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

User:   lacmarco@node030.cluster
Date:   Wed Mar 22 19:15:18 2023
Arch:   x86_64
Pid:    56590
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: -10243855.690308

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: 224.61 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Au        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Au          
                PPd            PPd                
          Au             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Au          
                PPd    Pd       Pd                
          Au                                      
                          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 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     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 Au     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 Au     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 Au     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 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     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 Au    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 Pd     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 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 19:17:49  -174.618998
iter:   2 19:18:39  -162.704286  -1.28  -1.20
iter:   3 19:19:28  -157.338130  -1.60  -1.27
iter:   4 19:20:37  -198.465236  -0.72  -1.30
iter:   5 19:21:45  -149.351937  -0.84  -1.26
iter:   6 19:22:36  -139.998762  -1.78  -1.74
iter:   7 19:23:26  -137.177435  -2.20  -1.80
iter:   8 19:24:17  -136.759051  -1.76  -1.86
iter:   9 19:25:07  -134.887094  -2.76  -1.92
iter:  10 19:25:57  -134.759317  -2.74  -2.03
iter:  11 19:26:48  -134.747204c -2.88  -2.14
iter:  12 19:27:35  -134.896192c -3.14  -2.24
iter:  13 19:28:19  -134.564703c -3.39  -2.24
iter:  14 19:29:05  -134.450681  -3.10  -2.37
iter:  15 19:29:56  -134.336392c -3.21  -2.53
iter:  16 19:31:04  -134.317751c -3.75  -2.73
iter:  17 19:32:07  -134.300790c -4.48  -2.83
iter:  18 19:32:57  -134.293420c -4.26  -2.98
iter:  19 19:33:49  -134.291286c -4.22  -3.13
iter:  20 19:34:41  -134.291683c -5.05  -3.41
iter:  21 19:35:31  -134.291009c -5.58  -3.44
iter:  22 19:36:22  -134.291084c -5.54  -3.49
iter:  23 19:37:14  -134.292815c -5.45  -3.56
iter:  24 19:38:25  -134.290755c -5.80  -3.44
iter:  25 19:39:34  -134.290661c -6.16  -3.77
iter:  26 19:40:52  -134.290556c -6.13  -3.85
iter:  27 19:42:02  -134.290325c -6.22  -3.98
iter:  28 19:42:58  -134.290469c -6.82  -4.11c
iter:  29 19:43:45  -134.290443c -6.81  -4.19c
iter:  30 19:44:29  -134.290468c -6.82  -4.17c
iter:  31 19:45:20  -134.290446c -7.20  -4.16c
iter:  32 19:46:11  -134.290476c -7.53c -4.38c

Converged after 32 iterations.

Dipole moment: (-155.701590, 1.501108, 0.170725) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -223.445944
Potential:      +25.586767
External:        +0.000000
XC:             +68.248736
Entropy (-ST):   -2.604887
Local:           -3.377592
--------------------------
Free energy:   -135.592919
Extrapolated:  -134.290476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46891    1.49693
  0   350     -0.44180    1.38819
  0   351     -0.42923    1.33356
  0   352     -0.39585    1.17799

  1   349     -0.40758    1.23416
  1   350     -0.39018    1.15041
  1   351     -0.36819    1.04159
  1   352     -0.36078    1.00454


Fermi level: -0.35987

No gap

Forces in eV/Ang:
  0 Pd   -0.06325   -0.00605    0.29711
  1 Au   -0.33627    0.08409   -0.32508
  2 Pd    0.13307   -0.03278    0.13703
  3 Au    0.62285   -0.08613   -0.46859
  4 Pd   -0.31145    0.13108   -0.21153
  5 Pd    0.06414    0.03216   -0.11635
  6 Au   -0.14979    0.38497    0.27431
  7 Pd   -0.42828   -0.06986    0.18894
  8 Pd    0.34233    0.06647    0.10066
  9 Pd    0.12964   -0.21842    0.14881
 10 Pd   -0.02728   -0.03112    0.03654
 11 Pd    0.09552    0.06536   -0.06918
 12 Pd   -0.35222    0.06569   -0.17687
 13 Pd    0.02646    0.24947   -0.29947
 14 Au    0.31549    0.04887   -0.14856
 15 Pd    0.16829   -0.00246    0.03744
 16 Pd    0.19528    0.15334    0.11136
 17 Pd   -0.02562    0.07514    0.17546
 18 Pd   -0.09817    0.11845    0.33428
 19 Au   -0.21697    0.20593    0.60774
 20 Pd    0.05647   -0.16387    0.20432
 21 Pd    0.23460    0.04870    0.06355
 22 Pd   -0.13931    0.11107   -0.35152
 23 Pd   -0.28376   -0.06707   -0.59835
 24 Pd    0.04302    0.13578    0.16715
 25 Au    0.01077   -0.02027   -0.01979
 26 Au    0.04448   -0.47580   -0.35021
 27 Pd    0.04948   -0.09979    0.16817
 28 Pd    0.03616   -0.03053   -0.09593
 29 Pd   -0.06960    0.10884   -0.17831
 30 Pd    0.03532    0.17347   -0.02795
 31 Pd   -0.05280    0.05659   -0.05430
 32 Pd   -0.04339   -0.17233    0.03320
 33 Pd    0.15442   -0.14668   -0.04296
 34 Pd   -0.02499   -0.06446   -0.12493
 35 Pd   -0.12779    0.07845    0.19116
 36 Au   -0.10950   -0.10250   -0.28479
 37 Pd   -0.08392    0.17257   -0.12152
 38 Pd    0.17722   -0.22140   -0.00798
 39 Au   -0.15994   -0.20054    0.01016
 40 Pd   -0.05534   -0.16680    0.26923
 41 Pd   -0.01921   -0.15176    0.24261
 42 Pd   -0.08536   -0.08363    0.36696
 43 Au    0.11515    0.02943    0.82341
 44 Pd    0.08466   -0.15138   -0.21179
 45 Pd    0.10217   -0.10946   -0.08446
 46 Pd    0.03449    0.27277   -0.56442

