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

User:   lacmarco@node026.cluster
Date:   Thu Mar 23 06:10:09 2023
Arch:   x86_64
Pid:    48883
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: 224.41 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 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 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 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 Au    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 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 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 Au     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 Au     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 06:13:39  -176.688974
iter:   2 06:14:43  -164.524366  -1.32  -1.21
iter:   3 06:15:47  -171.612885  -1.39  -1.27
iter:   4 06:16:51  -170.710911  -1.09  -1.26
iter:   5 06:17:54  -153.315969  -0.75  -1.32
iter:   6 06:18:57  -142.756040  -1.74  -1.69
iter:   7 06:19:54  -139.563298  -1.95  -1.78
iter:   8 06:20:59  -138.994790  -2.24  -1.82
iter:   9 06:22:06  -138.305123  -2.34  -1.92
iter:  10 06:23:24  -137.428251  -2.49  -2.00
iter:  11 06:24:40  -137.150242  -3.05  -2.11
iter:  12 06:25:55  -136.933830  -2.97  -2.15
iter:  13 06:27:11  -136.806258c -2.91  -2.25
iter:  14 06:28:27  -136.804396c -3.20  -2.36
iter:  15 06:29:42  -136.784377c -3.34  -2.45
iter:  16 06:30:57  -136.691106c -3.73  -2.54
iter:  17 06:32:11  -136.678989c -3.78  -2.67
iter:  18 06:33:27  -136.683854c -4.06  -2.79
iter:  19 06:34:42  -136.668734c -4.13  -2.79
iter:  20 06:35:57  -136.667077c -4.58  -2.91
iter:  21 06:37:08  -136.662802c -4.38  -2.97
iter:  22 06:38:12  -136.664676c -5.11  -3.13
iter:  23 06:39:16  -136.663359c -4.86  -3.18
iter:  24 06:40:10  -136.664269c -5.12  -3.26
iter:  25 06:41:05  -136.664430c -5.17  -3.37
iter:  26 06:42:00  -136.661932c -5.65  -3.34
iter:  27 06:42:55  -136.661553c -5.73  -3.66
iter:  28 06:43:57  -136.661300c -5.61  -3.92
iter:  29 06:45:07  -136.661159c -6.56  -4.21c
iter:  30 06:46:16  -136.661275c -6.66  -4.33c
iter:  31 06:47:26  -136.661190c -6.77  -4.41c
iter:  32 06:48:35  -136.661278c -7.25  -4.54c
iter:  33 06:49:45  -136.661204c -7.91c -4.60c

Converged after 33 iterations.

Dipole moment: (-156.622100, 0.982003, -0.090759) |e|*Ang

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

Kinetic:       -221.445308
Potential:      +24.616192
External:        +0.000000
XC:             +64.648679
Entropy (-ST):   -2.483285
Local:           -3.239124
--------------------------
Free energy:   -137.902847
Extrapolated:  -136.661204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40392    1.60283
  0   355     -0.36600    1.46840
  0   356     -0.34414    1.37882
  0   357     -0.33667    1.34640

  1   354     -0.33776    1.35118
  1   355     -0.31575    1.25126
  1   356     -0.28379    1.09665
  1   357     -0.26584    1.00720


