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

User:   lacmarco@node420.cluster
Date:   Wed Mar 22 21:36:29 2023
Arch:   x86_64
Pid:    32222
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

Spin-paired calculation

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

Symmetries present (total): 1

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 223.98 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Au        
                   Pd             Pd              
             Au     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Au          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Pd                
          Au                                      
                          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 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 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 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 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     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 Au     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 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:40:51  -177.598582
iter:   2 21:42:43  -169.223032  -1.29  -1.20
iter:   3 21:44:36  -177.459932  -1.51  -1.25
iter:   4 21:46:23  -159.680080  -1.47  -1.23
iter:   5 21:48:19  -150.014301  -0.62  -1.32
iter:   6 21:49:58  -144.974623  -1.53  -1.67
iter:   7 21:51:58  -140.562522  -2.08  -1.80
iter:   8 21:53:36  -138.418442  -1.88  -1.84
iter:   9 21:55:36  -139.565328  -2.39  -1.97
iter:  10 21:57:19  -137.934634  -2.52  -1.98
iter:  11 21:59:11  -137.688766  -2.71  -2.14
iter:  12 22:00:52  -137.523071  -3.17  -2.27
iter:  13 22:02:27  -137.778860c -3.19  -2.31
iter:  14 22:04:13  -137.371550  -3.17  -2.29
iter:  15 22:05:53  -137.235542  -3.35  -2.48
iter:  16 22:07:40  -137.215794c -3.85  -2.79
iter:  17 22:09:47  -137.214305c -3.93  -2.98
iter:  18 22:11:45  -137.209822c -4.39  -3.09
iter:  19 22:13:14  -137.207514c -4.97  -3.22
iter:  20 22:14:55  -137.208934c -5.07  -3.28
iter:  21 22:16:37  -137.205634c -5.39  -3.32
iter:  22 22:17:59  -137.207753c -5.64  -3.47
iter:  23 22:19:19  -137.205273c -5.54  -3.46
iter:  24 22:20:40  -137.204861c -5.88  -3.75
iter:  25 22:22:02  -137.205112c -6.29  -3.91
iter:  26 22:23:23  -137.204901c -6.53  -3.97
iter:  27 22:24:44  -137.205376c -6.60  -4.05c
iter:  28 22:26:05  -137.205007c -6.87  -4.05c
iter:  29 22:27:46  -137.205225c -6.95  -4.14c
iter:  30 22:29:23  -137.205286c -7.18  -4.16c
iter:  31 22:30:59  -137.205081c -7.36  -4.20c
iter:  32 22:32:33  -137.205159c -7.49c -4.28c

Converged after 32 iterations.

Dipole moment: (-156.245968, 0.850868, -0.045917) |e|*Ang

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

Kinetic:       -226.665836
Potential:      +28.981050
External:        +0.000000
XC:             +64.962546
Entropy (-ST):   -2.515104
Local:           -3.225367
--------------------------
Free energy:   -138.462711
Extrapolated:  -137.205159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38316    1.56404
  0   355     -0.36999    1.51749
  0   356     -0.35014    1.44114
  0   357     -0.32563    1.33734

  1   354     -0.31969    1.31077
  1   355     -0.30085    1.22338
  1   356     -0.27922    1.11848
  1   357     -0.26491    1.04746


Fermi level: -0.25541

No gap

Forces in eV/Ang:
  0 Pd    0.02664    0.07675    0.39691
  1 Pd   -0.06506   -0.05863    0.45906
  2 Pd   -0.02640    0.03049    0.09485
  3 Au    0.08466   -0.07276   -0.35579
  4 Pd    0.00927   -0.14046   -0.23984
  5 Pd    0.11754    0.00071   -0.16759
  6 Pd   -0.15250    0.20900   -0.09098
  7 Pd   -0.18889    0.19114   -0.30173
  8 Pd    0.12616    0.03144    0.19040
  9 Pd    0.26517    0.00853   -0.08471
 10 Pd   -0.18068    0.02310    0.00764
 11 Pd   -0.04237    0.17161    0.02150
 12 Au   -0.00490    0.32615   -0.36412
 13 Pd   -0.27426    0.11544   -0.37078
 14 Pd    0.21577    0.08396   -0.17287
 15 Pd    0.06299   -0.05505   -0.14463
 16 Pd   -0.05700    0.03924   -0.12200
 17 Pd   -0.22559   -0.04745   -0.06753
 18 Au   -0.05402    0.13607    0.94098
 19 Pd    0.19087   -0.05105    0.32746
 20 Pd    0.17075   -0.07953    0.09322
 21 Au   -0.08270    0.07461    0.34323
 22 Pd   -0.15888    0.00751   -0.34834
 23 Pd   -0.08064    0.07611   -0.27830
 24 Pd    0.05311    0.06043    0.45040
 25 Pd   -0.05870   -0.05784    0.45767
 26 Pd    0.02085    0.10137   -0.03637
 27 Au   -0.00734   -0.16508   -0.53069
 28 Pd    0.03974   -0.10144   -0.22979
 29 Pd    0.24544   -0.09490   -0.30988
 30 Pd   -0.32643    0.22178   -0.17980
 31 Pd   -0.11760    0.01259   -0.19307
 32 Au    0.06022   -0.01428    0.00385
 33 Pd   -0.04213   -0.36128    0.07939
 34 Pd    0.18575   -0.02694   -0.19334
 35 Pd   -0.03932   -0.09416   -0.08057
 36 Au   -0.09573   -0.10044   -0.29026
 37 Pd    0.10204   -0.08251   -0.23281
 38 Pd   -0.11101   -0.27330   -0.01816
 39 Au    0.22717   -0.00813    0.07075
 40 Au    0.22608   -0.12518   -0.01494
 41 Pd    0.09050    0.13926    0.15734
 42 Pd    0.05187   -0.09106    0.36492
 43 Au   -0.06315   -0.12477    0.82447
 44 Pd   -0.04456   -0.05364   -0.05228
 45 Pd   -0.00578    0.00229    0.19382
 46 Au   -0.11447   -0.06296    0.23157
 47 Pd    0.05153    0.19898   -0.25233