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.274561   -0.000605   10.029711    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.042445    2.207054    9.967492    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601414    4.027571   10.833089    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.855206    1.823591   10.772528    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249741    3.677516   11.617621    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492114    1.468980   11.627138    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.958686    3.336465   12.485591    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135651    1.092337   12.477054    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.724747    2.938174   13.287612    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908292    0.711039   13.292428    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380565    2.561974   14.100587    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597659    0.372977   14.090015    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.040850    2.205214   14.898633    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283532    0.024947   14.886373    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.824469    1.837091   15.720850    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604935    4.030603   15.739451    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505228    1.481098   16.566229    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278324    3.671922   16.572639    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168662    1.111168   17.407907    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.951968    3.318561   17.435254    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900975    0.716495   18.214298    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713974    2.936397   18.200221    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574175    0.377548   18.978101    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354917    2.558379   18.953418    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875560    4.410868   10.016715    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.667521    6.593908    9.998021    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.182927    8.380559   10.784365    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388241    6.219515   10.836203    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.874875    8.058646   11.629180    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.069112    5.873937   11.620942    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.567569    7.712604   12.455365    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763571    5.502272   12.452730    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276547    7.311584   13.280866    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501141    5.115504   13.273250    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971166    6.955930   14.084440    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165700    4.771576   14.116049    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.655494    6.585685   14.887841    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.862867    4.414548   14.904168    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.401015    6.207354   15.734908    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.162485    8.408085   15.736722    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.070538    5.846374   16.582016    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.869337    8.046523   16.579354    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.760315    5.488249   17.411175    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.575552    7.698200   17.456821    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.494166    5.115034   18.172687    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291103    7.317871   18.185420    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.977114    6.989653   18.956811    ( 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 19:47:44  -142.221823  -1.42
iter:   2 19:48:56  -175.467653  -1.21  -1.81
iter:   3 19:49:55  -138.466029  -1.76  -1.47
iter:   4 19:51:02  -135.241911  -2.25  -2.02
iter:   5 19:51:59  -134.893830  -2.99  -2.38
iter:   6 19:52:52  -134.810839  -3.06  -2.49
iter:   7 19:53:44  -134.813412c -3.59  -2.52
iter:   8 19:54:47  -134.684582c -3.59  -2.54
iter:   9 19:55:42  -134.658814c -4.04  -2.76
iter:  10 19:56:36  -134.651716c -4.07  -2.88
iter:  11 19:57:30  -134.646208c -4.65  -3.00
iter:  12 19:58:23  -134.644764c -4.94  -3.08
iter:  13 19:59:17  -134.647896c -4.63  -3.14
iter:  14 20:00:11  -134.646861c -4.97  -3.16
iter:  15 20:01:04  -134.644185c -4.91  -3.22
iter:  16 20:01:57  -134.643249c -5.35  -3.33
iter:  17 20:02:50  -134.642730c -5.64  -3.47
iter:  18 20:03:42  -134.642104c -5.73  -3.53
iter:  19 20:04:36  -134.642052c -5.69  -3.66
iter:  20 20:05:29  -134.642381c -5.73  -3.74
iter:  21 20:06:19  -134.641643c -6.07  -3.70
iter:  22 20:07:05  -134.641898c -6.26  -3.87
iter:  23 20:07:53  -134.641601c -6.34  -3.91
iter:  24 20:08:46  -134.641561c -6.68  -4.04c
iter:  25 20:09:39  -134.641566c -6.83  -4.11c
iter:  26 20:10:33  -134.641574c -7.09  -4.17c
iter:  27 20:11:27  -134.641539c -7.05  -4.21c
iter:  28 20:12:32  -134.641693c -6.95  -4.17c
iter:  29 20:13:33  -134.641571c -7.08  -4.26c
iter:  30 20:14:27  -134.641572c -7.46c -4.48c

Converged after 30 iterations.

Dipole moment: (-165.186622, -0.304261, 0.161489) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -236.503027
Potential:      +37.058356
External:        +0.000000
XC:             +69.432775
Entropy (-ST):   -2.599260
Local:           -3.330046
--------------------------
Free energy:   -135.941202
Extrapolated:  -134.641572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47426    1.47596
  0   350     -0.45263    1.38816
  0   351     -0.43588    1.31481
  0   352     -0.40895    1.18892

  1   349     -0.41573    1.22140
  1   350     -0.40011    1.14595
  1   351     -0.37683    1.03063
  1   352     -0.37322    1.01255


