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

User:   lacmarco@node030.cluster
Date:   Thu Mar 23 15:29:49 2023
Arch:   x86_64
Pid:    72505
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: -10381091.531122

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: 224.80 MiB
  Calculator: 693.77 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: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                PAu            PAu                
          Au             Au             Pd        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Au             
              Pd      Au     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Au                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 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 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 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 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 Au     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 Au    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 Pd     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 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:32:22  -178.330917
iter:   2 15:33:13  -165.875813  -1.30  -1.20
iter:   3 15:34:04  -158.608282  -1.52  -1.27
iter:   4 15:34:55  -175.286479  -0.69  -1.32
iter:   5 15:35:47  -147.005645  -1.13  -1.41
iter:   6 15:36:37  -140.224044  -1.97  -1.76
iter:   7 15:37:28  -140.266964  -2.05  -1.83
iter:   8 15:38:19  -138.945063  -2.52  -1.86
iter:   9 15:39:13  -138.260574  -2.51  -1.95
iter:  10 15:40:06  -138.248417  -2.84  -2.08
iter:  11 15:41:00  -137.942282c -2.97  -2.14
iter:  12 15:41:53  -137.606236  -2.94  -2.23
iter:  13 15:42:50  -137.526762  -2.86  -2.37
iter:  14 15:43:45  -137.442747c -3.49  -2.53
iter:  15 15:44:39  -137.407915c -3.91  -2.57
iter:  16 15:45:34  -137.419525c -3.73  -2.69
iter:  17 15:46:28  -137.421593c -4.22  -2.72
iter:  18 15:47:23  -137.385335c -4.18  -2.71
iter:  19 15:48:23  -137.384480c -4.30  -2.92
iter:  20 15:49:15  -137.381851c -4.59  -2.98
iter:  21 15:50:07  -137.380695c -4.60  -3.03
iter:  22 15:50:58  -137.379893c -4.92  -3.16
iter:  23 15:51:50  -137.383469c -4.82  -3.28
iter:  24 15:52:42  -137.381283c -5.29  -3.24
iter:  25 15:53:34  -137.378823c -5.57  -3.35
iter:  26 15:54:27  -137.378649c -5.22  -3.55
iter:  27 15:55:42  -137.378510c -5.58  -3.71
iter:  28 15:56:56  -137.378220c -6.33  -3.91
iter:  29 15:57:50  -137.378036c -6.24  -4.03c
iter:  30 15:58:42  -137.378039c -6.19  -4.25c
iter:  31 15:59:35  -137.377929c -7.10  -4.17c
iter:  32 16:00:28  -137.377932c -7.62c -4.41c

Converged after 32 iterations.

Dipole moment: (-157.587110, -0.557660, -0.047107) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -227.247483
Potential:      +24.841395
External:        +0.000000
XC:             +69.772550
Entropy (-ST):   -2.628466
Local:           -3.430161
--------------------------
Free energy:   -138.692165
Extrapolated:  -137.377932

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44157    1.54751
  0   358     -0.41543    1.44953
  0   359     -0.39118    1.34773
  0   360     -0.36034    1.20567

  1   357     -0.37068    1.25465
  1   358     -0.35582    1.18397
  1   359     -0.32889    1.05135
  1   360     -0.31916    1.00274


Fermi level: -0.31861

No gap

Forces in eV/Ang:
  0 Pd    0.03622    0.05891    0.44623
  1 Pd   -0.01482   -0.12157    0.41503
  2 Pd    0.11720   -0.23911   -0.12788
  3 Pd    0.04674   -0.15840    0.17240
  4 Pd    0.05266   -0.27034   -0.42038
  5 Pd   -0.02893    0.01124   -0.23332
  6 Pd   -0.21134   -0.32324   -0.19093
  7 Pd   -0.04609    0.03551   -0.03829
  8 Pd    0.15176   -0.37539   -0.19575
  9 Pd   -0.00142   -0.12941   -0.13538
 10 Pd    0.02843   -0.22609   -0.06969
 11 Pd    0.04228   -0.14138   -0.19084
 12 Pd   -0.20308   -0.28874   -0.08579
 13 Pd    0.10486   -0.05615   -0.18005
 14 Au   -0.20693   -0.13823   -0.01547
 15 Pd    0.09066    0.26627    0.13545
 16 Au    0.27536   -0.07860   -0.28472
 17 Pd    0.19395    0.10876    0.09574
 18 Pd    0.33280   -0.13507    0.20414
 19 Pd   -0.08148   -0.00496    0.45111
 20 Pd   -0.21197   -0.06785   -0.01129
 21 Pd   -0.23929    0.28501    0.09933
 22 Au   -0.15510   -0.21388    0.32235
 23 Au    0.15486    0.19541    0.27272
 24 Au   -0.08320   -0.10910   -0.24022
 25 Pd    0.03996    0.10913    0.19951
 26 Pd    0.03938    0.12436    0.11870
 27 Au    0.17709    0.03154   -0.61534
 28 Pd   -0.10538    0.22572   -0.24441
 29 Pd   -0.10097    0.16516   -0.37585
 30 Pd   -0.10587    0.45883    0.01936
 31 Au   -0.11060    0.28075   -0.16981
 32 Pd    0.17479    0.36459    0.16280
 33 Au   -0.02306   -0.16056    0.22223
 34 Pd   -0.05428    0.36738    0.11067
 35 Au   -0.00752   -0.02110    0.06533
 36 Pd    0.06034    0.29211    0.18337
 37 Au    0.03862    0.08912    0.18819
 38 Pd   -0.10599    0.19734    0.23766
 39 Pd   -0.15499   -0.07406   -0.00539
 40 Pd   -0.02361    0.12998    0.32480
 41 Pd   -0.08514   -0.40713   -0.01628
 42 Pd    0.09292    0.02229    0.34413
 43 Pd    0.19190   -0.31658    0.17298
 44 Pd   -0.03169    0.15336   -0.16165
 45 Pd    0.04599   -0.01836   -0.16540
 46 Pd   -0.00618    0.11979   -0.43929
 47 Pd   -0.09000   -0.01686   -0.43398

