pd    0.14151   -0.00651    0.21704
 18 Pd    0.03591   -0.00236    0.12265
 19 Pd    0.03383   -0.08029    0.10438
 20 Pd   -0.05928    0.08078   -0.06863
 21 Pd   -0.09840    0.01322   -0.06105
 22 Pd   -0.11258    0.11788   -0.17152
 23 Pd   -0.16911   -0.07413   -0.26999
 24 Pd    0.14121   -0.11250    0.03481
 25 Pd    0.14723   -0.07673    0.08672
 26 Pd   -0.00159    0.06799    0.03261
 27 Pd   -0.05018    0.01209    0.01004
 28 Au   -0.05353    0.05697   -0.27075
 29 Au   -0.08442    0.01579   -0.18887
 30 Pd   -0.15264    0.10638    0.08994
 31 Pd   -0.23658    0.12947    0.08478
 32 Pd    0.13127   -0.12795    0.03013
 33 Au    0.17096   -0.10886   -0.00828
 34 Au   -0.03078   -0.08265   -0.18396
 35 Au    0.02891    0.01169   -0.16522
 36 Pd    0.01632    0.11538    0.12586
 37 Au   -0.01583    0.07864    0.01798
 38 Pd   -0.05090    0.08904    0.03425
 39 Pd   -0.09511    0.03050    0.05223
 40 Pd   -0.00558   -0.18522    0.23945
 41 Pd    0.11392   -0.00522   -0.00437
 42 Pd    0.00535   -0.04797    0.16571
 43 Au    0.05209    0.01239    0.26737
 44 Pd    0.04202   -0.04310   -0.08452
 45 Pd    0.03128    0.02600   -0.05669
 46 Pd    0.03745    0.19345   -0.20481

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282294   -0.021163   10.073307    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.108701    2.163636    9.975603    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.556362    4.018561   10.810820    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811981    1.845968   10.832643    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.242674    3.643804   11.507770    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473323    1.471810   11.597694    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.982731    3.285345   12.453987    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161263    1.094853   12.471113    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704304    2.892088   13.276255    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891252    0.753932   13.293140    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370017    2.522963   14.123659    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610626    0.392300   14.134045    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066224    2.159980   14.924389    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280357    0.007082   14.908274    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801752    1.808248   15.734636    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605133    4.024755   15.762553    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497699    1.470684   16.559319    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305180    3.659014   16.630801    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196611    1.119205   17.413430    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979481    3.273865   17.404940    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889265    0.736841   18.167143    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685360    2.929728   18.172923    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556526    0.397084   18.945548    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.329483    2.545064   18.906396    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.914351    4.375419   10.040918    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.706727    6.575884   10.053224    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.159911    8.439702   10.825149    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.354862    6.262783   10.804527    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.886384    8.103582   11.505796    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.063955    5.874287   11.488693    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553038    7.731378   12.461395    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761100    5.496840   12.432431    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.271789    7.361632   13.289107    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.463407    5.131508   13.284615    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.982081    7.002601   14.125372    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.162739    4.741403   14.145220    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681456    6.624617   14.923037    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.901050    4.375584   14.937370    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381908    6.245653   15.764905    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.152051    8.445947   15.753300    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.061079    5.836865   16.664430    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.873899    8.064472   16.580268    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.761060    5.479496   17.435948    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.576354    7.690840   17.479864    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.500123    5.106815   18.152065    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.305951    7.328929   18.157213    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.981143    7.021077   18.914995    ( 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 15:57:19  -141.552657  -1.75
iter:   2 15:58:37  -185.453696  -1.17  -1.82
iter:   3 15:59:53  -139.688546  -1.79  -1.42
iter:   4 16:01:11  -135.286131  -2.28  -2.02
iter:   5 16:02:29  -134.777212  -3.00  -2.46
iter:   6 16:03:47  -134.661186  -3.47  -2.65
iter:   7 16:05:06  -134.702768c -3.57  -2.77
iter:   8 16:06:23  -134.612249c -4.45  -2.65
iter:   9 16:07:40  -134.600299c -4.12  -2.96
iter:  10 16:08:58  -134.596327c -4.34  -3.12
iter:  11 16:10:10  -134.595981c -4.91  -3.28
iter:  12 16:11:13  -134.595073c -5.08  -3.36
iter:  13 16:12:17  -134.602030c -5.16  -3.29
iter:  14 16:13:17  -134.593854c -5.03  -3.29
iter:  15 16:14:16  -134.593024c -5.65  -3.43
iter:  16 16:15:19  -134.592896c -5.97  -3.58
iter:  17 16:16:22  -134.592864c -5.96  -3.60
iter:  18 16:17:25  -134.592501c -5.92  -3.78
iter:  19 16:18:27  -134.595137c -5.67  -3.82
iter:  20 16:19:25  -134.592808c -6.29  -3.70
iter:  21 16:20:28  -134.592990c -6.76  -4.09c
iter:  22 16:21:30  -134.592952c -6.98  -4.28c
iter:  23 16:22:33  -134.593140c -6.99  -4.36c
iter:  24 16:23:36  -134.593026c -7.34  -4.38c
iter:  25 16:24:54  -134.593146c -7.44c -4.50c