Fermi level: -0.26440

No gap

Forces in eV/Ang:
  0 Pd    0.12655    0.03309    0.33207
  1 Pd    0.06781   -0.04830    0.48325
  2 Pd    0.04273   -0.07532    0.01300
  3 Pd   -0.01638   -0.01362    0.15423
  4 Pd   -0.02772    0.01959   -0.52440
  5 Pd   -0.14552    0.12247   -0.42656
  6 Pd   -0.03135   -0.17987   -0.18721
  7 Pd    0.15106    0.06170   -0.19159
  8 Pd   -0.07422   -0.19921    0.00168
  9 Pd   -0.00158    0.12577   -0.02825
 10 Au   -0.15375   -0.17269    0.03709
 11 Pd   -0.16023    0.28264    0.11749
 12 Pd    0.24059   -0.19850    0.00163
 13 Pd    0.17411    0.22473    0.09228
 14 Pd   -0.12630   -0.02301   -0.19126
 15 Pd   -0.26394   -0.18245   -0.21201
 16 Pd    0.05163   -0.34451   -0.04465
 17 Pd    0.29427   -0.32957    0.02356
 18 Pd    0.14834   -0.14068    0.19101
 19 Pd    0.06532   -0.08993    0.13618
 20 Pd   -0.05406   -0.12960   -0.15925
 21 Au   -0.46018   -0.02536    0.33314
 22 Pd   -0.05574   -0.12183   -0.37307
 23 Au    0.16153   -0.31273    0.16457
 24 Pd   -0.00610   -0.13807    0.32451
 25 Pd    0.06672   -0.05908    0.17548
 26 Pd    0.01060    0.04069    0.12127
 27 Pd    0.08647   -0.04439    0.01606
 28 Pd   -0.22561    0.28873   -0.53056
 29 Pd   -0.20487    0.05306   -0.59690
 30 Au    0.19341    0.29305   -0.37273
 31 Au   -0.10039   -0.36200   -0.49397
 32 Pd    0.06759    0.17773   -0.20832
 33 Pd    0.11184   -0.19355   -0.26445
 34 Au   -0.22785    0.32391    0.10199
 35 Au    0.11649   -0.12723   -0.10336
 36 Au   -0.01778    0.01307    0.39093
 37 Pd    0.03839   -0.40858    0.16821
 38 Au    0.09654    0.27108   -0.00515
 39 Pd   -0.01705    0.28797    0.06485
 40 Pd    0.32387    0.04071    0.29492
 41 Pd   -0.02255    0.08164    0.31012
 42 Pd   -0.17767    0.07834    0.29219
 43 Pd   -0.08338    0.22345    0.39369
 44 Au   -0.35718    0.37936    0.51671
 45 Pd    0.09596    0.30044   -0.00299
 46 Au    0.28302    0.07304    0.12500
 47 Pd   -0.00249    0.12461   -0.42321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293541    0.003309   10.033207    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082853    2.193815   10.048325    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592379    4.023317   10.820687    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791282    1.830842   10.834810    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278114    3.666368   11.586333    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471148    1.478011   11.596118    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970530    3.279981   12.439439    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.193585    1.105492   12.439000    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683092    2.911606   13.277715    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895169    0.745459   13.274722    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.367917    2.547817   14.100642    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572084    0.394705   14.108682    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.100131    2.178795   14.916483    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298297    0.022473   14.925548    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780291    1.829904   15.716580    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561713    4.012605   15.714505    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490863    1.431312   16.550628    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310313    3.631451   16.557449    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193313    1.085255   17.393581    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980197    3.288975   17.388098    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889921    0.719922   18.177941    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.644495    2.928991   18.227180    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582533    0.354258   18.975946    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.399446    2.533813   19.029710    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870648    4.383483   10.032451    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673116    6.590027   10.017548    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179539    8.432209   10.831514    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391940    6.225056   10.820993    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848697    8.090571   11.585717    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055586    5.868360   11.579083    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.583378    7.724563   12.420887    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.758813    5.460412   12.408763    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287645    7.346589   13.256715    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496883    5.110817   13.251102    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.950881    6.994766   14.107132    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.190128    4.751008   14.086597    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.664667    6.597242   14.955412    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875097    4.356432   14.933140    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.392947    6.256603   15.735191    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176774    8.456937   15.742191    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.108459    5.867124   16.584585    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.869003    8.069862   16.586105    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.751085    5.504447   17.403699    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.555699    7.717602   17.413848    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.449981    5.168107   18.245537    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290482    7.358861   18.193567    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.206781    4.771035   19.025753    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973416    6.974837   18.970932    ( 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 06:51:55  -150.876454  -1.19
iter:   2 06:53:07  -202.612298  -0.98  -1.69
iter:   3 06:54:19  -142.673258  -1.56  -1.36
iter:   4 06:55:31  -138.476166  -2.02  -1.97
iter:   5 06:56:39  -137.852160  -2.82  -2.20
iter:   6 06:57:50  -137.853883  -2.76  -2.29
iter:   7 06:59:02  -137.158990  -3.22  -2.23
iter:   8 07:00:15  -137.088616  -3.26  -2.57
iter:   9 07:01:25  -137.060686c -4.01  -2.71
iter:  10 07:02:36  -137.052262c -3.87  -2.81
iter:  11 07:03:47  -137.046944c -4.40  -2.91
iter:  12 07:04:56  -137.042581c -4.39  -2.99
iter:  13 07:06:01  -137.048666c -4.46  -3.12
iter:  14 07:07:06  -137.043201c -4.95  -3.16
iter:  15 07:08:10  -137.041846c -5.12  -3.26
iter:  16 07:09:09  -137.040974c -5.04  -3.44
iter:  17 07:10:14  -137.040546c -5.23  -3.60
iter:  18 07:11:20  -137.040292c -5.61  -3.66
iter:  19 07:12:26  -137.039982c -6.00  -3.73
iter:  20 07:13:31  -137.040818c -6.20  -3.78
iter:  21 07:14:37  -137.039741c -6.19  -3.71
iter:  22 07:15:39  -137.039719c -6.28  -3.91
iter:  23 07:16:47  -137.039746c -6.50  -3.99
iter:  24 07:17:51  -137.039837c -6.49  -4.07c
iter:  25 07:18:57  -137.039919c -6.73  -4.20c
iter:  26 07:20:02  -137.039710c -6.84  -4.27c
iter:  27 07:21:07  -137.040007c -6.94  -4.11c
iter:  28 07:22:15  -137.039894c -6.99  -4.22c
iter:  29 07:23:17  -137.039848c -7.21  -4.41c
iter:  30 07:24:17  -137.039817c -7.31  -4.49c
iter:  31 07:25:20  -137.039820c -7.52c -4.58c

Converged after 31 iterations.