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284508    0.005891   10.044623    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074590    2.186488   10.041503    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599826    4.006939   10.806598    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797594    1.816364   10.836627    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286152    3.637374   11.596735    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482807    1.466887   11.615441    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952531    3.265644   12.439067    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173870    1.102874   12.454331    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705690    2.893988   13.257971    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895185    0.719941   13.264009    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386136    2.542477   14.089964    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592335    0.352303   14.077849    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055764    2.169771   14.907741    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291372   -0.005615   14.898314    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.772228    1.818381   15.734160    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597173    4.057476   15.749251    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.513236    1.457904   16.526621    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300281    3.675285   16.564667    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211759    1.085816   17.394894    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.965518    3.297471   17.419591    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874131    0.726097   18.192737    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666585    2.960028   18.203799    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.572597    0.345053   19.045488    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.398778    2.584627   19.040524    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.862938    4.386380    9.975978    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670440    6.606848   10.019951    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182417    8.440575   10.831256    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.401001    6.232648   10.757852    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860720    8.084271   11.614332    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065975    5.879569   11.601188    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553451    7.741141   12.460095    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.757791    5.524688   12.441179    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298365    7.365276   13.293826    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.483394    5.114115   13.299769    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968237    6.999114   14.108000    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.177727    4.761621   14.103466    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672478    6.625147   14.934657    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.875120    4.406202   14.935139    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372694    6.249228   15.759472    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.162980    8.420733   15.735167    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.073711    5.876052   16.587573    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.862744    8.020986   16.553465    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778144    5.498842   17.408892    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583228    7.663600   17.391777    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482530    5.145508   18.177701    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285485    7.326980   18.177327    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.177861    4.775710   18.969323    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.964665    6.960690   18.969855    ( 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 16:02:06  -144.219491  -1.32
iter:   2 16:03:19  -141.434909  -1.75  -1.85
iter:   3 16:04:24  -146.283493  -2.00  -1.98
iter:   4 16:05:17  -138.154824  -2.47  -1.80
iter:   5 16:06:10  -137.919565  -2.96  -2.39
iter:   6 16:07:03  -137.820839c -3.26  -2.49
iter:   7 16:07:56  -137.799865c -3.48  -2.61
iter:   8 16:08:49  -137.739366c -3.53  -2.65
iter:   9 16:09:42  -137.731387c -4.16  -2.88
iter:  10 16:10:52  -137.724432c -4.49  -2.98
iter:  11 16:11:53  -137.723097c -4.33  -3.10
iter:  12 16:12:48  -137.724259c -4.86  -3.25
iter:  13 16:13:43  -137.723388c -5.19  -3.31
iter:  14 16:14:38  -137.722232c -4.98  -3.39
iter:  15 16:15:33  -137.721666c -5.33  -3.60
iter:  16 16:16:29  -137.722341c -5.63  -3.74
iter:  17 16:17:36  -137.721456c -5.84  -3.64
iter:  18 16:18:30  -137.721239c -6.17  -3.83
iter:  19 16:19:25  -137.721034c -6.18  -3.99
iter:  20 16:20:19  -137.721074c -6.63  -4.07c
iter:  21 16:21:14  -137.721011c -6.80  -4.18c
iter:  22 16:22:09  -137.721051c -6.89  -4.25c
iter:  23 16:23:03  -137.721072c -7.05  -4.28c
iter:  24 16:23:58  -137.721093c -7.02  -4.24c
iter:  25 16:24:52  -137.721101c -7.30  -4.49c
iter:  26 16:25:46  -137.721158c -7.41c -4.56c

Converged after 26 iterations.

Dipole moment: (-157.044639, -0.817103, -0.043824) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -236.544144
Potential:      +32.616375
External:        +0.000000
XC:             +70.955858
Entropy (-ST):   -2.630860
Local:           -3.433816
--------------------------
Free energy:   -139.036587
Extrapolated:  -137.721158

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44216    1.51703
  0   358     -0.42290    1.44300
  0   359     -0.39274    1.31419
  0   360     -0.36736    1.19569

  1   357     -0.37604    1.23708
  1   358     -0.36212    1.17037
  1   359     -0.33774    1.05010
  1   360     -0.32979    1.01042