Converged after 25 iterations.

Dipole moment: (-151.339619, 4.309627, 0.112750) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -229.265507
Potential:      +27.700666
External:        +0.000000
XC:             +71.884157
Entropy (-ST):   -2.694618
Local:           -3.565154
--------------------------
Free energy:   -135.940455
Extrapolated:  -134.593146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.45592    1.48190
  0   352     -0.43338    1.39081
  0   353     -0.41853    1.32613
  0   354     -0.39149    1.20057

  1   351     -0.39857    1.23426
  1   352     -0.38936    1.19032
  1   353     -0.36657    1.07856
  1   354     -0.35284    1.01005


Fermi level: -0.35083

No gap

Forces in eV/Ang:
  0 Pd   -0.01337    0.01818    0.06570
  1 Au    0.08543   -0.03976   -0.03034
  2 Pd    0.00637   -0.00333    0.02627
  3 Pd   -0.02096    0.01645   -0.00561
  4 Au    0.01945    0.04253   -0.16731
  5 Pd   -0.00879    0.03248   -0.06178
  6 Pd   -0.11276    0.05297    0.03222
  7 Pd   -0.01350    0.08990    0.05515
  8 Pd   -0.01388    0.06599    0.03289
  9 Pd    0.02843   -0.03555   -0.01890
 10 Pd    0.07587    0.07993   -0.02662
 11 Pd   -0.03947   -0.07064   -0.05670
 12 Pd   -0.01129    0.06025    0.05135
 13 Pd    0.00545   -0.03222    0.11383
 14 Pd    0.00121    0.01081   -0.01235
 15 Pd    0.02582    0.00231   -0.04455
 16 Pd    0.04954   -0.06396   -0.14967
 17 Pd    0.14061    0.05346   -0.05087
 18 Pd    0.00766   -0.04508    0.09278
 19 Pd    0.04611   -0.03401    0.03764
 20 Pd   -0.05152    0.07526   -0.01423
 21 Pd   -0.10490    0.02581   -0.04872
 22 Pd   -0.09441    0.10040   -0.00805
 23 Pd   -0.10980   -0.05021   -0.00119
 24 Pd    0.05433   -0.07445   -0.00797
 25 Pd    0.06799   -0.06807    0.02314
 26 Pd    0.00855    0.01585    0.04573
 27 Pd    0.00126   -0.02135    0.06433
 28 Au   -0.05241   -0.02048   -0.13512
 29 Au   -0.04682   -0.00325   -0.11280
 30 Pd   -0.06340   -0.01132    0.16798
 31 Pd   -0.05661    0.06506    0.13112
 32 Pd    0.01164   -0.04060   -0.00611
 33 Au   -0.02236    0.00323   -0.03576
 34 Au   -0.03688   -0.05150   -0.04758
 35 Au    0.03668    0.00829   -0.03209
 36 Pd    0.00198   -0.02422    0.09942
 37 Au   -0.01239    0.03414    0.06579
 38 Pd    0.01904   -0.01824   -0.04605
 39 Pd    0.06168   -0.06884   -0.03049
 40 Pd    0.00188   -0.14432   -0.05071
 41 Pd    0.03095   -0.06638   -0.20350
 42 Pd    0.04116   -0.02370    0.05934
 43 Au    0.02444   -0.01183    0.18670
 44 Pd    0.01802    0.00728    0.01897
 45 Pd   -0.00243    0.02556    0.05606
 46 Pd    0.02047    0.13718    0.04288