Dipole moment: (-153.197943, 0.625953, -0.093341) |e|*Ang

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

Kinetic:       -230.612105
Potential:      +32.292677
External:        +0.000000
XC:             +65.816942
Entropy (-ST):   -2.487503
Local:           -3.293582
--------------------------
Free energy:   -138.283571
Extrapolated:  -137.039820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41107    1.59610
  0   355     -0.36982    1.44691
  0   356     -0.34872    1.35867
  0   357     -0.34290    1.33305

  1   354     -0.34392    1.33755
  1   355     -0.32717    1.26138
  1   356     -0.28941    1.07863
  1   357     -0.27356    0.99953


Fermi level: -0.27365

No gap

Forces in eV/Ang:
  0 Pd    0.12919    0.05751    0.02968
  1 Pd    0.05215   -0.03774    0.16236
  2 Pd    0.07844   -0.09185   -0.09568
  3 Pd    0.01884    0.00911    0.00785
  4 Pd   -0.02967   -0.01857   -0.27778
  5 Pd   -0.05566    0.09667   -0.25100
  6 Pd   -0.10534    0.00439    0.05653
  7 Pd   -0.03451    0.15209    0.06815
  8 Pd   -0.02833   -0.04280   -0.06450
  9 Pd   -0.00491    0.03370   -0.03548
 10 Au    0.08099   -0.00262   -0.12836
 11 Pd   -0.01104   -0.10887   -0.06902
 12 Pd    0.00241   -0.03611   -0.05554
 13 Pd    0.03207    0.02202   -0.04638
 14 Pd    0.02633   -0.04834    0.05125
 15 Pd    0.03525   -0.03477    0.13711
 16 Pd   -0.01839    0.00162    0.07808
 17 Pd   -0.00322   -0.01380    0.09487
 18 Pd    0.06859   -0.04964    0.18395
 19 Pd   -0.00527   -0.08919    0.12479
 20 Pd   -0.03415   -0.00005   -0.03104
 21 Au   -0.02462    0.02109    0.16205
 22 Pd   -0.05797   -0.01108   -0.11141
 23 Au    0.00886   -0.04902   -0.04702
 24 Pd   -0.04139   -0.16230   -0.01030
 25 Pd    0.06759   -0.03574    0.03307
 26 Pd    0.03058    0.00752   -0.01346
 27 Pd    0.04369   -0.05572   -0.07699
 28 Pd   -0.03841    0.02756   -0.20903
 29 Pd   -0.06037    0.03742   -0.27720
 30 Au   -0.21587    0.00243    0.23498
 31 Au   -0.09934    0.19528    0.26540
 32 Pd    0.01509    0.00927   -0.02587
 33 Pd   -0.00378    0.02501   -0.03479
 34 Au    0.11362   -0.05603   -0.10801
 35 Au    0.06749   -0.02695   -0.07465
 36 Au   -0.07198    0.04095   -0.14581
 37 Pd   -0.03596    0.01960   -0.06100
 38 Au    0.07615   -0.08199    0.06308
 39 Pd    0.01786    0.05580   -0.00144
 40 Pd    0.03326   -0.04352   -0.05517
 41 Pd   -0.00482    0.03648   -0.04887
 42 Pd    0.00784   -0.01902    0.21735
 43 Pd    0.05146    0.05215    0.26163
 44 Au   -0.05694    0.01836    0.18412
 45 Pd   -0.00769    0.05257    0.02811
 46 Au   -0.00525    0.01900    0.01845
 47 Pd   -0.00248    0.11648   -0.07595

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310618    0.010448   10.043163    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090079    2.188602   10.076240    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602069    4.011469   10.810165    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793079    1.831597   10.838764    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274219    3.664665   11.544594    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461979    1.491342   11.559342    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958037    3.276895   12.442081    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.192704    1.123858   12.442864    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678422    2.902817   13.270481    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894584    0.751760   13.270162    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373982    2.544083   14.086917    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.567650    0.388065   14.103244    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.105192    2.170774   14.910257    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305377    0.029429   14.922159    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780743    1.823999   15.718547    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560430    4.005054   15.725733    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489819    1.424635   16.558538    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315809    3.623335   16.568609    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203994    1.076860   17.418110    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980903    3.277135   17.404870    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884997    0.717335   18.171273    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.632559    2.930862   18.252072    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574891    0.350583   18.955964    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.403660    2.522063   19.027689    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865863    4.362447   10.037752    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682061    6.584824   10.024768    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183195    8.433866   10.832412    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398584    6.217893   10.812638    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.839878    8.099425   11.551601    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.044705    5.873633   11.535964    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.562906    7.730672   12.439942    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.745621    5.475209   12.428833    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290691    7.351172   13.249652    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498684    5.109781   13.241917    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.959146    6.994902   14.096992    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.200051    4.745438   14.076127    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.656202    6.602116   14.946767    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871809    4.350506   14.929616    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.403450    6.252762   15.742197    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178447    8.468958   15.743320    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.118655    5.863031   16.584241    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.868011    8.075599   16.586773    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.748431    5.503863   17.434007    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.559837    7.727927   17.451166    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.436454    5.177729   18.276571    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291525    7.370765   18.196675    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.211824    4.774630   19.030320    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973087    6.990443   18.953948    ( 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 07:27:35  -139.706148  -1.86
iter:   2 07:28:53  -145.661295  -1.87  -2.05
iter:   3 07:30:03  -138.979518  -2.20  -1.85
iter:   4 07:31:09  -137.313138  -3.08  -2.16
iter:   5 07:32:07  -137.234550  -3.32  -2.64
iter:   6 07:32:58  -137.164547c -4.02  -2.67
iter:   7 07:33:54  -137.147645c -4.23  -2.89
iter:   8 07:34:50  -137.142333c -4.16  -3.03
iter:   9 07:35:39  -137.139070c -4.66  -3.15
iter:  10 07:36:35  -137.138910c -5.06  -3.25
iter:  11 07:37:31  -137.137261c -5.19  -3.30
iter:  12 07:38:43  -137.138124c -5.02  -3.40
iter:  13 07:39:56  -137.136574c -5.50  -3.57
iter:  14 07:41:06  -137.136784c -5.68  -3.64
iter:  15 07:42:23  -137.136397c -5.78  -3.80
iter:  16 07:43:35  -137.136196c -5.88  -3.93
iter:  17 07:44:47  -137.136148c -6.08  -4.06c
iter:  18 07:45:57  -137.135896c -6.60  -4.11c
iter:  19 07:47:04  -137.135934c -6.85  -4.19c
iter:  20 07:48:16  -137.135995c -7.10  -4.30c
iter:  21 07:49:29  -137.135927c -6.82  -4.37c
iter:  22 07:50:42  -137.136000c -7.23  -4.50c
iter:  23 07:51:55  -137.135997c -7.43c -4.60c