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283550    0.007675   10.039691    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069566    2.192782   10.045906    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585466    4.033898   10.828871    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801387    1.824928   10.783808    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281813    3.650363   11.614790    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497453    1.465834   11.622014    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958415    3.318867   12.449062    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159590    1.118436   12.427986    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703129    2.934671   13.296587    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.921845    0.733734   13.269076    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365225    2.567396   14.097697    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583869    0.383602   14.099083    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.075582    2.231260   14.879908    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.253460    0.011544   14.879241    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.814498    1.840600   15.718419    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594406    4.025344   15.721243    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480000    1.469687   16.542893    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.258327    3.659664   16.548340    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.173077    1.112929   17.468577    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992752    3.292862   17.407225    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912403    0.724928   18.203189    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.682244    2.938987   18.228190    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572218    0.367192   18.978419    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375229    2.572697   18.985423    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876569    4.403333   10.045040    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660574    6.590151   10.045767    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180564    8.438277   10.815749    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.382559    6.212987   10.766318    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875232    8.051554   11.615794    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.100616    5.853563   11.607785    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.531394    7.717435   12.440180    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757091    5.497871   12.438853    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.286908    7.327388   13.277932    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481487    5.094044   13.285486    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.992241    6.959681   14.077599    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174547    4.754315   14.088876    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.656872    6.585891   14.887293    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.881462    4.389039   14.893039    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372192    6.202165   15.733890    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.201196    8.427327   15.742781    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.098680    5.850535   16.553599    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880308    8.075624   16.570827    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.774038    5.487507   17.410972    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.557722    7.682780   17.456926    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481243    5.124808   18.188638    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280308    7.329045   18.213248    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.167032    4.757435   19.036410    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.978818    6.982274   18.988020    ( 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 22:34:44  -148.374950  -1.36
iter:   2 22:36:04  -194.104311  -1.06  -1.75
iter:   3 22:37:24  -143.607662  -1.70  -1.39
iter:   4 22:38:45  -138.483863  -2.14  -1.95
iter:   5 22:40:05  -137.845200  -2.79  -2.31
iter:   6 22:41:25  -137.685049  -2.85  -2.47
iter:   7 22:42:45  -137.680311c -3.64  -2.60
iter:   8 22:44:05  -137.605444c -4.00  -2.61
iter:   9 22:45:29  -137.585926c -3.79  -2.77
iter:  10 22:46:56  -137.576813c -4.11  -2.89
iter:  11 22:48:17  -137.572493c -4.76  -3.02
iter:  12 22:49:37  -137.568829c -4.67  -3.09
iter:  13 22:50:57  -137.570166c -4.72  -3.22
iter:  14 22:52:18  -137.572293c -4.88  -3.35
iter:  15 22:53:38  -137.568876c -5.35  -3.17
iter:  16 22:54:59  -137.567806c -5.63  -3.50
iter:  17 22:56:20  -137.567187c -5.47  -3.51
iter:  18 22:57:40  -137.567075c -5.64  -3.60
iter:  19 22:59:00  -137.567118c -5.95  -3.77
iter:  20 23:00:19  -137.566692c -6.33  -3.91
iter:  21 23:01:39  -137.567896c -6.05  -3.82
iter:  22 23:02:59  -137.567061c -6.51  -3.93
iter:  23 23:04:19  -137.566970c -6.72  -4.14c
iter:  24 23:05:48  -137.567110c -6.95  -4.23c
iter:  25 23:07:18  -137.567150c -7.25  -4.27c
iter:  26 23:08:40  -137.566887c -7.29  -4.31c
iter:  27 23:10:00  -137.567220c -7.29  -4.37c
iter:  28 23:11:19  -137.567001c -7.29  -4.40c
iter:  29 23:12:38  -137.567025c -7.52c -4.62c

Converged after 29 iterations.

Dipole moment: (-160.041684, 0.048171, -0.052912) |e|*Ang

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

Kinetic:       -236.023723
Potential:      +36.910379
External:        +0.000000
XC:             +66.023946
Entropy (-ST):   -2.511621
Local:           -3.221816
--------------------------
Free energy:   -138.822835
Extrapolated:  -137.567025

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38966    1.55150
  0   355     -0.37965    1.51572
  0   356     -0.35715    1.42844
  0   357     -0.32679    1.29696

  1   354     -0.32975    1.31040
  1   355     -0.30724    1.20548
  1   356     -0.28611    1.10245
  1   357     -0.27571    1.05075