Fermi level: -0.37071

No gap

Forces in eV/Ang:
  0 Pd   -0.01322   -0.02649    0.18291
  1 Au   -0.02414   -0.00350    0.11459
  2 Pd    0.02380    0.03481    0.03575
  3 Au   -0.02158   -0.03931   -0.17314
  4 Pd   -0.04673    0.01514   -0.14070
  5 Pd    0.03698    0.02223   -0.10581
  6 Au   -0.02904   -0.14205   -0.14590
  7 Pd    0.05989    0.06342   -0.11915
  8 Pd    0.04262    0.03107   -0.05571
  9 Pd   -0.02356    0.01786   -0.15169
 10 Pd   -0.02338    0.06535    0.02880
 11 Pd    0.07196   -0.04207    0.01809
 12 Pd   -0.00020    0.03377    0.13377
 13 Pd   -0.07365   -0.06988    0.13206
 14 Au   -0.12678    0.06036    0.11060
 15 Pd    0.02300    0.08629    0.00766
 16 Pd    0.12112   -0.08802   -0.11321
 17 Pd    0.11489    0.02745    0.07575
 18 Pd    0.08177    0.01804    0.14752
 19 Au    0.01091   -0.07668    0.27784
 20 Pd   -0.04919    0.07616   -0.02122
 21 Pd   -0.05356    0.04528   -0.01835
 22 Pd   -0.11574    0.12147   -0.15275
 23 Pd   -0.14988   -0.02792   -0.26613
 24 Pd    0.02390   -0.02535    0.17382
 25 Au    0.05864   -0.02448   -0.00498
 26 Au    0.04022    0.07641   -0.16739
 27 Pd   -0.05224   -0.05248    0.06433
 28 Pd    0.01809    0.00669   -0.10129
 29 Pd   -0.04294    0.00302   -0.11387
 30 Pd   -0.04150   -0.02813   -0.02548
 31 Pd    0.04258    0.04851   -0.09762
 32 Pd   -0.02624   -0.04393   -0.02126
 33 Pd    0.03847   -0.01408    0.02337
 34 Pd   -0.04864   -0.01717   -0.00601
 35 Pd   -0.08624    0.04128    0.09147
 36 Au    0.11703    0.06794    0.15516
 37 Pd   -0.04381   -0.01345    0.18168
 38 Pd   -0.12279    0.02053    0.01622
 39 Au   -0.03165    0.07162    0.05719
 40 Pd    0.00043   -0.14195    0.10967
 41 Pd    0.09164   -0.07617   -0.12885
 42 Pd    0.05089   -0.06531    0.13379
 43 Au    0.09445   -0.07884    0.25704
 44 Pd    0.04439   -0.02461   -0.11213
 45 Pd    0.03547   -0.07520   -0.02242
 46 Pd    0.01055    0.13609   -0.24741

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.271610   -0.003826   10.057652    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.032125    2.208524    9.973583    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.607157    4.030893   10.840314    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.866599    1.817089   10.741897    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.237344    3.682206   11.596507    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497854    1.472288   11.612214    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951959    3.328512   12.474720    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133066    1.098165   12.467393    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.737355    2.943277   13.283370    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908442    0.708243   13.278079    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377232    2.568892   14.104758    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608175    0.369535   14.090579    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.032963    2.210614   14.910267    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275543    0.022376   14.895071    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.816744    1.845213   15.730417    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.611372    4.040600   15.741179    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523698    1.474268   16.555528    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291136    3.676797   16.585381    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175996    1.115913   17.432556    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.948395    3.314225   17.481190    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896505    0.721708   18.216387    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712972    2.942758   18.199502    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557583    0.394178   18.952458    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.331122    2.553630   18.909057    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879304    4.410947   10.040695    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.674593    6.590604    9.997000    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.188605    8.378837   10.757046    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383260    6.211174   10.847452    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.877789    8.058744   11.615239    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062555    5.876719   11.603696    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.563523    7.713200   12.451773    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767352    5.509186   12.440145    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272520    7.302618   13.279131    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.509070    5.110589   13.275013    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964942    6.952490   14.080950    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.152801    4.778137   14.130973    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666683    6.591311   14.899558    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855890    4.416833   14.922620    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390667    6.204803   15.736619    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.155227    8.411951   15.743612    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.069353    5.826114   16.600802    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879583    8.034261   16.569761    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.764337    5.478774   17.434954    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.589126    7.689673   17.505149    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.501227    5.108787   18.154897    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.297515    7.306667   18.180923    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.979114    7.011596   18.915388    ( 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 20:15:45  -137.361833  -1.91
iter:   2 20:16:40  -149.718047  -1.71  -2.05
iter:   3 20:17:33  -135.852775  -2.17  -1.73
iter:   4 20:18:28  -134.885909  -2.84  -2.30
iter:   5 20:19:22  -134.799251  -3.46  -2.67
iter:   6 20:20:17  -134.825933c -3.65  -2.79
iter:   7 20:21:17  -134.759467c -4.22  -2.79
iter:   8 20:22:10  -134.752491c -4.41  -3.02
iter:   9 20:23:05  -134.749361c -4.42  -3.15
iter:  10 20:24:00  -134.751773c -5.05  -3.33
iter:  11 20:25:03  -134.749126c -5.32  -3.32
iter:  12 20:26:01  -134.748904c -4.97  -3.41
iter:  13 20:26:54  -134.748938c -5.43  -3.61
iter:  14 20:27:47  -134.748523c -5.77  -3.60
iter:  15 20:28:40  -134.748119c -5.86  -3.79
iter:  16 20:29:32  -134.748162c -5.96  -3.94
iter:  17 20:30:25  -134.747773c -6.17  -4.02c
iter:  18 20:31:18  -134.747840c -6.53  -4.04c
iter:  19 20:32:12  -134.747783c -6.61  -4.22c
iter:  20 20:33:05  -134.747751c -7.02  -4.31c
iter:  21 20:33:57  -134.747746c -7.05  -4.40c
iter:  22 20:34:49  -134.747766c -7.31  -4.55c
iter:  23 20:35:42  -134.747724c -7.57c -4.64c

Converged after 23 iterations.