Converged after 23 iterations.

Dipole moment: (-153.061622, 0.413751, -0.091922) |e|*Ang

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

Kinetic:       -235.202133
Potential:      +36.034447
External:        +0.000000
XC:             +66.546447
Entropy (-ST):   -2.475655
Local:           -3.276931
--------------------------
Free energy:   -138.373825
Extrapolated:  -137.135997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41598    1.59062
  0   355     -0.37361    1.43558
  0   356     -0.35308    1.34884
  0   357     -0.34493    1.31256

  1   354     -0.34944    1.33274
  1   355     -0.33227    1.25435
  1   356     -0.29555    1.07632
  1   357     -0.27792    0.98830


Fermi level: -0.28025

No gap

Forces in eV/Ang:
  0 Pd    0.06656   -0.01559    0.07908
  1 Pd    0.05192   -0.04253   -0.01580
  2 Pd   -0.05324    0.04838   -0.04098
  3 Pd    0.00412    0.01830   -0.04586
  4 Pd   -0.02585    0.02635   -0.14274
  5 Pd    0.01833   -0.01659   -0.13256
  6 Pd   -0.00069    0.11289    0.06161
  7 Pd   -0.10309   -0.02406    0.06936
  8 Pd    0.02851    0.05451   -0.00879
  9 Pd    0.00788   -0.03887   -0.01467
 10 Au   -0.02747    0.05793   -0.05797
 11 Pd    0.00863    0.01636   -0.07181
 12 Pd   -0.04040    0.03974    0.05610
 13 Pd   -0.00799   -0.04985    0.06038
 14 Pd    0.06873    0.02526    0.05608
 15 Pd    0.05092    0.01398    0.09887
 16 Pd    0.02776    0.06437   -0.03916
 17 Pd   -0.02410    0.00609    0.01302
 18 Pd   -0.00608    0.01119    0.07514
 19 Pd   -0.01857   -0.02887    0.04412
 20 Pd    0.00624    0.04276    0.03198
 21 Au    0.05422    0.02202    0.10246
 22 Pd   -0.06425    0.04197    0.03457
 23 Au   -0.02432    0.02021   -0.03362
 24 Pd    0.03472   -0.06788    0.04485
 25 Pd    0.06206   -0.05613    0.08161
 26 Pd   -0.00338    0.00051   -0.02963
 27 Pd   -0.06106    0.02903   -0.03351
 28 Pd    0.00927   -0.01862   -0.12487
 29 Pd    0.01279   -0.00561   -0.14297
 30 Au   -0.04221    0.04941    0.02349
 31 Au   -0.04815    0.01064   -0.00259
 32 Pd   -0.01612   -0.02641    0.00106
 33 Pd    0.00053    0.00623    0.01198
 34 Au   -0.06241   -0.01558   -0.09929
 35 Au   -0.04449    0.03435   -0.07364
 36 Au    0.09007   -0.03251    0.15242
 37 Pd    0.01986    0.00878    0.04754
 38 Au   -0.03611   -0.07349    0.04189
 39 Pd    0.02534   -0.07949   -0.05345
 40 Pd   -0.00855   -0.05065   -0.08797
 41 Pd    0.02909   -0.05029   -0.15486
 42 Pd    0.04313   -0.00531    0.05642
 43 Pd    0.05940   -0.05160    0.05277
 44 Au    0.03752   -0.03597    0.09783
 45 Pd   -0.01011   -0.07164    0.03163
 46 Au   -0.05160    0.03471   -0.01749
 47 Pd   -0.03645    0.06159    0.02429