Fermi level: -0.32771

No gap

Forces in eV/Ang:
  0 Pd    0.02875    0.06058    0.24007
  1 Pd    0.01602   -0.12246    0.13622
  2 Pd    0.04386   -0.04132   -0.03267
  3 Pd    0.03255   -0.02668   -0.00408
  4 Pd   -0.07041   -0.00125   -0.20873
  5 Pd   -0.01368    0.03979   -0.24511
  6 Pd   -0.00157    0.03713    0.05585
  7 Pd   -0.06304    0.00970    0.04727
  8 Pd   -0.02103   -0.05235   -0.01801
  9 Pd    0.00468    0.00747    0.00399
 10 Pd    0.02529   -0.04805   -0.10515
 11 Pd   -0.04011   -0.03609   -0.03421
 12 Pd   -0.04880   -0.06030   -0.00331
 13 Pd    0.03996   -0.04824   -0.00959
 14 Au    0.01263   -0.04242    0.03448
 15 Pd   -0.01263   -0.01022    0.08007
 16 Au    0.03165   -0.09467    0.14830
 17 Pd    0.07849   -0.04017    0.00070
 18 Pd    0.05568   -0.04375    0.15320
 19 Pd    0.00482   -0.02246    0.23446
 20 Pd   -0.01129   -0.02063    0.00669
 21 Pd   -0.00676    0.00312    0.00451
 22 Au   -0.05239    0.02989   -0.03439
 23 Au   -0.04816    0.03690    0.00922
 24 Au    0.01295   -0.09805   -0.08139
 25 Pd    0.05584    0.04537    0.14260
 26 Pd    0.00631    0.04388    0.02668
 27 Au    0.03079   -0.07206   -0.14381
 28 Pd   -0.05959    0.10193   -0.20452
 29 Pd   -0.06877    0.04781   -0.15267
 30 Pd    0.05446    0.01363    0.01131
 31 Au   -0.08396    0.01078    0.04061
 32 Pd   -0.04003   -0.03836   -0.05178
 33 Au    0.02711    0.08956   -0.14055
 34 Pd   -0.02565    0.03055   -0.00942
 35 Au    0.05142    0.06066   -0.07078
 36 Pd    0.01387    0.09471    0.00739
 37 Au    0.01061    0.02808   -0.00048
 38 Pd    0.03133    0.06465   -0.02161
 39 Pd   -0.04325   -0.02492    0.01711
 40 Pd    0.01938   -0.03348   -0.06351
 41 Pd    0.07552   -0.00119    0.03763
 42 Pd    0.03119   -0.02723    0.24956
 43 Pd    0.01781    0.02145    0.18796
 44 Pd    0.00176    0.00254    0.01465
 45 Pd   -0.00739    0.02226    0.00698
 46 Pd   -0.03271    0.10712   -0.15651
 47 Pd   -0.06394   -0.00252   -0.14513

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288612    0.014269   10.081151    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076331    2.169513   10.064759    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.607058    3.998115   10.800578    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802332    1.810603   10.838819    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278308    3.632994   11.564469    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480671    1.471961   11.581621    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949034    3.265161   12.442958    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165389    1.104623   12.459551    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705474    2.881676   13.252695    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895739    0.718837   13.262384    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389695    2.533028   14.075931    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588058    0.345650   14.070656    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.046582    2.157834   14.905993    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297930   -0.012431   14.894319    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.770547    1.810999   15.738163    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597035    4.060379   15.761225    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.521436    1.445022   16.540426    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312974    3.672040   16.566249    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223815    1.078319   17.416943    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.964838    3.294629   17.455504    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.869427    0.722497   18.193384    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662012    2.964867   18.205907    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.563724    0.345389   19.046294    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.395270    2.592224   19.045922    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.863231    4.372605    9.962203    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677938    6.614139   10.040624    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183810    8.447921   10.836396    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.407559    6.224270   10.730531    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851737    8.100346   11.585336    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055931    5.888037   11.576519    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558500    7.749991   12.461791    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.745727    5.530403   12.443523    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296170    7.366252   13.289997    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.486371    5.122630   13.285942    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964231    7.008618   14.108571    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.183940    4.768759   14.095775    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675129    6.641371   14.938433    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.877030    4.411052   14.938022    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374894    6.260271   15.760527    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155234    8.416508   15.737189    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.075727    5.873962   16.584832    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.870709    8.014475   16.557843    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783435    5.495839   17.444992    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588420    7.661291   17.417618    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482252    5.148217   18.176978    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285294    7.329434   18.175601    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.173738    4.790769   18.943190    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.955387    6.960116   18.945205    ( 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 16:27:06  -139.604085  -1.93
iter:   2 16:27:59  -138.751251  -2.22  -2.14
iter:   3 16:29:11  -139.140007  -2.75  -2.31
iter:   4 16:30:04  -138.023712  -3.15  -2.17
iter:   5 16:30:57  -137.829996  -3.84  -2.53
iter:   6 16:31:50  -137.813519c -3.87  -2.91
iter:   7 16:32:44  -137.804902c -4.46  -2.98
iter:   8 16:33:37  -137.800672c -4.23  -3.10
iter:   9 16:34:29  -137.800083c -4.83  -3.27
iter:  10 16:35:22  -137.798861c -5.00  -3.36
iter:  11 16:36:27  -137.799027c -5.07  -3.55
iter:  12 16:37:26  -137.798857c -5.62  -3.63
iter:  13 16:38:21  -137.798947c -5.78  -3.63
iter:  14 16:39:14  -137.798123c -5.85  -3.73
iter:  15 16:40:08  -137.798128c -5.90  -3.96
iter:  16 16:41:01  -137.798090c -6.19  -4.09c
iter:  17 16:41:55  -137.798068c -6.66  -4.18c
iter:  18 16:42:49  -137.798097c -6.85  -4.22c
iter:  19 16:43:42  -137.798103c -6.89  -4.20c
iter:  20 16:44:36  -137.798025c -6.90  -4.32c
iter:  21 16:45:29  -137.798071c -7.37  -4.52c
iter:  22 16:46:22  -137.798065c -7.53c -4.64c

Converged after 22 iterations.