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.280238   -0.022334   10.099437    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.130315    2.148449    9.965367    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551752    4.014391   10.811919    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812693    1.850827   10.833443    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.237528    3.648754   11.456481    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469544    1.478788   11.578777    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962039    3.293837   12.459684    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155205    1.112714   12.480575    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707316    2.893055   13.282005    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896884    0.750852   13.292494    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379425    2.529936   14.122613    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608612    0.385502   14.132090    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062056    2.162040   14.934329    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279515    0.001544   14.929434    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804091    1.803792   15.733076    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613490    4.024405   15.760760    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509256    1.459050   16.536596    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.333779    3.665899   16.641115    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201534    1.115474   17.436617    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988164    3.262841   17.418170    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878993    0.750936   18.158988    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666187    2.933659   18.160774    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.534505    0.420004   18.929091    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.300173    2.532446   18.882143    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.933038    4.357807   10.046930    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.727184    6.560547   10.067216    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.158332    8.445796   10.833730    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.349283    6.264998   10.812083    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.879338    8.108549   11.457826    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.052721    5.875966   11.443871    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537504    7.738294   12.489337    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744569    5.510313   12.450424    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276029    7.356786   13.290837    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.461820    5.128959   13.280155    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.976992    6.998603   14.117178    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.166641    4.739614   14.142852    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684490    6.628778   14.942450    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.903234    4.379687   14.950778    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383000    6.248031   15.763516    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.154359    8.439371   15.752994    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.058935    5.806139   16.680492    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882240    8.054939   16.553895    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766120    5.472003   17.458864    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.583358    7.688796   17.531194    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.506198    5.103099   18.146072    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.310290    7.333489   18.158292    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.986399    7.055886   18.900472    ( 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 16:26:40  -135.553839  -1.97
iter:   2 16:27:55  -144.625495  -2.06  -2.28
iter:   3 16:29:08  -135.157664  -2.51  -1.80
iter:   4 16:30:22  -134.690266  -3.10  -2.45
iter:   5 16:31:35  -134.685043  -3.83  -2.92
iter:   6 16:32:50  -134.680716c -4.26  -2.97
iter:   7 16:34:04  -134.672096c -4.43  -3.04
iter:   8 16:35:19  -134.685930c -4.52  -3.21
iter:   9 16:36:31  -134.670520c -4.68  -3.11
iter:  10 16:37:45  -134.668682c -5.10  -3.29
iter:  11 16:38:58  -134.667779c -5.32  -3.47
iter:  12 16:40:10  -134.667461c -5.28  -3.57
iter:  13 16:41:15  -134.667495c -5.64  -3.72
iter:  14 16:42:16  -134.670799c -5.60  -3.80
iter:  15 16:43:17  -134.667154c -5.96  -3.60
iter:  16 16:44:20  -134.667678c -6.15  -3.85
iter:  17 16:45:23  -134.667344c -6.45  -4.10c
iter:  18 16:46:37  -134.667481c -6.74  -4.19c
iter:  19 16:47:54  -134.667520c -7.03  -4.28c
iter:  20 16:49:13  -134.667716c -6.88  -4.33c
iter:  21 16:50:34  -134.667131c -6.83  -4.36c
iter:  22 16:51:55  -134.667562c -7.03  -4.13c
iter:  23 16:53:13  -134.667466c -7.56c -4.71c

Converged after 23 iterations.