Dipole moment: (-165.590314, -0.250341, 0.153273) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -237.103358
Potential:      +37.401392
External:        +0.000000
XC:             +69.595826
Entropy (-ST):   -2.584949
Local:           -3.349108
--------------------------
Free energy:   -136.040198
Extrapolated:  -134.747724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48280    1.47271
  0   350     -0.45793    1.37066
  0   351     -0.44202    1.30013
  0   352     -0.41922    1.19322

  1   349     -0.42120    1.20269
  1   350     -0.41010    1.14894
  1   351     -0.38477    1.02340
  1   352     -0.38309    1.01501


Fermi level: -0.38009

No gap

Forces in eV/Ang:
  0 Pd    0.00934   -0.04097    0.02974
  1 Au    0.02204   -0.00909    0.06018
  2 Pd   -0.03564   -0.00331   -0.02917
  3 Au   -0.05862   -0.01465   -0.08477
  4 Pd    0.04999   -0.00997   -0.05042
  5 Pd   -0.02366    0.02006   -0.04359
  6 Au    0.00773   -0.05510    0.05333
  7 Pd    0.08991    0.03035    0.03992
  8 Pd   -0.10526   -0.02691   -0.02380
  9 Pd   -0.00845    0.04928   -0.08603
 10 Pd    0.04111    0.02090   -0.01821
 11 Pd   -0.05084    0.00537   -0.00683
 12 Pd    0.05246    0.01079    0.07675
 13 Pd    0.02319   -0.05483    0.10086
 14 Au   -0.06107    0.00290    0.00663
 15 Pd   -0.04502   -0.02494   -0.02822
 16 Pd   -0.01139   -0.10132   -0.19147
 17 Pd    0.10387    0.00092   -0.00125
 18 Pd    0.07215   -0.05618    0.08490
 19 Au    0.03479   -0.05571    0.19098
 20 Pd   -0.05556    0.08147   -0.04565
 21 Pd   -0.10164    0.03329   -0.04171
 22 Pd   -0.08270    0.08744   -0.08014
 23 Pd   -0.06069   -0.00045   -0.03875
 24 Pd    0.02191   -0.05178    0.05663
 25 Au    0.04344   -0.01204   -0.05957
 26 Au    0.02014    0.07584   -0.08597
 27 Pd   -0.01542    0.02432   -0.00406
 28 Pd   -0.00262    0.02331   -0.06355
 29 Pd   -0.02231   -0.02786   -0.02603
 30 Pd   -0.03564   -0.04349    0.07294
 31 Pd   -0.00779    0.01201    0.11179
 32 Pd   -0.00154    0.07617   -0.02435
 33 Pd   -0.03985    0.03703    0.03935
 34 Pd   -0.00459   -0.01844    0.00794
 35 Pd    0.04173   -0.03039   -0.03488
 36 Au    0.01398   -0.00543    0.09352
 37 Pd   -0.01405   -0.02497    0.05689
 38 Pd   -0.04199    0.10554    0.01588
 39 Au    0.03368    0.03425   -0.02528
 40 Pd   -0.00487   -0.04953   -0.00168
 41 Pd    0.06799    0.00852   -0.22996
 42 Pd    0.06191   -0.02606    0.05302
 43 Au    0.01495   -0.01954    0.13464
 44 Pd    0.03414   -0.00276    0.00917
 45 Pd    0.03521   -0.04937    0.01695
 46 Pd    0.00404    0.06913   -0.05161