Dipole moment: (-157.049417, -0.794483, -0.040898) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -238.614460
Potential:      +34.250632
External:        +0.000000
XC:             +71.341647
Entropy (-ST):   -2.620352
Local:           -3.465709
--------------------------
Free energy:   -139.108241
Extrapolated:  -137.798065

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44613    1.50745
  0   358     -0.42793    1.43682
  0   359     -0.39804    1.30845
  0   360     -0.37182    1.18552

  1   357     -0.38102    1.22957
  1   358     -0.36681    1.16123
  1   359     -0.34476    1.05237
  1   360     -0.33572    1.00720


Fermi level: -0.33428

No gap

Forces in eV/Ang:
  0 Pd    0.03220    0.00523    0.05633
  1 Pd    0.03918   -0.05808    0.02616
  2 Pd   -0.05311    0.03596   -0.01886
  3 Pd   -0.00339    0.05576   -0.05622
  4 Pd   -0.02040    0.03790   -0.08435
  5 Pd   -0.02977    0.01359   -0.12150
  6 Pd    0.01444    0.08495    0.05292
  7 Pd   -0.00794    0.03466    0.10532
  8 Pd    0.01224    0.06273    0.03769
  9 Pd   -0.02673    0.02410    0.04309
 10 Pd   -0.05362    0.04114   -0.02081
 11 Pd    0.00075    0.03842   -0.01364
 12 Pd    0.02898    0.04191    0.06267
 13 Pd   -0.03753    0.01378    0.08383
 14 Au    0.01716    0.02163    0.02604
 15 Pd    0.01972   -0.03308   -0.04256
 16 Au    0.03798   -0.01634    0.01574
 17 Pd   -0.00798   -0.07921   -0.09201
 18 Pd   -0.03800    0.00935    0.08301
 19 Pd    0.04875   -0.02088    0.07243
 20 Pd    0.04134    0.00293    0.01789
 21 Pd    0.02742   -0.05401    0.01275
 22 Au   -0.04204    0.04651   -0.01121
 23 Au   -0.04380    0.02686   -0.01799
 24 Au    0.04043   -0.05996    0.01700
 25 Pd    0.02435   -0.00350    0.08854
 26 Pd   -0.01939   -0.01823    0.00361
 27 Au    0.00698   -0.03183   -0.08628
 28 Pd    0.01213   -0.01399   -0.09058
 29 Pd    0.01485   -0.00808   -0.07901
 30 Pd   -0.02155   -0.06784    0.04392
 31 Au   -0.05396   -0.00626    0.01434
 32 Pd   -0.02615   -0.06366   -0.08736
 33 Au   -0.01605    0.00536   -0.04926
 34 Pd   -0.00539   -0.01759   -0.05504
 35 Au   -0.01905   -0.00676   -0.08782
 36 Pd    0.01654   -0.04328    0.02463
 37 Au    0.03577   -0.02621    0.08429
 38 Pd    0.00348   -0.05834   -0.05294
 39 Pd    0.03965    0.00356    0.00767
 40 Pd    0.04920   -0.04335   -0.16836
 41 Pd    0.05663    0.03677   -0.01688
 42 Pd    0.00126   -0.02105    0.09437
 43 Pd   -0.00340    0.03608    0.11354
 44 Pd    0.02137   -0.02067    0.02959
 45 Pd   -0.02221    0.01300    0.03755
 46 Pd   -0.05273    0.06722   -0.00651
 47 Pd   -0.04004    0.01332   -0.00228