Dipole moment: (-150.385385, 4.965100, 0.110411) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -230.437599
Potential:      +28.560497
External:        +0.000000
XC:             +72.091574
Entropy (-ST):   -2.677071
Local:           -3.543403
--------------------------
Free energy:   -136.006001
Extrapolated:  -134.667466

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.46418    1.46900
  0   352     -0.44420    1.38752
  0   353     -0.42492    1.30267
  0   354     -0.40104    1.19069

  1   351     -0.41182    1.24206
  1   352     -0.39735    1.17286
  1   353     -0.37587    1.06712
  1   354     -0.36397    1.00772


Fermi level: -0.36243

No gap

Forces in eV/Ang:
  0 Pd   -0.00697    0.01774    0.02877
  1 Au    0.01068    0.01552    0.00113
  2 Pd    0.02148    0.02131    0.05091
  3 Pd   -0.02387   -0.00174    0.02727
  4 Au    0.06607    0.00058   -0.06157
  5 Pd   -0.00701   -0.00169    0.03580
  6 Pd   -0.01940    0.03093    0.00553
  7 Pd   -0.00025    0.01095    0.05165
  8 Pd   -0.06032    0.07278    0.01040
  9 Pd   -0.01529    0.01145   -0.01617
 10 Pd    0.02975    0.04419   -0.07437
 11 Pd   -0.02866   -0.00608   -0.13660
 12 Pd    0.04456    0.01041    0.03867
 13 Pd    0.05333   -0.00900    0.04640
 14 Pd    0.00084    0.02219   -0.06259
 15 Pd    0.03789   -0.00578   -0.04108
 16 Pd    0.00924   -0.00597   -0.07374
 17 Pd   -0.01924   -0.03011   -0.06195
 18 Pd   -0.03598   -0.03702    0.02821
 19 Pd   -0.00180    0.02635    0.01925
 20 Pd   -0.00929   -0.01005    0.00335
 21 Pd   -0.00855    0.03229   -0.02711
 22 Pd   -0.06901    0.04027   -0.00857
 23 Pd   -0.05121    0.00384    0.05836
 24 Pd   -0.01815    0.00849    0.00317
 25 Pd   -0.01212   -0.03012    0.02116
 26 Pd   -0.02108   -0.01174    0.03547
 27 Pd    0.01850    0.00670    0.06235
 28 Au    0.01646   -0.07745   -0.01905
 29 Au    0.04531   -0.03004   -0.01382
 30 Pd   -0.01165   -0.01924    0.06869
 31 Pd   -0.02142    0.01116    0.04194
 32 Pd   -0.04713    0.00940   -0.02240
 33 Au   -0.01690    0.02187   -0.01715
 34 Au   -0.03461   -0.06000   -0.08207
 35 Au   -0.00618    0.04030   -0.09080
 36 Pd    0.01483   -0.08568    0.08503
 37 Au    0.00065   -0.00242    0.03890
 38 Pd    0.02247   -0.04068   -0.02177
 39 Pd    0.06833   -0.06133   -0.04039
 40 Pd    0.05488    0.03351   -0.05073
 41 Pd   -0.00339   -0.05506   -0.05326
 42 Pd    0.02421    0.05296    0.01195
 43 Au   -0.04250   -0.00642    0.07652
 44 Pd    0.02134    0.00092    0.04119
 45 Pd    0.02081   -0.01662    0.05679
 46 Pd    0.00705    0.06082    0.05104