Fermi level: -0.26555

No gap

Forces in eV/Ang:
  0 Pd    0.01416    0.00003    0.14993
  1 Pd   -0.00052    0.00034    0.18627
  2 Pd    0.00617   -0.05582    0.05702
  3 Au    0.11649   -0.02521   -0.15037
  4 Pd   -0.07250    0.05208   -0.17877
  5 Pd   -0.08861    0.08343   -0.13177
  6 Pd    0.03906    0.02445   -0.06456
  7 Pd   -0.00888    0.02702    0.03538
  8 Pd   -0.04550   -0.02798   -0.12830
  9 Pd    0.06708    0.05377   -0.11535
 10 Pd   -0.02247   -0.02282   -0.06279
 11 Pd   -0.04610    0.01709   -0.04609
 12 Au   -0.03225   -0.14136    0.11948
 13 Pd    0.02067    0.04090    0.09220
 14 Pd    0.00170    0.08229    0.02662
 15 Pd   -0.08910   -0.00219    0.09580
 16 Pd    0.06016   -0.05529   -0.03380
 17 Pd    0.06487   -0.05766   -0.01774
 18 Au    0.10571   -0.03010    0.27952
 19 Pd    0.02693   -0.07906    0.13078
 20 Pd    0.02114    0.03036    0.03275
 21 Au   -0.04921    0.05555    0.18855
 22 Pd   -0.07818    0.09208   -0.10685
 23 Pd   -0.14137    0.08755   -0.07807
 24 Pd    0.04175   -0.01597    0.16155
 25 Pd   -0.03391   -0.02767    0.18740
 26 Pd    0.02380   -0.03929    0.00826
 27 Au    0.09270   -0.07960   -0.15799
 28 Pd   -0.06042    0.04116   -0.19245
 29 Pd   -0.06655    0.05283   -0.21416
 30 Pd   -0.02381   -0.01507   -0.02983
 31 Pd    0.00940   -0.03019   -0.00207
 32 Au   -0.07451   -0.04821   -0.12691
 33 Pd    0.04640   -0.00144   -0.15347
 34 Pd    0.02900   -0.00491   -0.10101
 35 Pd   -0.04855    0.09025   -0.10415
 36 Au    0.02996    0.04439    0.09518
 37 Pd    0.06718   -0.00642   -0.03714
 38 Pd   -0.06232    0.07390    0.02549
 39 Au   -0.15395    0.13852    0.05893
 40 Au    0.06351   -0.14246   -0.03401
 41 Pd    0.16208   -0.03830   -0.10062
 42 Pd    0.07901   -0.04123    0.13384
 43 Au    0.05984   -0.06391    0.28152
 44 Pd   -0.01524   -0.04380    0.00453
 45 Pd    0.02195   -0.04739    0.05405
 46 Au   -0.04652   -0.00661    0.07101
 47 Pd   -0.00462    0.05731   -0.10363

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285910    0.009340   10.067169    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068092    2.191555   10.079306    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585671    4.027527   10.838107    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.817893    1.820177   10.757165    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272882    3.653882   11.587080    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488837    1.476358   11.601788    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960034    3.326471   12.438960    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154381    1.125978   12.425910    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700130    2.931827   13.284549    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.936035    0.740692   13.252713    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.358483    2.565021   14.089954    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577146    0.389470   14.093744    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.071413    2.220515   14.887074    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.250126    0.019195   14.882827    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.819384    1.852783   15.718029    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584546    4.023877   15.730179    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486343    1.463573   16.535995    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.261614    3.651374   16.544644    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.185223    1.112084   17.524156    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000277    3.281799   17.430787    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918762    0.727031   18.209332    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.674255    2.947599   18.259369    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558931    0.378953   18.957419    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355676    2.585371   18.969565    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882978    4.402630   10.075139    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655033    6.585413   10.079279    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184014    8.435522   10.816002    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.394076    6.199386   10.734930    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868483    8.054542   11.586579    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.097547    5.858162   11.574101    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.521328    7.720338   12.432530    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755730    5.494341   12.434413    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.278826    7.321007   13.262030    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486419    5.086041   13.267874    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.999914    6.958479   14.060691    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167581    4.763645   14.074013    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.658573    6.589307   14.892998    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.892133    4.386443   14.883321    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.361939    6.205556   15.736708    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.186723    8.444598   15.751736    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.111574    5.829881   16.548992    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.902683    8.073815   16.561560    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785113    5.480342   17.435730    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.563892    7.672029   17.510235    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478359    5.118130   18.188077    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282948    7.323126   18.224252    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.158694    4.755240   19.050367    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.979352    6.993800   18.969504    ( 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 23:14:35  -143.550753  -1.79
iter:   2 23:16:11  -175.483518  -1.28  -1.87
iter:   3 23:18:00  -141.223883  -1.88  -1.49
iter:   4 23:19:19  -138.131657  -2.40  -2.09
iter:   5 23:20:50  -137.811845  -3.12  -2.52
iter:   6 23:22:22  -137.779880c -3.52  -2.67
iter:   7 23:23:56  -137.707272c -3.70  -2.70
iter:   8 23:25:31  -137.688565c -4.46  -2.89
iter:   9 23:27:10  -137.682528c -4.15  -3.01
iter:  10 23:28:52  -137.678798c -4.60  -3.15
iter:  11 23:30:28  -137.679527c -5.20  -3.25
iter:  12 23:31:56  -137.676924c -5.16  -3.29
iter:  13 23:33:16  -137.684893c -5.22  -3.34
iter:  14 23:34:36  -137.675914c -5.07  -3.29
iter:  15 23:35:56  -137.676022c -5.72  -3.52
iter:  16 23:37:16  -137.675711c -6.04  -3.63
iter:  17 23:38:36  -137.675837c -6.12  -3.63
iter:  18 23:40:05  -137.675535c -5.83  -3.77
iter:  19 23:41:39  -137.678586c -5.64  -3.90
iter:  20 23:43:13  -137.675781c -6.31  -3.68
iter:  21 23:45:01  -137.675998c -6.98  -4.21c
iter:  22 23:46:56  -137.675892c -7.02  -4.32c
iter:  23 23:48:42  -137.676100c -7.10  -4.42c
iter:  24 23:50:35  -137.675995c -7.39  -4.40c
iter:  25 23:52:12  -137.676033c -7.58c -4.54c

Converged after 25 iterations.