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.271101   -0.011032   10.075900    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.027391    2.208780    9.980558    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605733    4.031231   10.840422    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.869943    1.811511   10.712562    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.236209    3.684095   11.578821    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497319    1.476811   11.598967    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.948765    3.322326   12.481838    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139897    1.103854   12.471959    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.730924    2.942065   13.279593    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908865    0.711681   13.262145    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381638    2.574087   14.104099    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605837    0.369854   14.088943    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.033343    2.214975   14.923510    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276297    0.016542   14.909226    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.808920    1.849223   15.733069    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609275    4.040625   15.738180    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.531239    1.458936   16.525169    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310610    3.679648   16.592044    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187958    1.110961   17.458057    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.949461    3.307079   17.533282    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887492    0.733435   18.213043    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700737    2.950529   18.193965    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.537762    0.414353   18.927070    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.310071    2.550993   18.879757    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884391    4.405130   10.059791    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.683631    6.587392    9.987734    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.194164    8.383359   10.730212    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379798    6.210409   10.853067    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.878926    8.061788   11.599707    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056049    5.875037   11.591381    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.557297    7.709240   12.460697    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766962    5.514168   12.451076    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.270282    7.308257   13.275367    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508101    5.112352   13.280845    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.961679    6.947755   14.079283    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.152544    4.777103   14.133750    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.671479    6.591330   14.913938    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.850253    4.416173   14.936168    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382947    6.216461   15.739455    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.155479    8.415876   15.742600    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.067530    5.809422   16.610779    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892984    8.029121   16.535838    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773753    5.470477   17.455909    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.597705    7.684062   17.552596    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.509820    5.104227   18.147080    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.306242    7.294033   18.180690    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.980860    7.033056   18.885718    ( 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 20:37:00  -136.128623  -2.11
iter:   2 20:37:53  -149.190930  -1.84  -2.18
iter:   3 20:38:47  -135.895359  -2.36  -1.73
iter:   4 20:39:40  -134.898745  -2.97  -2.32
iter:   5 20:40:29  -134.828626  -3.56  -2.78
iter:   6 20:41:13  -134.822679c -4.24  -2.99
iter:   7 20:42:02  -134.812363c -4.40  -3.06
iter:   8 20:42:56  -134.809681c -4.43  -3.19
iter:   9 20:43:50  -134.808493c -5.01  -3.35
iter:  10 20:44:55  -134.808464c -5.31  -3.47
iter:  11 20:46:04  -134.807807c -5.15  -3.54
iter:  12 20:47:10  -134.807744c -5.47  -3.57
iter:  13 20:48:10  -134.807165c -5.91  -3.78
iter:  14 20:49:02  -134.807023c -6.25  -3.81
iter:  15 20:49:54  -134.806875c -6.21  -3.92
iter:  16 20:50:45  -134.806801c -6.29  -3.95
iter:  17 20:51:38  -134.806669c -6.50  -4.21c
iter:  18 20:52:30  -134.806793c -6.84  -4.17c
iter:  19 20:53:22  -134.806724c -7.12  -4.34c
iter:  20 20:54:15  -134.806757c -7.02  -4.35c
iter:  21 20:55:30  -134.806789c -7.24  -4.47c
iter:  22 20:56:33  -134.806844c -7.45c -4.56c

Converged after 22 iterations.

Dipole moment: (-163.765044, 0.516816, 0.142486) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -238.581107
Potential:      +38.532987
External:        +0.000000
XC:             +69.867250
Entropy (-ST):   -2.569497
Local:           -3.341225
--------------------------
Free energy:   -136.091592
Extrapolated:  -134.806844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49491    1.47767
  0   350     -0.46379    1.34902
  0   351     -0.45035    1.28868
  0   352     -0.43071    1.19636

  1   349     -0.43188    1.20200
  1   350     -0.41818    1.13547
  1   351     -0.39374    1.01411
  1   352     -0.39163    1.00356


Fermi level: -0.39092

No gap

Forces in eV/Ang:
  0 Pd    0.01764   -0.02447   -0.01438
  1 Au    0.03667   -0.00985    0.02016
  2 Pd   -0.03943   -0.00306   -0.01519
  3 Au   -0.05059    0.00279   -0.02944
  4 Pd    0.03901   -0.00748    0.02024
  5 Pd   -0.02004    0.00419    0.02012
  6 Au    0.02729    0.01280    0.06058
  7 Pd    0.01996   -0.01841    0.07419
  8 Pd   -0.08176   -0.03374   -0.02524
  9 Pd    0.00307    0.01307   -0.03679
 10 Pd    0.03214   -0.00100   -0.05784
 11 Pd   -0.04406    0.01108   -0.09059
 12 Pd    0.05633   -0.02106    0.08425
 13 Pd    0.04837   -0.01964    0.04627
 14 Au   -0.03991   -0.01285   -0.02743
 15 Pd    0.00096   -0.06481   -0.01391
 16 Pd   -0.02490   -0.01830   -0.07528
 17 Pd    0.00895   -0.03510   -0.03158
 18 Pd   -0.01502   -0.06490    0.03034
 19 Au   -0.00502    0.03692    0.08521
 20 Pd   -0.01701    0.00637   -0.03984
 21 Pd   -0.04502    0.00935   -0.03825
 22 Pd   -0.05448    0.04546   -0.07226
 23 Pd   -0.01711   -0.01076    0.01536
 24 Pd    0.01691   -0.02779    0.01409
 25 Au   -0.00266   -0.02309   -0.00518
 26 Au    0.00997    0.01841   -0.01848
 27 Pd    0.00465    0.04328   -0.01474
 28 Pd    0.00199   -0.01060   -0.03551
 29 Pd    0.00262   -0.00227    0.02406
 30 Pd   -0.02686   -0.00052    0.06706
 31 Pd   -0.02571    0.00481    0.07958
 32 Pd    0.02840    0.07617   -0.02836
 33 Pd   -0.02846    0.01775    0.01525
 34 Pd   -0.01409   -0.00700   -0.02408
 35 Pd    0.01981    0.00845   -0.06380
 36 Au   -0.00894   -0.03302    0.06292
 37 Pd   -0.00011   -0.02042    0.06694
 38 Pd    0.03345    0.04293    0.01044
 39 Au    0.07107   -0.00924   -0.03136
 40 Pd    0.03639    0.01817   -0.04279
 41 Pd   -0.00964    0.02455   -0.09159
 42 Pd    0.01069    0.04011   -0.00055
 43 Au   -0.04590    0.03017    0.05115
 44 Pd    0.03141   -0.01049    0.04361
 45 Pd    0.03384   -0.01989    0.03099
 46 Pd    0.02954    0.04083    0.00549