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.278865   -0.021203   10.112644    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.138583    2.144777    9.961914    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552294    4.015212   10.817825    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810720    1.852151   10.837349    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.242898    3.649859   11.431645    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467276    1.480650   11.576893    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953642    3.300064   12.461998    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152873    1.119541   12.489258    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701757    2.900291   13.284864    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896710    0.751956   13.290705    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384813    2.536258   14.113334    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605389    0.384024   14.115732    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066204    2.162245   14.941952    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285546   -0.001191   14.941452    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805247    1.804089   15.724910    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.621263    4.023495   15.756248    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514051    1.454990   16.522217    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.339454    3.663247   16.639974    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198901    1.110575   17.447464    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990256    3.262338   17.425380    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874883    0.753537   18.156193    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.659953    2.938662   18.153540    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.519036    0.432028   18.920728    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.284193    2.528943   18.878452    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.937386    4.353403   10.050183    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.732642    6.552135   10.075328    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154744    8.446633   10.840530    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.349090    6.267447   10.821225    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.879874    8.101595   11.438613    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.054908    5.872997   11.426327    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.530863    7.739503   12.504876    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.735679    5.515892   12.459580    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272030    7.356615   13.289016    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.460498    5.130093   13.277183    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.971469    6.990483   14.103944    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.166486    4.743823   14.130507    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.687631    6.620836   14.958809    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.904501    4.380403   14.959313    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385497    6.244787   15.761714    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161707    8.431084   15.748885    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064964    5.801317   16.683222    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884820    8.046003   16.542423    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770061    5.476170   17.468733    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.580319    7.687559   17.557537    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.511049    5.101282   18.147907    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.314927    7.332592   18.164019    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.989003    7.074628   18.898806    ( 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 16:55:01  -134.760461  -2.54
iter:   2 16:56:11  -135.456945  -3.14  -2.79
iter:   3 16:57:17  -134.716882  -3.50  -2.32
iter:   4 16:58:29  -134.697164  -4.21  -2.99
iter:   5 16:59:41  -134.695797c -4.66  -3.25
iter:   6 17:00:52  -134.693961c -4.79  -3.32
iter:   7 17:02:04  -134.693680c -4.91  -3.41
iter:   8 17:03:13  -134.693251c -5.23  -3.60
iter:   9 17:04:19  -134.692476c -5.48  -3.73
iter:  10 17:05:22  -134.694098c -5.62  -3.70
iter:  11 17:06:26  -134.692832c -5.99  -3.78
iter:  12 17:07:24  -134.692684c -6.24  -4.01c
iter:  13 17:08:29  -134.692877c -6.28  -4.12c
iter:  14 17:09:34  -134.692606c -6.53  -4.21c
iter:  15 17:10:37  -134.692554c -6.79  -4.42c
iter:  16 17:11:45  -134.692959c -7.07  -4.48c
iter:  17 17:13:00  -134.692590c -7.30  -4.27c
iter:  18 17:14:16  -134.692593c -7.43c -4.56c

Converged after 18 iterations.

Dipole moment: (-150.241469, 4.923476, 0.107344) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -230.647353
Potential:      +28.675541
External:        +0.000000
XC:             +72.141798
Entropy (-ST):   -2.669702
Local:           -3.527728
--------------------------
Free energy:   -136.027444
Extrapolated:  -134.692593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.46821    1.46431
  0   352     -0.45055    1.39229
  0   353     -0.42837    1.29458
  0   354     -0.40483    1.18375

  1   351     -0.41921    1.25220
  1   352     -0.40193    1.16973
  1   353     -0.38116    1.06745
  1   354     -0.36732    0.99831