Dipole moment: (-160.576337, -0.487204, -0.055700) |e|*Ang

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

Kinetic:       -239.122446
Potential:      +39.335998
External:        +0.000000
XC:             +66.590384
Entropy (-ST):   -2.504111
Local:           -3.227914
--------------------------
Free energy:   -138.928088
Extrapolated:  -137.676033

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39925    1.55124
  0   355     -0.38788    1.51042
  0   356     -0.36527    1.42211
  0   357     -0.33213    1.27712

  1   354     -0.33986    1.31240
  1   355     -0.31518    1.19720
  1   356     -0.29304    1.08886
  1   357     -0.28526    1.05016


Fermi level: -0.27522

No gap

Forces in eV/Ang:
  0 Pd    0.01324   -0.03350    0.02861
  1 Pd    0.04303   -0.00325    0.01866
  2 Pd    0.01628   -0.01819   -0.04154
  3 Au    0.02150   -0.02829   -0.13097
  4 Pd   -0.02409    0.03480   -0.08770
  5 Pd   -0.03848    0.02068   -0.06281
  6 Pd   -0.01938   -0.03099    0.10349
  7 Pd   -0.00008   -0.00322    0.17243
  8 Pd   -0.03557   -0.00693   -0.08094
  9 Pd   -0.05625    0.00489   -0.03237
 10 Pd    0.00809    0.02221   -0.06142
 11 Pd    0.00380   -0.02994   -0.08472
 12 Au    0.00148    0.00909    0.06434
 13 Pd    0.01749   -0.03132    0.10865
 14 Pd   -0.02438    0.00618    0.06224
 15 Pd   -0.01090   -0.00031    0.03414
 16 Pd    0.06688   -0.02624    0.00524
 17 Pd    0.08136   -0.01626   -0.03495
 18 Au    0.01326   -0.03812    0.15323
 19 Pd   -0.02310   -0.01904    0.05030
 20 Pd    0.01150    0.00573   -0.00997
 21 Au   -0.04838    0.01545    0.09716
 22 Pd   -0.03163    0.08377   -0.00502
 23 Pd   -0.09310    0.04565   -0.00114
 24 Pd    0.03941   -0.04039   -0.03594
 25 Pd    0.01771   -0.03204    0.00862
 26 Pd    0.00837   -0.02081   -0.01891
 27 Au    0.03200   -0.00790   -0.10993
 28 Pd   -0.04328    0.03447   -0.10254
 29 Pd   -0.06939    0.05175   -0.11331
 30 Pd    0.01946   -0.01490    0.10540
 31 Pd    0.01471    0.03582    0.14762
 32 Au   -0.03439    0.04508   -0.02159
 33 Pd   -0.01235    0.06854   -0.04463
 34 Pd   -0.08151    0.03812   -0.03489
 35 Pd    0.02074   -0.01211   -0.06261
 36 Au    0.07458    0.02589    0.06968
 37 Pd   -0.03185   -0.01066    0.00790
 38 Pd    0.01718    0.07005    0.00443
 39 Au    0.00345   -0.06182   -0.01571
 40 Au   -0.00616    0.00476   -0.06615
 41 Pd   -0.01559   -0.06662   -0.14301
 42 Pd    0.00473    0.00052    0.04561
 43 Au    0.06292    0.01104    0.12409
 44 Pd    0.04156   -0.02396    0.02336
 45 Pd    0.06706   -0.07338    0.00618
 46 Au   -0.01176    0.00874   -0.00876
 47 Pd   -0.01206    0.00752   -0.07245