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.272842   -0.017301   10.085138    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.028747    2.207856    9.986099    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600956    4.031505   10.839976    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.866916    1.808887   10.692931    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238494    3.684730   11.572204    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495529    1.479412   11.595015    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.950254    3.321614   12.490990    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143348    1.103750   12.482533    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720351    2.937928   13.274124    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909714    0.713546   13.249642    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386847    2.576738   14.096280    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601057    0.370985   14.075038    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.039480    2.214287   14.941707    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282053    0.011984   14.921180    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.799855    1.850200   15.731444    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610525    4.033108   15.735739    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.533837    1.450931   16.503750    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319846    3.676376   16.592169    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190316    1.101210   17.475272    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.947841    3.310109   17.570827    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881697    0.738335   18.207054    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690983    2.955448   18.186760    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.520562    0.430263   18.903419    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.296297    2.547555   18.863651    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889145    4.399708   10.072405    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.687187    6.582363    9.984210    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.198425    8.386047   10.713805    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378600    6.214684   10.855082    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.880210    8.061000   11.587123    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053168    5.875038   11.587660    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550843    7.708548   12.472255    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763735    5.517791   12.463094    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272965    7.318877   13.269838    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505576    5.114152   13.284974    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.957349    6.944589   14.074285    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.152458    4.779608   14.128530    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.673592    6.587422   14.929089    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.847086    4.413772   14.953418    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383988    6.225026   15.742115    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.164268    8.415997   15.739139    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.072084    5.803030   16.611586    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.897293    8.028509   16.511517    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778568    5.472038   17.467189    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.596282    7.685288   17.584740    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.518451    5.099835   18.147297    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.315166    7.285101   18.184122    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.986203    7.050051   18.868730    ( 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 20:58:19  -134.962299  -2.37
iter:   2 20:59:45  -135.248152  -3.03  -2.69
iter:   3 21:00:40  -135.040004c -3.31  -2.44
iter:   4 21:01:27  -134.836120  -3.95  -2.57
iter:   5 21:02:11  -134.834270c -4.36  -3.15
iter:   6 21:03:21  -134.832602c -4.65  -3.22
iter:   7 21:04:33  -134.830910c -4.66  -3.28
iter:   8 21:05:25  -134.830828c -5.08  -3.47
iter:   9 21:06:16  -134.830050c -5.23  -3.58
iter:  10 21:07:08  -134.829708c -5.38  -3.77
iter:  11 21:07:58  -134.829960c -5.80  -3.90
iter:  12 21:08:49  -134.829505c -6.06  -3.89
iter:  13 21:09:41  -134.829326c -6.09  -3.88
iter:  14 21:10:32  -134.829294c -6.33  -4.18c
iter:  15 21:11:33  -134.829281c -6.65  -4.26c
iter:  16 21:12:39  -134.829361c -6.71  -4.32c
iter:  17 21:13:31  -134.829437c -6.93  -4.43c
iter:  18 21:14:22  -134.829343c -7.20  -4.54c
iter:  19 21:15:14  -134.829447c -7.36  -4.35c
iter:  20 21:16:06  -134.829442c -7.64c -4.63c

Converged after 20 iterations.

Dipole moment: (-162.667305, 1.122321, 0.136352) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -239.304873
Potential:      +39.100947
External:        +0.000000
XC:             +69.984752
Entropy (-ST):   -2.560628
Local:           -3.329955
--------------------------
Free energy:   -136.109756
Extrapolated:  -134.829442

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50475    1.48659
  0   350     -0.46961    1.34158
  0   351     -0.45642    1.28208
  0   352     -0.43923    1.20118

  1   349     -0.43892    1.19969
  1   350     -0.42297    1.12204
  1   351     -0.39970    1.00631
  1   352     -0.39708    0.99322


Fermi level: -0.39844

No gap

Forces in eV/Ang:
  0 Pd    0.00512    0.00225   -0.01080
  1 Au    0.01914   -0.00795    0.01613
  2 Pd   -0.00274   -0.00229    0.01343
  3 Au   -0.00729   -0.00412    0.01021
  4 Pd    0.01344   -0.00066    0.04093
  5 Pd   -0.00983   -0.00350    0.01983
  6 Au    0.00005    0.02626    0.05936
  7 Pd   -0.01094   -0.01866    0.03561
  8 Pd   -0.02178   -0.00350   -0.00680
  9 Pd    0.00220   -0.00573   -0.00622
 10 Pd    0.01467   -0.01770   -0.04282
 11 Pd   -0.00870   -0.00282   -0.05613
 12 Pd    0.01358   -0.01140    0.02906
 13 Pd    0.01985   -0.00292    0.00052
 14 Au    0.01908   -0.01427   -0.03664
 15 Pd    0.02811   -0.03946   -0.00923
 16 Pd   -0.03429    0.02461   -0.01169
 17 Pd   -0.03109   -0.02740   -0.05402
 18 Pd   -0.04206   -0.03517   -0.01870
 19 Au   -0.05383    0.05862    0.01935
 20 Pd   -0.01921   -0.01444   -0.02229
 21 Pd    0.00242    0.01521   -0.02644
 22 Pd   -0.01186    0.00920   -0.02287
 23 Pd    0.01288   -0.02131    0.04575
 24 Pd   -0.00654    0.00682   -0.01262
 25 Au   -0.01680   -0.01408    0.03525
 26 Au    0.00366   -0.01833    0.01434
 27 Pd    0.00362    0.01866   -0.00093
 28 Pd   -0.00062   -0.02124   -0.02149
 29 Pd    0.01595    0.00737    0.02792
 30 Pd    0.00451    0.00323    0.02284
 31 Pd   -0.01040   -0.00447    0.04138
 32 Pd    0.00784    0.02907   -0.01571
 33 Pd   -0.01742    0.01171   -0.00915
 34 Pd    0.01811   -0.00262   -0.03561
 35 Pd    0.00499    0.00581   -0.03675
 36 Au   -0.00120   -0.02145    0.01373
 37 Pd    0.01145   -0.00657    0.01947
 38 Pd    0.04847   -0.01949    0.00809
 39 Au    0.02993   -0.04020   -0.01396
 40 Pd    0.01936    0.04188   -0.05271
 41 Pd   -0.02799    0.04018   -0.00025
 42 Pd    0.00247    0.05612   -0.02353
 43 Au   -0.02958    0.01149   -0.00824
 44 Pd    0.00791    0.01221    0.02576
 45 Pd   -0.00441    0.00171    0.01143
 46 Pd    0.04007   -0.00056    0.04950