Fermi level: -0.36765

No gap

Forces in eV/Ang:
  0 Pd   -0.00949    0.01381    0.01768
  1 Au   -0.00835    0.01397    0.00362
  2 Pd    0.01753    0.00774    0.04264
  3 Pd   -0.00338   -0.02022    0.03712
  4 Au    0.03377   -0.01283   -0.02878
  5 Pd   -0.00839   -0.00011    0.03941
  6 Pd    0.02106   -0.00168   -0.00335
  7 Pd    0.00916   -0.01428    0.02350
  8 Pd   -0.04287    0.05351   -0.00931
  9 Pd   -0.02018    0.00087   -0.02145
 10 Pd    0.00315    0.00533   -0.05253
 11 Pd   -0.01761   -0.00772   -0.06274
 12 Pd    0.02903    0.00987    0.03486
 13 Pd    0.01782   -0.00213    0.01796
 14 Pd    0.01673   -0.00538   -0.01069
 15 Pd    0.01785   -0.01747   -0.00492
 16 Pd   -0.02953   -0.00444   -0.03279
 17 Pd   -0.02785   -0.02953   -0.05973
 18 Pd   -0.02515   -0.02207    0.00655
 19 Pd   -0.02143    0.02754    0.00774
 20 Pd   -0.01283    0.00077   -0.03430
 21 Pd    0.00694    0.02813   -0.04358
 22 Pd   -0.03104    0.02375   -0.00912
 23 Pd   -0.01341    0.00947    0.04284
 24 Pd   -0.01492    0.01745   -0.00737
 25 Pd   -0.01251   -0.01423    0.00402
 26 Pd   -0.00771   -0.01606    0.02355
 27 Pd    0.02005    0.00889    0.03031
 28 Au    0.00594   -0.02804    0.00537
 29 Au    0.02699   -0.00701   -0.00383
 30 Pd    0.01212   -0.02389    0.02035
 31 Pd    0.02944   -0.02560    0.00908
 32 Pd   -0.03938    0.02735   -0.01102
 33 Au   -0.01890    0.01488   -0.01231
 34 Au    0.00050   -0.00316   -0.04233
 35 Au   -0.00781    0.01046   -0.03334
 36 Pd    0.00399   -0.03322    0.03672
 37 Au   -0.01724   -0.00382    0.03619
 38 Pd    0.03134   -0.02349    0.02867
 39 Pd    0.04635   -0.03244   -0.00845
 40 Pd    0.03048    0.04921   -0.05086
 41 Pd   -0.01016    0.00493   -0.04108
 42 Pd    0.01149    0.03514    0.01035
 43 Au   -0.01889    0.00143    0.03124
 44 Pd    0.01858    0.00552    0.02195
 45 Pd    0.00112   -0.02589    0.01516
 46 Pd    0.00319    0.00295    0.05300

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.276781   -0.018935   10.122005    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.141840    2.144053    9.960407    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.554776    4.015945   10.825901    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809927    1.849662   10.844279    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.248863    3.648881   11.415518    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464939    1.481878   11.580623    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952056    3.302688   12.462847    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152955    1.121574   12.495748    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694373    2.910099   13.284787    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894319    0.751954   13.286703    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387384    2.539658   14.102036    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601695    0.381933   14.101337    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071463    2.163719   14.950466    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289578   -0.003096   14.950317    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808582    1.802408   15.720981    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.627249    4.020507   15.754315    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511975    1.451720   16.511422    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.339305    3.658143   16.632453    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194729    1.105480   17.453766    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988174    3.265332   17.430170    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870662    0.755807   18.148963    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.657482    2.944846   18.143445    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.507703    0.441342   18.914689    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.274671    2.528192   18.880757    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.938375    4.353089   10.050513    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.734467    6.546084   10.079670    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.152429    8.445191   10.846893    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.351522    6.269751   10.829077    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.880144    8.095936   11.429353    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.058509    5.871278   11.416899    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.528872    7.737266   12.514678    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.735093    5.515147   12.465239    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.265950    7.359618   13.287095    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.458416    5.131757   13.274087    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.969492    6.986842   14.091612    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.165652    4.746651   14.120320    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.689431    6.614507   14.971259    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.902095    4.380857   14.968315    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390827    6.240996   15.765974    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170482    8.423508   15.746804    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071320    5.804632   16.678674    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885293    8.043750   16.531214    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773304    5.482117   17.475696    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.577277    7.687431   17.574759    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.516018    5.101111   18.150905    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.316873    7.328684   18.167624    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.990822    7.083748   18.904351    ( 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 17:16:03  -134.826537  -2.71
iter:   2 17:17:13  -137.122686  -2.83  -2.65
iter:   3 17:18:17  -134.717613  -3.20  -2.08
iter:   4 17:19:20  -134.708638  -4.04  -3.16
iter:   5 17:20:25  -134.705315c -4.77  -3.18
iter:   6 17:21:24  -134.703441c -4.98  -3.37
iter:   7 17:22:23  -134.703400c -5.05  -3.47
iter:   8 17:23:27  -134.703631c -5.35  -3.65
iter:   9 17:24:31  -134.702912c -5.61  -3.77
iter:  10 17:25:35  -134.703483c -5.83  -3.68
iter:  11 17:26:39  -134.703300c -5.94  -3.92
iter:  12 17:27:38  -134.702824c -6.36  -4.05c
iter:  13 17:28:42  -134.703220c -6.55  -4.16c
iter:  14 17:29:46  -134.702926c -6.70  -4.18c
iter:  15 17:30:48  -134.702715c -6.63  -4.38c
iter:  16 17:31:42  -134.703022c -7.19  -4.43c
iter:  17 17:32:32  -134.702867c -7.41c -4.43c