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.326387    0.011460   10.058838    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099824    2.180936   10.087818    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599388    4.012514   10.800948    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794213    1.834126   10.835374    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269284    3.667426   11.507394    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459904    1.495141   11.525904    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952884    3.288935   12.449862    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.180189    1.128358   12.452077    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679782    2.905159   13.266548    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895340    0.750015   13.266372    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.372059    2.548982   14.074434    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566128    0.389063   14.092702    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.103393    2.171559   14.914897    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308092    0.027095   14.928944    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788895    1.824744   15.725344    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564909    4.002865   15.741439    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493190    1.428258   16.556459    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316526    3.619129   16.574751    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208221    1.074216   17.438232    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979195    3.268367   17.417744    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883560    0.721005   18.171824    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.632211    2.934233   18.276552    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563495    0.353770   18.950462    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.403125    2.518304   19.023555    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868330    4.344897   10.047247    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693750    6.575388   10.038838    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184259    8.434801   10.829689    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393963    6.218504   10.805228    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.836362    8.102119   11.519607    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.040938    5.875282   11.497801    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.550616    7.740887   12.448342    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.733837    5.480378   12.433684    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290220    7.350607   13.245885    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500065    5.109106   13.238388    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.953279    6.994754   14.081060    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.198966    4.746893   14.062181    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.664139    6.599999   14.964715    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873232    4.347067   14.935141    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.403539    6.243470   15.750193    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182204    8.465217   15.737379    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.123335    5.855266   16.574623    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871165    8.071953   16.569205    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.751860    5.503392   17.454583    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.568491    7.726686   17.474584    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.433939    5.179030   18.303873    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291182    7.368036   18.201862    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.208837    4.780811   19.030586    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.968351    7.004998   18.948051    ( 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 07:53:43  -138.734738  -2.13
iter:   2 07:54:53  -146.308706  -1.97  -2.14
iter:   3 07:55:58  -137.966379  -2.34  -1.83
iter:   4 07:57:09  -137.253655  -3.19  -2.38
iter:   5 07:58:16  -137.222908  -3.71  -2.87
iter:   6 07:59:20  -137.197655c -4.11  -2.89
iter:   7 08:00:22  -137.193315c -4.58  -3.16
iter:   8 08:01:27  -137.191267c -4.72  -3.23
iter:   9 08:02:32  -137.189894c -5.04  -3.35
iter:  10 08:03:30  -137.189184c -5.18  -3.48
iter:  11 08:04:44  -137.191638c -5.34  -3.60
iter:  12 08:06:00  -137.188678c -5.62  -3.52
iter:  13 08:07:15  -137.188493c -5.91  -3.79
iter:  14 08:08:30  -137.188607c -5.89  -3.91
iter:  15 08:09:46  -137.188195c -6.38  -4.07c
iter:  16 08:11:01  -137.188389c -6.43  -4.09c
iter:  17 08:12:17  -137.188237c -6.63  -4.17c
iter:  18 08:13:33  -137.188189c -6.83  -4.29c
iter:  19 08:14:49  -137.188184c -7.00  -4.39c
iter:  20 08:16:05  -137.188124c -7.12  -4.49c
iter:  21 08:17:21  -137.188195c -7.50c -4.45c

Converged after 21 iterations.

Dipole moment: (-153.117278, 0.645412, -0.088112) |e|*Ang

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

Kinetic:       -238.688838
Potential:      +38.867578
External:        +0.000000
XC:             +67.131315
Entropy (-ST):   -2.463915
Local:           -3.266293
--------------------------
Free energy:   -138.420152
Extrapolated:  -137.188195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42369    1.58758
  0   355     -0.37937    1.42382
  0   356     -0.36098    1.34558
  0   357     -0.35089    1.30040

  1   354     -0.35772    1.33113
  1   355     -0.34087    1.25417
  1   356     -0.30259    1.06834
  1   357     -0.28408    0.97592