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.273703   -0.017999   10.085423    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.031601    2.206655    9.989814    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599878    4.031480   10.841343    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.864465    1.808024   10.691531    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240723    3.684563   11.575708    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494193    1.479416   11.596430    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.950567    3.323147   12.497926    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143681    1.102063   12.487137    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715972    2.937003   13.272211    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909731    0.713660   13.246292    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389191    2.575417   14.090444    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599541    0.370508   14.067088    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.042473    2.212964   14.948312    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284701    0.010249   14.923998    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.799729    1.848878   15.727796    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613640    4.028006   15.734295    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.530411    1.451920   16.498700    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318179    3.672834   16.586023    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186455    1.095753   17.475507    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.941932    3.316407   17.578273    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878347    0.738062   18.203234    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689232    2.957993   18.182569    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.516643    0.433805   18.897641    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.295766    2.544670   18.866655    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889051    4.399387   10.073117    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.686029    6.580032    9.987720    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.199514    8.385559   10.713098    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378518    6.217322   10.855228    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.880312    8.058593   11.582687    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054525    5.875659   11.590138    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550260    7.708326   12.476365    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762414    5.517868   12.469194    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274136    7.323750   13.267159    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503101    5.115975   13.284683    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.958723    6.943893   14.069781    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.152931    4.780570   14.123701    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.674455    6.584950   14.933876    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.847929    4.412327   14.958889    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388745    6.224505   15.743489    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.168961    8.412117   15.737304    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.074941    5.806594   16.605674    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.895193    8.032980   16.507062    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779943    5.478465   17.465968    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.592984    7.686303   17.587787    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.520539    5.100842   18.150142    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.315805    7.283949   18.185923    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.991458    7.052361   18.872062    ( 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 21:17:22  -134.975468  -3.16
iter:   2 21:18:14  -137.067203  -2.86  -2.66
iter:   3 21:19:05  -134.843404  -3.23  -2.08
iter:   4 21:19:57  -134.837627  -4.36  -3.25
iter:   5 21:20:48  -134.836478c -5.19  -3.39
iter:   6 21:21:38  -134.836066c -5.26  -3.54
iter:   7 21:22:29  -134.835940c -5.66  -3.62
iter:   8 21:23:21  -134.835909c -5.75  -3.78
iter:   9 21:24:13  -134.836267c -6.01  -3.90
iter:  10 21:25:05  -134.835809c -6.31  -3.93
iter:  11 21:25:57  -134.835970c -6.36  -4.09c
iter:  12 21:26:49  -134.835661c -6.46  -4.13c
iter:  13 21:27:42  -134.835718c -6.89  -4.35c
iter:  14 21:28:33  -134.835610c -7.22  -4.35c
iter:  15 21:29:23  -134.835659c -7.33  -4.51c
iter:  16 21:30:15  -134.835571c -7.28  -4.51c
iter:  17 21:31:06  -134.835643c -7.62c -4.68c

Converged after 17 iterations.

Dipole moment: (-162.602709, 1.277695, 0.135293) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -239.033456
Potential:      +38.861605
External:        +0.000000
XC:             +69.951642
Entropy (-ST):   -2.561566
Local:           -3.334651
--------------------------
Free energy:   -136.116425
Extrapolated:  -134.835643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50550    1.48853
  0   350     -0.47038    1.34394
  0   351     -0.45725    1.28479
  0   352     -0.44040    1.20566

  1   349     -0.43920    1.19992
  1   350     -0.42308    1.12142
  1   351     -0.39935    1.00339
  1   352     -0.39753    0.99429