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294482    0.018033   10.103601    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081989    2.155514   10.078827    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603140    3.998249   10.795151    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803721    1.814992   10.833384    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273593    3.634502   11.539795    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475792    1.475435   11.553029    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948156    3.273732   12.449674    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161335    1.110091   12.474940    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708288    2.883200   13.254508    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892321    0.720662   13.266540    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383849    2.533769   14.068252    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587187    0.347583   14.065051    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045967    2.157398   14.913137    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295788   -0.013147   14.902831    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.770630    1.810486   15.742754    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600374    4.059029   15.760330    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.531302    1.438222   16.544453    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317407    3.661332   16.555209    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225171    1.076153   17.436517    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970483    3.290918   17.479959    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871773    0.721224   18.195884    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662312    2.961465   18.209076    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.554093    0.349964   19.047682    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.389597    2.599760   19.047412    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.868051    4.359442    9.958266    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683834    6.616811   10.060476    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181967    8.448764   10.839436    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.411964    6.217688   10.705525    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849728    8.105277   11.562277    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053996    5.890918   11.555266    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.556305    7.747399   12.468348    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.733883    5.533626   12.444774    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293427    7.361021   13.278461    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.484952    5.124657   13.276909    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.961831    7.012202   14.102289    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.183244    4.769882   14.082189    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678653    6.642973   14.944395    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.882722    4.409769   14.951731    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375169    6.257483   15.755715    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.156883    8.415076   15.738794    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.082739    5.868582   16.564119    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880043    8.014054   16.556799    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785996    5.492279   17.471564    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591137    7.662815   17.442191    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484766    5.147543   18.179390    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282639    7.331779   18.178738    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.165361    4.805386   18.930667    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.946432    6.961584   18.933750    ( 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 16:47:53  -138.434572  -2.30
iter:   2 16:48:46  -139.146511  -2.51  -2.35
iter:   3 16:49:39  -139.030669  -2.81  -2.25
iter:   4 16:50:32  -137.856407  -3.43  -2.22
iter:   5 16:51:25  -137.847162  -4.18  -3.09
iter:   6 16:52:18  -137.843347c -4.47  -3.16
iter:   7 16:53:11  -137.840711c -4.68  -3.25
iter:   8 16:54:04  -137.840178c -4.95  -3.40
iter:   9 16:54:58  -137.839476c -5.25  -3.49
iter:  10 16:55:51  -137.848439c -5.17  -3.60
iter:  11 16:56:45  -137.838901c -5.27  -3.24
iter:  12 16:57:39  -137.838841c -5.93  -3.90
iter:  13 16:58:33  -137.838779c -6.07  -3.97
iter:  14 16:59:26  -137.838737c -6.30  -4.14c
iter:  15 17:00:33  -137.838776c -6.45  -4.27c
iter:  16 17:01:40  -137.838756c -6.68  -4.32c
iter:  17 17:02:33  -137.838743c -6.89  -4.15c
iter:  18 17:03:26  -137.838756c -7.14  -4.37c
iter:  19 17:04:19  -137.838716c -7.22  -4.54c
iter:  20 17:05:17  -137.838731c -7.49c -4.70c

Converged after 20 iterations.

Dipole moment: (-157.424723, -0.927925, -0.039082) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.779812
Potential:      +36.003988
External:        +0.000000
XC:             +71.692429
Entropy (-ST):   -2.609435
Local:           -3.450619
--------------------------
Free energy:   -139.143449
Extrapolated:  -137.838731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.45285    1.50327
  0   358     -0.43527    1.43477
  0   359     -0.40742    1.31540
  0   360     -0.37829    1.17893

  1   357     -0.38784    1.22474
  1   358     -0.37366    1.15645
  1   359     -0.35148    1.04682
  1   360     -0.34105    0.99470


Fermi level: -0.34211

No gap

Forces in eV/Ang:
  0 Pd    0.02657   -0.02767   -0.01861
  1 Pd    0.02789   -0.01077   -0.00777
  2 Pd   -0.04820    0.05565   -0.01165
  3 Pd   -0.01865    0.02744   -0.01479
  4 Pd    0.00028    0.01836   -0.02504
  5 Pd   -0.01898    0.00258   -0.02074
  6 Pd    0.02061    0.04767    0.03670
  7 Pd   -0.00715    0.03083    0.09182
  8 Pd   -0.01759    0.05793    0.01157
  9 Pd   -0.00510    0.03410    0.00668
 10 Pd   -0.03460    0.03856   -0.01745
 11 Pd   -0.00173    0.03596   -0.02191
 12 Pd    0.03133    0.05511    0.07228
 13 Pd   -0.00295    0.00282    0.06887
 14 Au    0.04604    0.01320    0.01703
 15 Pd    0.02150   -0.03421   -0.01865
 16 Au   -0.01700    0.01874   -0.01124
 17 Pd   -0.00471   -0.02893   -0.04714
 18 Pd   -0.02311    0.02413    0.04783
 19 Pd    0.00709    0.00144    0.02192
 20 Pd    0.02083    0.00451    0.01850
 21 Pd    0.04496   -0.04002    0.00844
 22 Au   -0.01658    0.03378    0.01199
 23 Au   -0.02094    0.01944   -0.01778
 24 Au    0.02217   -0.01435    0.02796
 25 Pd    0.01133   -0.01637    0.00488
 26 Pd   -0.00417   -0.03096    0.00375
 27 Au   -0.00258   -0.01337   -0.04155
 28 Pd    0.00848   -0.01092   -0.00899
 29 Pd    0.03157   -0.02616   -0.04997
 30 Pd   -0.01948   -0.03659    0.05738
 31 Au   -0.02762   -0.02497    0.05077
 32 Pd   -0.03004   -0.02916   -0.04573
 33 Au   -0.02790   -0.00398   -0.05168
 34 Pd    0.01790   -0.02431   -0.06624
 35 Au   -0.01069   -0.03207   -0.07885
 36 Pd   -0.00486   -0.06340    0.03680
 37 Au    0.01914   -0.01496    0.04234
 38 Pd    0.01062   -0.04887   -0.01484
 39 Pd    0.01784   -0.00366    0.00526
 40 Pd    0.00577   -0.01789   -0.07801
 41 Pd    0.03056    0.02235   -0.03122
 42 Pd    0.00573   -0.00533    0.02015
 43 Pd   -0.00974    0.00197    0.05313
 44 Pd    0.00766   -0.01983    0.00022
 45 Pd   -0.00372    0.00186   -0.00448
 46 Pd   -0.03001    0.02154   -0.00780
 47 Pd   -0.02991    0.00821    0.01935