Fermi level: -0.28890

No gap

Forces in eV/Ang:
  0 Pd    0.02201   -0.03393    0.02123
  1 Pd    0.03288   -0.03000   -0.04193
  2 Pd   -0.05813    0.05319   -0.00131
  3 Pd   -0.00464   -0.00228   -0.01931
  4 Pd   -0.00420    0.01831   -0.03903
  5 Pd    0.02190   -0.01773   -0.04055
  6 Pd    0.00407    0.01090    0.04184
  7 Pd   -0.01478   -0.01598    0.05770
  8 Pd    0.01761    0.05937    0.00638
  9 Pd   -0.01214    0.02286   -0.01428
 10 Au   -0.03541    0.03705   -0.01888
 11 Pd    0.01007    0.01856   -0.05400
 12 Pd   -0.02742    0.03168    0.06289
 13 Pd   -0.02477   -0.02535    0.07853
 14 Pd    0.03233    0.02458    0.02879
 15 Pd    0.03445    0.01306    0.05741
 16 Pd    0.02672    0.00467   -0.04702
 17 Pd   -0.00520    0.02065   -0.04994
 18 Pd   -0.01233   -0.00559   -0.00069
 19 Pd    0.00377    0.02022    0.01805
 20 Pd    0.01752    0.01399    0.00758
 21 Au    0.03243    0.02483    0.05145
 22 Pd   -0.03433    0.02419    0.01751
 23 Au   -0.02829    0.02828    0.01108
 24 Pd    0.03953   -0.01150   -0.00505
 25 Pd    0.02920   -0.02951    0.03066
 26 Pd   -0.00789   -0.00103   -0.01009
 27 Pd   -0.05019    0.04640    0.00686
 28 Pd    0.02755   -0.03222   -0.04520
 29 Pd    0.01066   -0.01324   -0.05073
 30 Au   -0.00357   -0.01934    0.02265
 31 Au    0.02617    0.01292    0.01488
 32 Pd   -0.06216   -0.02982   -0.01294
 33 Pd   -0.04236    0.03668    0.00452
 34 Au    0.00969   -0.02788   -0.08504
 35 Au   -0.07026    0.03180   -0.04563
 36 Au    0.02649   -0.04020    0.06988
 37 Pd    0.03174    0.03465    0.05909
 38 Au   -0.00340   -0.04916    0.02783
 39 Pd    0.00033   -0.06439   -0.00033
 40 Pd   -0.00658   -0.03041   -0.04421
 41 Pd    0.02538   -0.03659   -0.07246
 42 Pd    0.00755   -0.00067    0.01524
 43 Pd    0.00969   -0.02144    0.00339
 44 Au    0.04792   -0.03766    0.06102
 45 Pd    0.01149   -0.05707    0.00229
 46 Au   -0.02394    0.02950   -0.02527
 47 Pd   -0.03231    0.01620    0.00207

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.337814    0.007871   10.069012    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109243    2.172977   10.090837    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591518    4.018664   10.796145    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794119    1.834570   10.832491    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266453    3.670750   11.481788    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460686    1.496296   11.502251    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949534    3.292920   12.458790    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174595    1.130905   12.464145    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681848    2.913047   13.265028    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893492    0.754695   13.262109    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.366905    2.555094   14.065357    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566128    0.391406   14.080413    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.100026    2.174797   14.924836    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306646    0.024276   14.942678    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796068    1.827588   15.731791    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570841    4.002481   15.756669    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498203    1.427985   16.549992    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317539    3.619038   16.570797    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209847    1.070651   17.448861    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979599    3.266648   17.427725    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884849    0.723444   18.171522    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.634001    2.939412   18.296940    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553343    0.357488   18.947010    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.399644    2.518824   19.024087    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874266    4.333830   10.050635    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.703454    6.567018   10.049245    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184061    8.435299   10.827761    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386285    6.224480   10.802652    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837588    8.100051   11.495964    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.039029    5.874798   11.469671    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.542905    7.742309   12.457436    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.731962    5.486212   12.440597    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280975    7.346979   13.241009    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494278    5.114195   13.235812    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.954554    6.990887   14.061415    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.189772    4.750958   14.048890    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.668684    6.594081   14.979493    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878040    4.349714   14.945560    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.405354    6.232879   15.758171    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.183571    8.456980   15.736091    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.126202    5.847602   16.565493    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875789    8.066498   16.553709    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.753114    5.503178   17.469227    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573038    7.725468   17.489724    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.437464    5.176046   18.328119    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.293297    7.361229   18.204240    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.205776    4.788006   19.027806    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.961890    7.014875   18.942573    ( 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 08:19:18  -137.909748  -2.34
iter:   2 08:20:34  -139.794583  -2.42  -2.33
iter:   3 08:21:50  -138.235514  -2.68  -2.09
iter:   4 08:23:06  -137.232861  -3.50  -2.27
iter:   5 08:24:22  -137.224904  -4.09  -3.07
iter:   6 08:25:38  -137.217984c -4.49  -3.10
iter:   7 08:26:54  -137.214309c -4.72  -3.23
iter:   8 08:28:10  -137.213917c -4.96  -3.39
iter:   9 08:29:26  -137.213347c -5.21  -3.46
iter:  10 08:30:42  -137.212715c -5.32  -3.51
iter:  11 08:31:58  -137.212677c -5.61  -3.67
iter:  12 08:33:15  -137.211984c -5.95  -3.83
iter:  13 08:34:20  -137.212237c -5.96  -3.82
iter:  14 08:35:25  -137.212147c -6.04  -4.03c
iter:  15 08:36:28  -137.212083c -6.48  -4.19c
iter:  16 08:37:29  -137.212057c -6.58  -4.26c
iter:  17 08:38:35  -137.211838c -6.71  -4.31c
iter:  18 08:39:42  -137.211885c -7.22  -4.36c
iter:  19 08:40:46  -137.211900c -7.44c -4.52c

Converged after 19 iterations.