Fermi level: -0.39867

No gap

Forces in eV/Ang:
  0 Pd   -0.00137    0.00294    0.00721
  1 Au    0.00864   -0.00484    0.02788
  2 Pd    0.00288   -0.00862    0.01811
  3 Au    0.01204    0.00146    0.01581
  4 Pd   -0.00060    0.00511    0.02645
  5 Pd   -0.00606   -0.00584    0.00053
  6 Au   -0.00091    0.01151    0.02079
  7 Pd   -0.00687   -0.01129    0.00873
  8 Pd    0.00523    0.00251   -0.00530
  9 Pd    0.00138   -0.00817   -0.00502
 10 Pd   -0.00015   -0.01278   -0.01996
 11 Pd    0.00610   -0.00993   -0.02116
 12 Pd    0.00443   -0.01136    0.02227
 13 Pd    0.00295   -0.00388    0.00320
 14 Au    0.00513    0.00304   -0.01366
 15 Pd    0.02288   -0.00588   -0.00716
 16 Pd   -0.00986    0.01736   -0.00289
 17 Pd   -0.02642   -0.01274   -0.02313
 18 Pd   -0.02690   -0.00751   -0.02274
 19 Au   -0.03739    0.03252    0.00404
 20 Pd   -0.02046    0.00401   -0.02102
 21 Pd   -0.00300    0.02005   -0.02737
 22 Pd   -0.00881    0.01274   -0.00829
 23 Pd    0.00603   -0.01152    0.01051
 24 Pd   -0.00758    0.00484    0.00873
 25 Au   -0.00863   -0.00561    0.03446
 26 Au   -0.00169   -0.02272    0.00933
 27 Pd    0.00542    0.00355    0.00657
 28 Pd   -0.00114   -0.00784   -0.02226
 29 Pd    0.00747    0.00468    0.01030
 30 Pd    0.00832    0.00198    0.00549
 31 Pd    0.00124   -0.01126    0.01637
 32 Pd    0.00076    0.00204   -0.00376
 33 Pd   -0.00220    0.00489   -0.00056
 34 Pd    0.02202    0.00351   -0.02146
 35 Pd   -0.00760    0.00815   -0.00684
 36 Au    0.00874   -0.00028    0.00406
 37 Pd    0.00968   -0.00674    0.02364
 38 Pd    0.02122   -0.02571    0.00320
 39 Au   -0.00356   -0.01975   -0.01097
 40 Pd    0.00961    0.02531   -0.01947
 41 Pd   -0.01174    0.01991    0.00572
 42 Pd   -0.00273    0.02275   -0.01371
 43 Au   -0.00923    0.00408   -0.01827
 44 Pd    0.00937   -0.00289    0.00376
 45 Pd    0.00186   -0.00168    0.00167
 46 Pd    0.02176   -0.00096    0.02128

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.857    28.857   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     97.707    97.707   1.2% |
Hamiltonian:                                20.688     0.075   0.0% |
 Atomic:                                     8.710     8.072   0.1% |
  XC Correction:                             0.638     0.638   0.0% |
 Calculate atomic Hamiltonians:              7.614     7.614   0.1% |
 Communicate:                                0.092     0.092   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 4.149     4.149   0.1% |
LCAO initialization:                        84.964     0.169   0.0% |
 LCAO eigensolver:                           5.307     0.001   0.0% |
  Calculate projections:                     0.045     0.045   0.0% |
  DenseAtomicCorrection:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                 2.228     2.228   0.0% |
  Orbital Layouts:                           0.374     0.374   0.0% |
  Potential matrix:                          2.606     2.606   0.0% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              78.393    78.393   1.0% |
 Set positions (LCAO WFS):                   1.094     0.621   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.332     0.332   0.0% |
  ST tci:                                    0.111     0.111   0.0% |
  mktci:                                     0.028     0.028   0.0% |
PWDescriptor:                                0.643     0.643   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                7891.549   559.730   6.9% |--|
 Davidson:                                6307.433  1203.544  14.7% |-----|
  Apply H:                                 621.189   610.107   7.5% |--|
   HMM T:                                   11.082    11.082   0.1% |
  Subspace diag:                          1091.957     0.030   0.0% |
   calc_h_matrix:                          802.463   189.429   2.3% ||
    Apply H:                               613.033   601.615   7.4% |--|
     HMM T:                                 11.418    11.418   0.1% |
   diagonalize:                             25.680    25.680   0.3% |
   rotate_psi:                             263.784   263.784   3.2% ||
  calc. matrices:                         2375.388  1152.139  14.1% |-----|
   Apply H:                               1223.249  1201.388  14.7% |-----|
    HMM T:                                  21.861    21.861   0.3% |
  diagonalize:                             501.399   501.399   6.1% |-|
  rotate_psi:                              513.957   513.957   6.3% |--|
 Density:                                  635.202     0.006   0.0% |
  Atomic density matrices:                   5.258     5.258   0.1% |
  Mix:                                     233.667   233.667   2.9% ||
  Multipole moments:                         0.108     0.108   0.0% |
  Pseudo density:                          396.163   396.157   4.9% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              367.272     1.781   0.0% |
  Atomic:                                   77.375    60.630   0.7% |
   XC Correction:                           16.745    16.745   0.2% |
  Calculate atomic Hamiltonians:           188.772   188.772   2.3% ||
  Communicate:                               0.878     0.878   0.0% |
  Poisson:                                   1.006     1.006   0.0% |
  XC 3D grid:                               97.461    97.461   1.2% |
 Orthonormalize:                            21.911     0.002   0.0% |
  calc_s_matrix:                             3.873     3.873   0.0% |
  inverse-cholesky:                          0.287     0.287   0.0% |
  projections:                              11.886    11.886   0.1% |
  rotate_psi_s:                              5.862     5.862   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      40.040    40.040   0.5% |
-------------------------------------------------------------------
Total:                                              8164.474 100.0%

Memory usage: 1.30 GiB
Date: Wed Mar 22 21:31:22 2023