Converged after 17 iterations.

Dipole moment: (-150.312689, 4.838846, 0.105197) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -230.525696
Potential:      +28.551811
External:        +0.000000
XC:             +72.127989
Entropy (-ST):   -2.666996
Local:           -3.523474
--------------------------
Free energy:   -136.036366
Extrapolated:  -134.702867

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.46990    1.46406
  0   352     -0.45346    1.39715
  0   353     -0.42922    1.29045
  0   354     -0.40599    1.18089

  1   351     -0.42276    1.26059
  1   352     -0.40406    1.17152
  1   353     -0.38354    1.07056
  1   354     -0.36804    0.99316


Fermi level: -0.36941

No gap

Forces in eV/Ang:
  0 Pd   -0.00944    0.00449    0.01206
  1 Au   -0.00050   -0.00896    0.00741
  2 Pd    0.00266   -0.00797    0.00713
  3 Pd   -0.00189   -0.00519    0.01374
  4 Au    0.00209   -0.01150    0.00520
  5 Pd   -0.00058   -0.00529    0.03153
  6 Pd    0.02037   -0.01617    0.00274
  7 Pd    0.00777   -0.00957    0.00783
  8 Pd   -0.01428   -0.00012    0.01629
  9 Pd   -0.01076    0.00322    0.01304
 10 Pd   -0.01223   -0.01969   -0.01357
 11 Pd   -0.00189    0.00651   -0.00639
 12 Pd    0.00190   -0.01199    0.00358
 13 Pd   -0.00705    0.00266    0.00134
 14 Pd    0.00341   -0.00280   -0.02152
 15 Pd    0.00380    0.00297   -0.00915
 16 Pd   -0.00667    0.00042    0.00556
 17 Pd   -0.02306   -0.01907   -0.02861
 18 Pd   -0.02187   -0.00304   -0.01179
 19 Pd   -0.03273    0.02181    0.00746
 20 Pd   -0.00687   -0.00716   -0.02920
 21 Pd    0.01312    0.01297   -0.02160
 22 Pd   -0.01207    0.01298   -0.01833
 23 Pd    0.00548    0.00912   -0.00696
 24 Pd    0.00764    0.00124   -0.00381
 25 Pd    0.00309    0.00101    0.00326
 26 Pd   -0.00485    0.00097   -0.00464
 27 Pd    0.00527    0.00565   -0.00475
 28 Au    0.01477   -0.00217    0.01693
 29 Au    0.00879    0.00240    0.00999
 30 Pd    0.00804   -0.00851   -0.01080
 31 Pd    0.02665   -0.02212   -0.00495
 32 Pd   -0.01026    0.01179    0.02847
 33 Au    0.00972    0.00659    0.03296
 34 Au    0.01566    0.01840   -0.01929
 35 Au   -0.01236   -0.00661   -0.00320
 36 Pd    0.01108    0.00525   -0.00209
 37 Au   -0.00399   -0.00152    0.01633
 38 Pd    0.00981   -0.00791    0.01289
 39 Pd   -0.00394   -0.00100   -0.00982
 40 Pd    0.00385    0.03624   -0.02314
 41 Pd   -0.00567    0.01065    0.01195
 42 Pd   -0.00329    0.02286    0.00557
 43 Au   -0.00358    0.01113   -0.00532
 44 Pd    0.01730   -0.00136    0.00523
 45 Pd    0.00238   -0.01822   -0.00235
 46 Pd   -0.00373   -0.01016    0.00373