Dipole moment: (-152.672938, 0.981810, -0.084156) |e|*Ang

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

Kinetic:       -241.097867
Potential:      +40.843429
External:        +0.000000
XC:             +67.527486
Entropy (-ST):   -2.456538
Local:           -3.256679
--------------------------
Free energy:   -138.440170
Extrapolated:  -137.211900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43062    1.58636
  0   355     -0.38452    1.41497
  0   356     -0.36835    1.34589
  0   357     -0.35681    1.29412

  1   354     -0.36615    1.33616
  1   355     -0.34892    1.25764
  1   356     -0.30869    1.06236
  1   357     -0.28944    0.96619


Fermi level: -0.29620

No gap

Forces in eV/Ang:
  0 Pd   -0.01426   -0.02106   -0.00613
  1 Pd    0.00269   -0.00807   -0.03084
  2 Pd   -0.01298    0.00375    0.01184
  3 Pd    0.01240   -0.01965   -0.00132
  4 Pd    0.00039    0.00436    0.01024
  5 Pd    0.01931   -0.00579    0.00810
  6 Pd    0.01028    0.00784    0.01018
  7 Pd    0.00480   -0.01224    0.02118
  8 Pd   -0.00334    0.02703    0.01461
  9 Pd   -0.00265   -0.00476    0.02460
 10 Au   -0.01911    0.00855   -0.00775
 11 Pd   -0.01558    0.01373   -0.02463
 12 Pd   -0.00062    0.01629    0.04495
 13 Pd   -0.01356   -0.01127    0.03332
 14 Pd    0.00094    0.00323    0.00242
 15 Pd    0.01502   -0.00266    0.03429
 16 Pd    0.00148   -0.00885   -0.00077
 17 Pd    0.00622   -0.00650   -0.02401
 18 Pd   -0.00951    0.00522   -0.01221
 19 Pd    0.01018    0.02298    0.01041
 20 Pd    0.01002    0.00313   -0.01699
 21 Au    0.00154    0.01113    0.00586
 22 Pd   -0.00305    0.00307   -0.00788
 23 Au   -0.00596    0.00915   -0.00044
 24 Pd    0.01917    0.02494   -0.01016
 25 Pd   -0.00964    0.00555   -0.03081
 26 Pd    0.01235   -0.01170    0.00656
 27 Pd    0.00049    0.01419    0.00550
 28 Pd    0.01608   -0.01598   -0.01055
 29 Pd    0.01362   -0.02179   -0.00067
 30 Au    0.01563    0.01380    0.00953
 31 Au    0.00083   -0.03381   -0.01778
 32 Pd   -0.00958    0.00321    0.01364
 33 Pd   -0.02828    0.00752    0.01114
 34 Au   -0.02957    0.01961   -0.03757
 35 Au   -0.01357    0.01410   -0.03157
 36 Au    0.00834   -0.00926    0.02418
 37 Pd   -0.01001    0.01187    0.02350
 38 Au   -0.00906   -0.00349    0.01431
 39 Pd    0.01717   -0.02944   -0.01837
 40 Pd    0.01130    0.00428   -0.03125
 41 Pd   -0.00605   -0.00740   -0.01283
 42 Pd    0.00669    0.00858    0.01605
 43 Pd   -0.01344   -0.02396   -0.00240
 44 Au    0.01048   -0.00165    0.01753
 45 Pd    0.00354   -0.00536   -0.00787
 46 Au    0.00710   -0.00186   -0.02115
 47 Pd   -0.00452   -0.00595   -0.01252

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.338663    0.005058   10.070201    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111391    2.170497   10.088499    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589076    4.019639   10.796264    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795714    1.832336   10.831880    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265855    3.671740   11.477269    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462852    1.496279   11.497954    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949704    3.294685   12.461756    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173972    1.130582   12.468996    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681644    2.917353   13.266209    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892881    0.754953   13.264223    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.364151    2.557117   14.062251    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.564161    0.392942   14.075083    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.099428    2.177104   14.931607    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304978    0.022552   14.948689    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797516    1.828197   15.733403    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573790    4.001900   15.764011    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499109    1.426931   16.549249    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318448    3.618099   16.567828    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209327    1.070472   17.450164    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980843    3.268619   17.431282    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886077    0.724249   18.169278    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.634331    2.941694   18.301879    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550987    0.358420   18.944923    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.398430    2.519720   19.023832    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877334    4.334148   10.050025    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.704252    6.566109   10.047462    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185689    8.434006   10.828162    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385314    6.226854   10.802455    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.839485    8.097976   11.489624    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.040049    5.872283   11.463435    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.542443    7.744380   12.461182    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.731127    5.483973   12.440782    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278482    7.346858   13.241744    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489981    5.115977   13.236552    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.951587    6.992425   14.053138    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.187036    4.753178   14.042482    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.670177    6.592221   14.984279    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877408    4.351581   14.949792    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.404884    6.230333   15.761532    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186003    8.452369   15.733566    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.128240    5.846639   16.559918    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875781    8.064889   16.549308    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.754204    5.504092   17.474727    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572471    7.722603   17.493314    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.438956    5.175508   18.335205    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.294006    7.359756   18.203858    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.206107    4.789056   19.024912    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.960279    7.016420   18.939774    ( 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 08:42:38  -137.245607  -3.34
iter:   2 08:44:04  -137.226701  -3.92  -3.04
iter:   3 08:45:24  -137.221609c -4.59  -3.27
iter:   4 08:46:43  -137.226662c -4.91  -3.31
iter:   5 08:48:05  -137.216904c -5.29  -3.25
iter:   6 08:49:25  -137.216285c -5.41  -3.68
iter:   7 08:50:47  -137.216062c -5.75  -3.80
iter:   8 08:52:06  -137.216049c -6.00  -3.90
iter:   9 08:53:21  -137.216177c -6.31  -4.07c
iter:  10 08:54:32  -137.216194c -6.35  -4.13c
iter:  11 08:55:43  -137.215984c -6.77  -4.25c
iter:  12 08:56:53  -137.216227c -6.96  -4.23c
iter:  13 08:58:02  -137.216035c -6.94  -4.34c
iter:  14 08:59:09  -137.216034c -7.15  -4.58c
iter:  15 09:00:16  -137.216014c -7.42c -4.74c