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288920    0.005959   10.085231    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.073022    2.190044   10.098720    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587792    4.022963   10.836486    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.827761    1.813684   10.725238    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266338    3.658649   11.562141    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481479    1.483092   11.583835    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956269    3.326952   12.449142    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150539    1.130210   12.446613    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695292    2.930145   13.270665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.935863    0.743975   13.241346    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.355340    2.567575   14.078498    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574833    0.389090   14.079973    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.070077    2.221339   14.895040    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.248576    0.018675   14.895754    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.819902    1.858908   15.724967    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580108    4.022734   15.736752    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497563    1.458044   16.532999    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272050    3.645587   16.537633    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.190912    1.107758   17.575717    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001665    3.274583   17.449815    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924457    0.727777   18.211085    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.663632    2.953668   18.287974    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548003    0.395194   18.945549    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.334548    2.597218   18.960821    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891448    4.397248   10.085496    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.654959    6.578545   10.097287    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186662    8.432619   10.813019    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.402696    6.191664   10.702484    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860303    8.059475   11.559090    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.089101    5.866205   11.542641    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.517101    7.721558   12.442943    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756117    5.498311   12.451858    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.271648    7.324994   13.253284    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485992    5.089189   13.256014    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.992978    6.963202   14.047641    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167628    4.764291   14.058916    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.668820    6.593181   14.901966    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.892482    4.383135   14.878542    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.359555    6.213922   15.738162    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.184377    8.441901   15.753445    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.117672    5.821846   16.537753    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.909432    8.065114   16.539480    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.790301    5.476898   17.454906    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.574421    7.668448   17.555618    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482784    5.111760   18.190662    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.293394    7.310563   18.231095    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.152837    4.755044   19.056532    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.978359    7.001075   18.949911    ( 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 23:54:37  -138.691385  -2.12
iter:   2 23:56:11  -140.294433  -2.26  -2.24
iter:   3 23:57:48  -139.011601  -2.60  -2.10
iter:   4 23:59:34  -137.767738  -3.33  -2.24
iter:   5 00:01:17  -137.744941  -3.77  -2.90
iter:   6 00:03:02  -137.734582c -4.23  -2.97
iter:   7 00:04:59  -137.728980c -4.43  -3.14
iter:   8 00:06:48  -137.729818c -4.71  -3.25
iter:   9 00:08:43  -137.727913c -5.12  -3.33
iter:  10 00:10:22  -137.728044c -5.22  -3.36
iter:  11 00:11:59  -137.727071c -5.18  -3.56
iter:  12 00:13:45  -137.727226c -5.71  -3.74
iter:  13 00:15:51  -137.727194c -6.03  -3.83
iter:  14 00:17:53  -137.726861c -5.95  -3.93
iter:  15 00:19:55  -137.727777c -6.11  -4.05c
iter:  16 00:21:49  -137.726880c -6.53  -3.97
iter:  17 00:23:47  -137.727008c -6.84  -4.16c
iter:  18 00:25:52  -137.726971c -6.99  -4.23c
iter:  19 00:27:33  -137.726872c -6.86  -4.27c
iter:  20 00:29:08  -137.726832c -7.01  -4.40c
iter:  21 00:30:40  -137.727029c -7.43c -4.52c

Converged after 21 iterations.

Dipole moment: (-160.681590, -0.318779, -0.055877) |e|*Ang

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

Kinetic:       -242.501295
Potential:      +42.038385
External:        +0.000000
XC:             +67.202731
Entropy (-ST):   -2.496070
Local:           -3.218815
--------------------------
Free energy:   -138.975064
Extrapolated:  -137.727029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40994    1.55192
  0   355     -0.39834    1.51032
  0   356     -0.37437    1.41637
  0   357     -0.34157    1.27227

  1   354     -0.35015    1.31148
  1   355     -0.32513    1.19460
  1   356     -0.30101    1.07634
  1   357     -0.29499    1.04638


Fermi level: -0.28571

No gap

Forces in eV/Ang:
  0 Pd    0.01983   -0.03088    0.01101
  1 Pd    0.04311   -0.02183   -0.01873
  2 Pd   -0.00566    0.02729   -0.06673
  3 Au   -0.04491   -0.00573   -0.06396
  4 Pd    0.02239   -0.00170   -0.00915
  5 Pd    0.02764   -0.03690   -0.00970
  6 Pd   -0.00074   -0.01219    0.02508
  7 Pd   -0.02189   -0.00397    0.07954
  8 Pd   -0.02552   -0.00548   -0.00814
  9 Pd   -0.06173    0.01497    0.00993
 10 Pd   -0.00491    0.03305   -0.01262
 11 Pd    0.00269   -0.00375   -0.03830
 12 Au    0.01333   -0.02702    0.11193
 13 Pd    0.03167   -0.00388    0.12325
 14 Pd    0.00412   -0.04256    0.02637
 15 Pd    0.03571   -0.01559    0.00092
 16 Pd    0.00986   -0.00503    0.00087
 17 Pd    0.03250    0.01100   -0.01520
 18 Au   -0.00398   -0.03002    0.02997
 19 Pd   -0.05424    0.03208   -0.00629
 20 Pd   -0.01676   -0.01991   -0.04564
 21 Au   -0.04540    0.02694    0.00368
 22 Pd    0.00469    0.01271    0.00173
 23 Pd   -0.01465    0.00662    0.03288
 24 Pd    0.02136   -0.03264   -0.02840
 25 Pd    0.04147   -0.02693   -0.03238
 26 Pd   -0.03381    0.01821   -0.03310
 27 Au   -0.02329    0.03955   -0.03880
 28 Pd    0.00852   -0.00776   -0.01420
 29 Pd    0.00429   -0.00709   -0.01386
 30 Pd    0.02996   -0.00313    0.05266
 31 Pd   -0.03679    0.03692    0.06485
 32 Au   -0.02229    0.01094   -0.00343
 33 Pd   -0.00379    0.06993    0.01042
 34 Pd   -0.04376    0.01513   -0.03288
 35 Pd   -0.01257    0.01129   -0.03381
 36 Au    0.00181   -0.01673    0.09011
 37 Pd   -0.01072    0.02767    0.06797
 38 Pd    0.05736   -0.00573   -0.00183
 39 Au    0.01104   -0.02177   -0.01194
 40 Au   -0.02644   -0.00277   -0.04163
 41 Pd   -0.00570   -0.00921   -0.05717
 42 Pd   -0.01622    0.02885   -0.03460
 43 Au   -0.01011    0.03149    0.01631
 44 Pd    0.03229    0.00501   -0.00721
 45 Pd    0.05622   -0.03369   -0.02507
 46 Au    0.03166   -0.01001   -0.04937
 47 Pd    0.01139   -0.01932   -0.03465