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.949    32.948   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    133.660   133.660   1.2% |
Hamiltonian:                                23.012     0.110   0.0% |
 Atomic:                                     5.803     4.893   0.0% |
  XC Correction:                             0.909     0.909   0.0% |
 Calculate atomic Hamiltonians:             11.882    11.882   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 5.163     5.163   0.0% |
LCAO initialization:                       130.422     0.436   0.0% |
 LCAO eigensolver:                           7.362     0.003   0.0% |
  Calculate projections:                     0.062     0.062   0.0% |
  DenseAtomicCorrection:                     0.060     0.060   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.480     0.480   0.0% |
  Potential matrix:                          6.693     6.693   0.1% |
  Sum over cells:                            0.052     0.052   0.0% |
 LCAO to grid:                             120.701   120.701   1.1% |
 Set positions (LCAO WFS):                   1.924     0.270   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.143     1.143   0.0% |
  ST tci:                                    0.383     0.383   0.0% |
  mktci:                                     0.125     0.125   0.0% |
PWDescriptor:                                0.807     0.807   0.0% |
Redistribute:                                0.044     0.044   0.0% |
SCF-cycle:                               10366.504   603.691   5.6% |-|
 Davidson:                                8468.096  1532.917  14.3% |-----|
  Apply H:                                 831.241   815.002   7.6% |--|
   HMM T:                                   16.239    16.239   0.2% |
  Subspace diag:                          1441.409     0.038   0.0% |
   calc_h_matrix:                         1073.535   248.381   2.3% ||
    Apply H:                               825.154   806.774   7.5% |--|
     HMM T:                                 18.380    18.380   0.2% |
   diagonalize:                             24.161    24.161   0.2% |
   rotate_psi:                             343.675   343.675   3.2% ||
  calc. matrices:                         3194.986  1523.855  14.2% |-----|
   Apply H:                               1671.131  1638.319  15.3% |-----|
    HMM T:                                  32.812    32.812   0.3% |
  diagonalize:                             823.299   823.299   7.7% |--|
  rotate_psi:                              644.245   644.245   6.0% |-|
 Density:                                  793.383     0.007   0.0% |
  Atomic density matrices:                   1.651     1.651   0.0% |
  Mix:                                     299.502   299.502   2.8% ||
  Multipole moments:                         0.119     0.119   0.0% |
  Pseudo density:                          492.103   492.097   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              475.461     2.329   0.0% |
  Atomic:                                  102.241    81.923   0.8% |
   XC Correction:                           20.318    20.318   0.2% |
  Calculate atomic Hamiltonians:           250.311   250.311   2.3% ||
  Communicate:                               0.109     0.109   0.0% |
  Poisson:                                   1.181     1.181   0.0% |
  XC 3D grid:                              119.290   119.290   1.1% |
 Orthonormalize:                            25.873     0.003   0.0% |
  calc_s_matrix:                             4.668     4.668   0.0% |
  inverse-cholesky:                          0.391     0.391   0.0% |
  projections:                              13.983    13.983   0.1% |
  rotate_psi_s:                              6.829     6.829   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      54.114    54.114   0.5% |
-------------------------------------------------------------------
Total:                                             10741.515 100.0%

Memory usage: 1.30 GiB
Date: Wed Mar 22 17:32:50 2023