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301575    0.016324   10.115711    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088603    2.145905   10.087645    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595721    4.005029   10.789977    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802083    1.819203   10.830358    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270963    3.636175   11.520627    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470658    1.477894   11.533829    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949885    3.282936   12.457814    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157169    1.117332   12.495695    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706718    2.889606   13.255251    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890550    0.726206   13.268076    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377105    2.537805   14.060153    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585994    0.352384   14.057652    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048528    2.163146   14.926688    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296286   -0.014381   14.915441    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.777251    1.810632   15.747659    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605276    4.054461   15.759707    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.533973    1.436616   16.545292    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321054    3.653115   16.544706    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225232    1.077624   17.455242    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972913    3.289502   17.499341    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874267    0.720667   18.199799    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668152    2.955750   18.212199    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.546206    0.356226   19.051467    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.384336    2.607413   19.046928    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.872929    4.350131    9.958274    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689038    6.616651   10.071831    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181133    8.445690   10.842379    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.414742    6.212042   10.683694    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848464    8.108788   11.547549    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056429    5.889618   11.534545    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.552946    7.743908   12.480278    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.723062    5.532545   12.453429    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287838    7.356151   13.267284    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.480340    5.125587   13.263829    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.963151    7.012376   14.089877    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.182390    4.766117   14.063774    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679614    6.637003   14.953717    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.888117    4.408135   14.964135    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377039    6.251306   15.752899    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158315    8.412965   15.740509    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086077    5.864090   16.545634    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.889100    8.014904   16.552033    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789058    5.489850   17.490911    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.592016    7.661970   17.463883    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486622    5.145116   18.179399    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281367    7.333178   18.177975    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.157057    4.816612   18.919076    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.936690    6.963221   18.927309    ( 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 17:06:36  -138.240744  -2.38
iter:   2 17:07:28  -138.129618  -2.76  -2.46
iter:   3 17:08:21  -138.113631c -3.37  -2.60
iter:   4 17:09:39  -137.885606c -3.80  -2.52
iter:   5 17:10:38  -137.863937c -4.46  -2.95
iter:   6 17:11:32  -137.861758c -4.56  -3.22
iter:   7 17:12:44  -137.860004c -4.84  -3.34
iter:   8 17:13:38  -137.859388c -5.03  -3.45
iter:   9 17:14:31  -137.859453c -5.40  -3.58
iter:  10 17:15:25  -137.861377c -5.35  -3.69
iter:  11 17:16:19  -137.858971c -5.57  -3.45
iter:  12 17:17:12  -137.858734c -5.84  -3.70
iter:  13 17:18:06  -137.858548c -6.27  -3.94
iter:  14 17:19:00  -137.858581c -6.27  -4.01c
iter:  15 17:19:54  -137.858554c -6.18  -4.16c
iter:  16 17:20:47  -137.858475c -6.78  -4.38c
iter:  17 17:21:49  -137.858476c -6.95  -4.30c
iter:  18 17:22:41  -137.858484c -7.14  -4.33c
iter:  19 17:23:34  -137.858447c -7.26  -4.53c
iter:  20 17:24:27  -137.858482c -7.54c -4.62c

Converged after 20 iterations.

Dipole moment: (-157.599221, -0.659856, -0.036901) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -242.198557
Potential:      +37.135372
External:        +0.000000
XC:             +71.945848
Entropy (-ST):   -2.601228
Local:           -3.440531
--------------------------
Free energy:   -139.159096
Extrapolated:  -137.858482

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.45897    1.50062
  0   358     -0.44174    1.43332
  0   359     -0.41591    1.32286
  0   360     -0.38495    1.17809

  1   357     -0.39431    1.22298
  1   358     -0.37975    1.15279
  1   359     -0.35676    1.03902
  1   360     -0.34530    0.98175


Fermi level: -0.34895

No gap

Forces in eV/Ang:
  0 Pd    0.01369   -0.02764   -0.01261
  1 Pd    0.00225    0.01086    0.00204
  2 Pd   -0.01803    0.02506   -0.00919
  3 Pd   -0.01256   -0.00456    0.01036
  4 Pd    0.00927   -0.00943   -0.00213
  5 Pd    0.00361    0.00194    0.03178
  6 Pd    0.00302   -0.01810   -0.00516
  7 Pd    0.00515    0.00878    0.01048
  8 Pd   -0.02073    0.02441   -0.00976
  9 Pd   -0.00905    0.01470    0.00476
 10 Pd   -0.01297    0.01613    0.00278
 11 Pd    0.00754    0.01324   -0.00899
 12 Pd    0.03414    0.02084    0.05300
 13 Pd    0.00237    0.00137    0.05263
 14 Au    0.00783   -0.00324    0.00506
 15 Pd    0.01794   -0.00818   -0.01344
 16 Au   -0.00312    0.00589   -0.01510
 17 Pd   -0.00720    0.01453   -0.00883
 18 Pd   -0.01684    0.01795    0.01388
 19 Pd    0.00638    0.01332   -0.01014
 20 Pd    0.00200    0.00794   -0.00064
 21 Pd    0.01303   -0.00469    0.00471
 22 Au    0.00153    0.00137    0.01263
 23 Au    0.00756    0.00466   -0.01229
 24 Au   -0.00016    0.02164    0.01658
 25 Pd   -0.01248   -0.01163   -0.01356
 26 Pd   -0.00009   -0.01972    0.00938
 27 Au    0.00724   -0.00086   -0.00718
 28 Pd    0.01446   -0.01682    0.02779
 29 Pd    0.01544   -0.02367   -0.02733
 30 Pd   -0.01068    0.00259    0.01494
 31 Au    0.01477    0.00081    0.00414
 32 Pd   -0.00158   -0.00488   -0.00295
 33 Au   -0.00626   -0.00103   -0.01387
 34 Pd   -0.01252   -0.00041   -0.03187
 35 Au   -0.01528   -0.00281   -0.03422
 36 Pd    0.00649   -0.03172    0.03298
 37 Au   -0.00909   -0.01454    0.03184
 38 Pd    0.00520   -0.03291   -0.01607
 39 Pd    0.01792    0.00992   -0.01424
 40 Pd   -0.00667    0.01017   -0.01122
 41 Pd   -0.01192   -0.00457   -0.01013
 42 Pd   -0.00882   -0.00281   -0.02056
 43 Pd   -0.01350    0.00223   -0.00109
 44 Pd   -0.00587   -0.00434   -0.01734
 45 Pd    0.00002    0.00404   -0.02692
 46 Pd   -0.00262   -0.01095   -0.00246
 47 Pd   -0.00520    0.00571    0.00362