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292272    0.001693   10.093314    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079174    2.186769   10.103947    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587455    4.025025   10.828730    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.825615    1.811140   10.707920    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267131    3.659397   11.553240    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483014    1.480661   11.577020    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955292    3.326577   12.453226    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146202    1.131563   12.459924    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691106    2.928936   13.266250    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.929785    0.747133   13.238792    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.353166    2.572085   14.074011    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574052    0.389390   14.072028    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.071126    2.217767   14.910665    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.251455    0.018980   14.913446    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.821370    1.855950   15.729280    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583015    4.020305   15.738651    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501435    1.455873   16.531684    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278039    3.645034   16.533895    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.192478    1.103312   17.596226    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996109    3.276166   17.455420    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924334    0.725436   18.206375    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.654967    2.959153   18.297400    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544998    0.401003   18.940942    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.326718    2.601618   18.961347    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.896460    4.392130   10.087435    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659587    6.573278   10.100523    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183245    8.434312   10.808206    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.402424    6.193649   10.687492    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.859275    8.059518   11.548942    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.088208    5.867091   11.531217    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.518551    7.722084   12.450601    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751194    5.503463   12.462682    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.266841    7.326563   13.249761    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485782    5.097239   13.253633    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.987133    6.965874   14.039088    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165359    4.766482   14.050246    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.671003    6.591925   14.915041    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.892330    4.385603   14.884903    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365228    6.214591   15.738426    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.184483    8.440129   15.753192    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.117084    5.817877   16.529873    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912166    8.062370   16.527453    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.790331    5.479071   17.457139    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.575607    7.670547   17.572777    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487386    5.110466   18.190102    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.302752    7.303348   18.230597    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.154748    4.753425   19.053163    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.979753    7.001444   18.939608    ( 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 00:33:00  -138.254018  -2.69
iter:   2 00:34:41  -144.584332  -2.26  -2.37
iter:   3 00:36:25  -138.132567  -2.70  -1.88
iter:   4 00:38:02  -137.781106  -3.42  -2.56
iter:   5 00:39:45  -137.748734  -4.10  -3.03
iter:   6 00:41:33  -137.749602c -4.83  -3.27
iter:   7 00:43:08  -137.744811c -5.04  -3.34
iter:   8 00:44:56  -137.743678c -4.95  -3.49
iter:   9 00:46:39  -137.743513c -5.61  -3.67
iter:  10 00:48:25  -137.744036c -5.82  -3.75
iter:  11 00:50:12  -137.743481c -5.78  -3.88
iter:  12 00:52:09  -137.743628c -6.33  -4.02c
iter:  13 00:54:10  -137.743437c -6.53  -4.14c
iter:  14 00:56:03  -137.743904c -6.75  -4.25c
iter:  15 00:57:47  -137.743365c -6.91  -4.19c
iter:  16 00:59:22  -137.743509c -6.93  -4.40c
iter:  17 01:00:57  -137.743418c -7.36  -4.53c
iter:  18 01:02:34  -137.743457c -7.45c -4.63c

Converged after 18 iterations.

Dipole moment: (-160.268356, -0.181732, -0.052828) |e|*Ang

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

Kinetic:       -243.771246
Potential:      +43.043285
External:        +0.000000
XC:             +67.442461
Entropy (-ST):   -2.493683
Local:           -3.211115
--------------------------
Free energy:   -138.990298
Extrapolated:  -137.743457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41671    1.55310
  0   355     -0.40551    1.51304
  0   356     -0.38023    1.41400
  0   357     -0.34831    1.27369

  1   354     -0.35675    1.31224
  1   355     -0.33233    1.19827
  1   356     -0.30683    1.07331
  1   357     -0.30039    1.04122


Fermi level: -0.29214

No gap

Forces in eV/Ang:
  0 Pd    0.00727   -0.00301   -0.01043
  1 Pd    0.00133   -0.01690   -0.02660
  2 Pd    0.00271    0.00006   -0.02170
  3 Au    0.00713   -0.01664   -0.01017
  4 Pd    0.00687    0.00123   -0.00801
  5 Pd    0.00000   -0.01179   -0.01238
  6 Pd   -0.00458   -0.01056    0.03371
  7 Pd   -0.01333    0.01159    0.04426
  8 Pd   -0.00856    0.01286   -0.01707
  9 Pd   -0.03722    0.01089   -0.00699
 10 Pd    0.00253    0.01618   -0.00167
 11 Pd    0.01317   -0.00659   -0.01795
 12 Au    0.01030    0.01445    0.04403
 13 Pd    0.00355   -0.01065    0.07730
 14 Pd    0.01442   -0.01452    0.01167
 15 Pd    0.02490   -0.01877    0.00169
 16 Pd   -0.00826    0.01920    0.01664
 17 Pd   -0.01068   -0.00976    0.00675
 18 Au   -0.01916   -0.00739    0.01961
 19 Pd   -0.02233    0.00918    0.00472
 20 Pd   -0.00537   -0.00390   -0.02000
 21 Au   -0.02792    0.01868   -0.01656
 22 Pd   -0.00554    0.00523    0.01400
 23 Pd   -0.00055   -0.00900    0.02838
 24 Pd    0.00695   -0.00343   -0.02125
 25 Pd    0.01185   -0.00910   -0.02742
 26 Pd   -0.01175    0.00070   -0.01907
 27 Au    0.00471    0.00750   -0.00392
 28 Pd    0.00796   -0.00085   -0.01074
 29 Pd    0.00183   -0.00618   -0.01402
 30 Pd    0.00233   -0.00704    0.04553
 31 Pd   -0.00991    0.01572    0.01263
 32 Au   -0.00414    0.01639   -0.01220
 33 Pd   -0.02979    0.02808   -0.01064
 34 Pd   -0.01742    0.01867   -0.01931
 35 Pd    0.00686   -0.02273   -0.02135
 36 Au    0.00768   -0.00140    0.03508
 37 Pd   -0.00539   -0.01089    0.04013
 38 Pd    0.02147   -0.01212    0.00666
 39 Au    0.01956   -0.02503   -0.01274
 40 Au   -0.00819    0.02191   -0.02878
 41 Pd   -0.01444    0.01119   -0.01093
 42 Pd   -0.00426    0.01964   -0.01704
 43 Au    0.00140    0.00260    0.00073
 44 Pd    0.00159    0.01881   -0.01019
 45 Pd    0.01231   -0.00762   -0.01511
 46 Au    0.03392   -0.02037   -0.02261
 47 Pd    0.03204   -0.01564   -0.00966

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294899   -0.000326   10.097104    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081669    2.182765   10.104598    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587906    4.025111   10.823058    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.827573    1.806932   10.696925    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267614    3.660299   11.545828    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482638    1.478935   11.570465    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954064    3.325261   12.460029    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142019    1.134609   12.472591    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687878    2.930338   13.260543    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.922594    0.750553   13.235177    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.352224    2.576240   14.071105    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575374    0.388786   14.065335    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.072822    2.218376   14.923863    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252665    0.017806   14.932778    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.824546    1.853683   15.732968    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587198    4.016297   15.740434    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502430    1.457557   16.533316    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279106    3.642452   16.533074    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.190947    1.100339   17.612758    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991180    3.277114   17.460619    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924163    0.724159   18.202031    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.646432    2.964889   18.301475    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.541650    0.405445   18.939653    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.321594    2.603103   18.964610    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900155    4.389496   10.087109    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662733    6.569338   10.100288    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180550    8.434696   10.803334    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.404252    6.194264   10.677952    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.859350    8.059832   11.540432    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.087584    5.867110   11.521240    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.518523    7.721417   12.460657    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747843    5.507774   12.469113    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.263670    7.329594   13.245177    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481170    5.104141   13.249425    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.982420    6.969986   14.031298    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165283    4.764126   14.042111    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.673655    6.591672   14.925920    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.892068    4.384332   14.892635    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369859    6.213492   15.739829    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.186745    8.436336   15.751687    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.116712    5.818367   16.521640    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912474    8.062657   16.519819    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.790608    5.482338   17.457775    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.577190    7.670826   17.584616    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489290    5.112285   18.188378    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.308674    7.298596   18.229069    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.160009    4.749447   19.049590    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.985365    7.000182   18.932289    ( 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 01:04:58  -138.011101  -2.85
iter:   2 01:06:36  -141.758048  -2.55  -2.50
iter:   3 01:08:12  -137.909605  -2.95  -2.00
iter:   4 01:10:15  -137.763555  -3.74  -2.74
iter:   5 01:11:53  -137.751614c -4.37  -3.22
iter:   6 01:13:28  -137.751086c -5.07  -3.32
iter:   7 01:15:24  -137.749135c -5.08  -3.49
iter:   8 01:17:12  -137.748865c -5.36  -3.63
iter:   9 01:18:48  -137.750041c -5.78  -3.76
iter:  10 01:20:41  -137.748677c -6.04  -3.82
iter:  11 01:22:25  -137.749143c -6.05  -3.88
iter:  12 01:24:06  -137.749360c -6.25  -4.14c
iter:  13 01:25:58  -137.749119c -6.74  -4.16c
iter:  14 01:28:04  -137.749244c -6.99  -4.32c
iter:  15 01:29:51  -137.748986c -6.85  -4.33c
iter:  16 01:31:43  -137.748959c -7.17  -4.53c
iter:  17 01:33:27  -137.748963c -7.49c -4.58c

Converged after 17 iterations.

Dipole moment: (-159.820852, 0.049407, -0.049680) |e|*Ang

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

Kinetic:       -244.993121
Potential:      +44.034304
External:        +0.000000
XC:             +67.666755
Entropy (-ST):   -2.491974
Local:           -3.210914
--------------------------
Free energy:   -138.994950
Extrapolated:  -137.748963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42063    1.55516
  0   355     -0.40936    1.51496
  0   356     -0.38393    1.41557
  0   357     -0.35189    1.27486

  1   354     -0.35997    1.31178
  1   355     -0.33647    1.20216
  1   356     -0.31009    1.07299
  1   357     -0.30285    1.03691