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304253    0.013165   10.116940    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089835    2.145310   10.089632    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592764    4.008695   10.788078    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800553    1.819212   10.831021    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271354    3.635377   11.516903    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470333    1.478641   11.533812    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950481    3.282314   12.458579    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156979    1.119362   12.499888    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704030    2.893197   13.254228    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889202    0.728696   13.268990    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374732    2.540091   14.058991    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586565    0.354462   14.055538    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052735    2.166126   14.934710    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296676   -0.014538   14.923360    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.779045    1.810139   15.749071    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607967    4.052809   15.758271    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.534199    1.436620   16.544361    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320959    3.653430   16.542142    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223372    1.079741   17.460036    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974145    3.290738   17.501713    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874882    0.721458   18.200261    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670420    2.954370   18.213179    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.545093    0.357405   19.053188    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.384251    2.609105   19.045397    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.873670    4.350957    9.959911    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688502    6.615460   10.072513    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180987    8.443150   10.843963    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.416088    6.210843   10.679374    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849795    8.107628   11.547870    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058258    5.886866   11.527947    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551482    7.743642   12.483608    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.722994    5.532550   12.455138    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286735    7.354609   13.265108    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.479149    5.126017   13.259862    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.961671    7.012432   14.084455    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.180658    4.765626   14.056983    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.680620    6.632867   14.958804    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.887830    4.406265   14.969616    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378027    6.246806   15.750381    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160539    8.413797   15.739124    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.085937    5.864471   16.541301    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.889275    8.014583   16.550413    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788512    5.489035   17.492196    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.590589    7.662372   17.467515    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486222    5.144266   18.177522    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281109    7.333969   18.174867    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.155461    4.817338   18.916702    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.934523    6.964119   18.926306    ( 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 17:25:45  -137.901548  -3.40
iter:   2 17:26:38  -138.345755  -3.53  -2.94
iter:   3 17:27:36  -137.880313  -3.79  -2.40
iter:   4 17:28:29  -137.863368  -4.82  -3.10
iter:   5 17:29:22  -137.862336c -5.51  -3.57
iter:   6 17:30:15  -137.862263c -5.60  -3.69
iter:   7 17:31:07  -137.861790c -5.67  -3.81
iter:   8 17:31:59  -137.861806c -6.11  -3.97
iter:   9 17:32:53  -137.861911c -6.25  -4.06c
iter:  10 17:33:45  -137.861784c -6.49  -3.94
iter:  11 17:34:39  -137.861669c -6.79  -4.24c
iter:  12 17:35:31  -137.861728c -7.00  -4.35c
iter:  13 17:36:24  -137.861632c -7.22  -4.44c
iter:  14 17:37:16  -137.861668c -7.31  -4.60c
iter:  15 17:38:09  -137.861635c -7.41c -4.74c

Converged after 15 iterations.

Dipole moment: (-157.522976, -0.438255, -0.037111) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -242.388402
Potential:      +37.292307
External:        +0.000000
XC:             +71.975280
Entropy (-ST):   -2.600456
Local:           -3.440592
--------------------------
Free energy:   -139.161863
Extrapolated:  -137.861635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.46073    1.50098
  0   358     -0.44364    1.43428
  0   359     -0.41843    1.32668
  0   360     -0.38664    1.17824

  1   357     -0.39627    1.22442
  1   358     -0.38127    1.15212
  1   359     -0.35784    1.03613
  1   360     -0.34680    0.98094