Fermi level: -0.29547

No gap

Forces in eV/Ang:
  0 Pd   -0.00684    0.00465    0.01067
  1 Pd   -0.00716   -0.00414    0.00720
  2 Pd    0.00240   -0.00491    0.00718
  3 Au    0.00312    0.00100    0.02019
  4 Pd   -0.00109   -0.00607    0.01045
  5 Pd    0.00551    0.00033    0.00800
  6 Pd    0.00462   -0.00048   -0.01794
  7 Pd   -0.01218    0.00722   -0.00783
  8 Pd    0.00531    0.00680    0.00857
  9 Pd    0.00683    0.00780    0.00014
 10 Pd   -0.00438   -0.00417    0.00651
 11 Pd    0.00185    0.01574    0.00984
 12 Au    0.00195   -0.00483    0.00748
 13 Pd    0.00136    0.00311    0.01081
 14 Pd    0.00889   -0.00108   -0.02602
 15 Pd    0.00183    0.00141   -0.01770
 16 Pd   -0.02126    0.01103    0.01864
 17 Pd   -0.02206    0.00256    0.02006
 18 Au   -0.01106    0.00160   -0.00345
 19 Pd   -0.00026    0.00174   -0.00442
 20 Pd   -0.00235   -0.00177   -0.00602
 21 Au    0.01261    0.00361   -0.01900
 22 Pd   -0.00496    0.00361    0.00257
 23 Pd   -0.00623    0.00123    0.01476
 24 Pd   -0.00349   -0.00521    0.01180
 25 Pd    0.00579    0.00629    0.00332
 26 Pd    0.00539   -0.00034    0.00461
 27 Au    0.00017   -0.00633    0.02000
 28 Pd    0.00803   -0.00653    0.01213
 29 Pd    0.00938   -0.00938    0.01097
 30 Pd   -0.00467    0.00511   -0.00926
 31 Pd   -0.00532   -0.00676   -0.01825
 32 Au   -0.00051   -0.00261    0.00489
 33 Pd   -0.00984   -0.00986    0.00081
 34 Pd    0.01640   -0.00156   -0.00714
 35 Pd   -0.00779   -0.00048    0.00061
 36 Au   -0.00933   -0.01241   -0.00585
 37 Pd    0.01959   -0.00320    0.00095
 38 Pd    0.00135   -0.02325   -0.02078
 39 Au    0.00370    0.00863   -0.01572
 40 Au    0.00029    0.00608   -0.00352
 41 Pd    0.00010    0.02386    0.02051
 42 Pd   -0.00235    0.00235   -0.01952
 43 Au   -0.01237    0.00828   -0.01033
 44 Pd    0.00235   -0.00793   -0.00002
 45 Pd   -0.00006    0.00331   -0.00633
 46 Au    0.01484   -0.00894   -0.01379
 47 Pd    0.01863   -0.01019    0.00242

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    37.582    37.582   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    157.148   157.148   1.1% |
Hamiltonian:                                29.508     0.093   0.0% |
 Atomic:                                    11.414     9.952   0.1% |
  XC Correction:                             1.462     1.462   0.0% |
 Calculate atomic Hamiltonians:             11.643    11.643   0.1% |
 Communicate:                                0.464     0.464   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 5.827     5.827   0.0% |
LCAO initialization:                       141.791     0.617   0.0% |
 LCAO eigensolver:                           9.680     0.002   0.0% |
  Calculate projections:                     0.094     0.094   0.0% |
  DenseAtomicCorrection:                     0.089     0.089   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           0.746     0.746   0.0% |
  Potential matrix:                          8.685     8.685   0.1% |
  Sum over cells:                            0.050     0.050   0.0% |
 LCAO to grid:                             128.812   128.812   0.9% |
 Set positions (LCAO WFS):                   2.681     0.475   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.539     1.539   0.0% |
  ST tci:                                    0.502     0.502   0.0% |
  mktci:                                     0.162     0.162   0.0% |
PWDescriptor:                                1.092     1.092   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                               13819.531  1218.373   8.6% |--|
 Davidson:                               11116.152  2429.158  17.0% |------|
  Apply H:                                 925.471   911.688   6.4% |--|
   HMM T:                                   13.783    13.783   0.1% |
  Subspace diag:                          1871.443     0.038   0.0% |
   calc_h_matrix:                         1291.001   339.836   2.4% ||
    Apply H:                               951.165   935.890   6.6% |--|
     HMM T:                                 15.275    15.275   0.1% |
   diagonalize:                             35.712    35.712   0.3% |
   rotate_psi:                             544.693   544.693   3.8% |-|
  calc. matrices:                         4010.605  2191.352  15.4% |-----|
   Apply H:                               1819.253  1791.718  12.6% |----|
    HMM T:                                  27.535    27.535   0.2% |
  diagonalize:                             781.712   781.712   5.5% |-|
  rotate_psi:                             1097.762  1097.762   7.7% |--|
 Density:                                  886.355     0.007   0.0% |
  Atomic density matrices:                   5.410     5.410   0.0% |
  Mix:                                     312.959   312.959   2.2% ||
  Multipole moments:                         0.158     0.158   0.0% |
  Pseudo density:                          567.820   567.814   4.0% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              555.824     2.249   0.0% |
  Atomic:                                  131.976    97.499   0.7% |
   XC Correction:                           34.478    34.478   0.2% |
  Calculate atomic Hamiltonians:           279.745   279.745   2.0% ||
  Communicate:                               3.052     3.052   0.0% |
  Poisson:                                   1.495     1.495   0.0% |
  XC 3D grid:                              137.307   137.307   1.0% |
 Orthonormalize:                            42.828     0.002   0.0% |
  calc_s_matrix:                             7.263     7.263   0.1% |
  inverse-cholesky:                          0.568     0.568   0.0% |
  projections:                              23.613    23.613   0.2% |
  rotate_psi_s:                             11.382    11.382   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      61.718    61.718   0.4% |
-------------------------------------------------------------------
Total:                                             14248.408 100.0%

Memory usage: 1.32 GiB
Date: Thu Mar 23 01:33:58 2023