Fermi level: -0.35061

No gap

Forces in eV/Ang:
  0 Pd    0.00575   -0.01716    0.00419
  1 Pd   -0.00035    0.00605   -0.00146
  2 Pd   -0.00056    0.00395   -0.00951
  3 Pd   -0.00177   -0.00842    0.00603
  4 Pd   -0.00255   -0.00860   -0.00407
  5 Pd    0.00687    0.00247    0.02731
  6 Pd    0.00082   -0.01059    0.00544
  7 Pd   -0.00203   -0.00758    0.01691
  8 Pd   -0.01289    0.01066    0.00006
  9 Pd   -0.00546    0.00204    0.00865
 10 Pd    0.00731   -0.00074    0.00988
 11 Pd    0.00314   -0.00133    0.00883
 12 Pd   -0.00081    0.00556    0.02119
 13 Pd    0.01223   -0.00103    0.01557
 14 Au    0.01575   -0.00644   -0.00003
 15 Pd    0.00255   -0.00839   -0.01082
 16 Au   -0.00727    0.00134   -0.00427
 17 Pd    0.00129    0.01518   -0.00385
 18 Pd   -0.00215    0.01040    0.00925
 19 Pd    0.00010    0.01013   -0.00130
 20 Pd   -0.00501    0.00610   -0.00029
 21 Pd    0.00456    0.00346    0.00488
 22 Au    0.00632   -0.00550    0.00535
 23 Au    0.01051   -0.00090   -0.00173
 24 Au   -0.00743    0.01648   -0.00363
 25 Pd   -0.00629   -0.00438   -0.01047
 26 Pd    0.00300   -0.01102    0.00718
 27 Au    0.00251   -0.00269   -0.00136
 28 Pd    0.00602   -0.00649    0.02464
 29 Pd    0.00841   -0.01482   -0.01990
 30 Pd    0.00734    0.00998    0.01127
 31 Au    0.00729    0.00216    0.01700
 32 Pd   -0.00925    0.01087    0.00808
 33 Au   -0.00388    0.00516   -0.00659
 34 Pd    0.00056   -0.00303   -0.00752
 35 Au    0.00528   -0.00618   -0.00771
 36 Pd   -0.00243   -0.00706    0.01162
 37 Au   -0.01224    0.00539   -0.00351
 38 Pd    0.00536   -0.00445   -0.01099
 39 Pd    0.00159    0.00384   -0.01055
 40 Pd   -0.01118    0.01229    0.00039
 41 Pd   -0.01066   -0.00692   -0.00706
 42 Pd   -0.00664    0.00076   -0.01350
 43 Pd   -0.00863   -0.00249   -0.00565
 44 Pd   -0.00674    0.00444   -0.01049
 45 Pd   -0.00078    0.00163   -0.02588
 46 Pd    0.00397   -0.00737   -0.00208
 47 Pd   -0.00160    0.00129   -0.00256

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    29.516    29.516   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     94.882    94.882   1.2% |
Hamiltonian:                                15.682     0.082   0.0% |
 Atomic:                                     2.628     1.749   0.0% |
  XC Correction:                             0.879     0.879   0.0% |
 Calculate atomic Hamiltonians:              8.224     8.224   0.1% |
 Communicate:                                0.060     0.060   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.040     0.040   0.0% |
 XC 3D grid:                                 4.646     4.646   0.1% |
LCAO initialization:                        89.732     0.290   0.0% |
 LCAO eigensolver:                           5.609     0.003   0.0% |
  Calculate projections:                     0.031     0.031   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.028     0.028   0.0% |
  Orbital Layouts:                           0.385     0.385   0.0% |
  Potential matrix:                          5.090     5.090   0.1% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                              82.697    82.697   1.1% |
 Set positions (LCAO WFS):                   1.136     0.248   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.616     0.616   0.0% |
  ST tci:                                    0.216     0.216   0.0% |
  mktci:                                     0.054     0.054   0.0% |
PWDescriptor:                                0.637     0.637   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                                7445.596   370.339   4.8% |-|
 Davidson:                                6150.272  1201.895  15.6% |-----|
  Apply H:                                 617.574   606.396   7.9% |--|
   HMM T:                                   11.179    11.179   0.1% |
  Subspace diag:                          1083.914     0.029   0.0% |
   calc_h_matrix:                          799.620   187.697   2.4% ||
    Apply H:                               611.923   600.319   7.8% |--|
     HMM T:                                 11.604    11.604   0.2% |
   diagonalize:                             26.555    26.555   0.3% |
   rotate_psi:                             257.710   257.710   3.3% ||
  calc. matrices:                         2344.705  1137.267  14.7% |-----|
   Apply H:                               1207.439  1185.258  15.4% |-----|
    HMM T:                                  22.181    22.181   0.3% |
  diagonalize:                             433.470   433.470   5.6% |-|
  rotate_psi:                              468.714   468.714   6.1% |-|
 Density:                                  569.910     0.005   0.0% |
  Atomic density matrices:                   4.395     4.395   0.1% |
  Mix:                                     217.415   217.415   2.8% ||
  Multipole moments:                         0.090     0.090   0.0% |
  Pseudo density:                          348.005   348.000   4.5% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              330.813     1.716   0.0% |
  Atomic:                                   61.250    40.919   0.5% |
   XC Correction:                           20.331    20.331   0.3% |
  Calculate atomic Hamiltonians:           174.520   174.520   2.3% ||
  Communicate:                               0.520     0.520   0.0% |
  Poisson:                                   0.948     0.948   0.0% |
  XC 3D grid:                               91.859    91.859   1.2% |
 Orthonormalize:                            24.261     0.002   0.0% |
  calc_s_matrix:                             3.989     3.989   0.1% |
  inverse-cholesky:                          0.993     0.993   0.0% |
  projections:                              13.740    13.740   0.2% |
  rotate_psi_s:                              5.538     5.538   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      39.543    39.543   0.5% |
-------------------------------------------------------------------
Total:                                              7715.621 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 17:38:25 2023