Converged after 15 iterations.

Dipole moment: (-152.575985, 1.189378, -0.083365) |e|*Ang

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

Kinetic:       -241.843552
Potential:      +41.476040
External:        +0.000000
XC:             +67.637226
Entropy (-ST):   -2.455137
Local:           -3.258160
--------------------------
Free energy:   -138.443582
Extrapolated:  -137.216014

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43270    1.58730
  0   355     -0.38591    1.41330
  0   356     -0.37087    1.34905
  0   357     -0.35880    1.29499

  1   354     -0.36859    1.33904
  1   355     -0.35071    1.25766
  1   356     -0.30981    1.05900
  1   357     -0.29100    0.96502


Fermi level: -0.29799

No gap

Forces in eV/Ang:
  0 Pd   -0.00929   -0.00857    0.00014
  1 Pd    0.00007   -0.00233    0.00167
  2 Pd    0.00393   -0.00369    0.00640
  3 Pd    0.00322   -0.00812    0.00858
  4 Pd    0.00340   -0.00383    0.00518
  5 Pd    0.00822   -0.00094    0.00918
  6 Pd    0.00812   -0.02391   -0.01229
  7 Pd    0.02040   -0.00061   -0.00051
  8 Pd   -0.01624    0.00272    0.01531
  9 Pd   -0.00882    0.02226    0.00535
 10 Au   -0.00398   -0.00749    0.00647
 11 Pd   -0.00833    0.00687   -0.00218
 12 Pd    0.00455   -0.00267    0.01257
 13 Pd   -0.00229    0.00301    0.01128
 14 Pd    0.00055    0.00876   -0.00336
 15 Pd   -0.00317   -0.00320    0.02086
 16 Pd   -0.00904   -0.00768    0.00004
 17 Pd    0.00239    0.00035   -0.00724
 18 Pd    0.00048   -0.00273   -0.01033
 19 Pd    0.01311    0.01239    0.00977
 20 Pd    0.00274    0.00424   -0.01792
 21 Au   -0.00319    0.00480    0.00132
 22 Pd   -0.00042    0.00054   -0.01071
 23 Au   -0.00138    0.00724   -0.00465
 24 Pd    0.00645    0.00852   -0.01190
 25 Pd   -0.00818    0.01013   -0.01297
 26 Pd    0.00558   -0.00426    0.00854
 27 Pd    0.00312    0.00081    0.00949
 28 Pd    0.01693   -0.01129   -0.00687
 29 Pd    0.00439   -0.01163   -0.00520
 30 Au    0.00415   -0.00650   -0.00871
 31 Au    0.00760   -0.00079   -0.01141
 32 Pd   -0.02042    0.00890    0.00412
 33 Pd   -0.01715    0.01283    0.00776
 34 Au    0.01105    0.00343   -0.01912
 35 Au   -0.00878    0.00080   -0.00882
 36 Au   -0.01821   -0.00268   -0.00560
 37 Pd    0.00228    0.00522    0.00754
 38 Au   -0.00048   -0.00078    0.00678
 39 Pd   -0.00628   -0.00012   -0.00273
 40 Pd    0.00081    0.00531   -0.01327
 41 Pd   -0.00159    0.00250   -0.00864
 42 Pd    0.00978    0.00272    0.01331
 43 Pd   -0.00887   -0.01510    0.00307
 44 Au    0.00253    0.00452    0.01367
 45 Pd   -0.00107    0.00353   -0.01013
 46 Au    0.00862   -0.00478   -0.01823
 47 Pd    0.00102   -0.00723   -0.01135

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.668    36.668   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    152.711   152.711   1.5% ||
Hamiltonian:                                33.132     0.249   0.0% |
 Atomic:                                    11.483     9.990   0.1% |
  XC Correction:                             1.494     1.494   0.0% |
 Calculate atomic Hamiltonians:             14.340    14.340   0.1% |
 Communicate:                                0.090     0.090   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.066     0.066   0.0% |
 XC 3D grid:                                 6.901     6.901   0.1% |
LCAO initialization:                       110.260     0.311   0.0% |
 LCAO eigensolver:                           8.164     0.001   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.686     0.686   0.0% |
  Potential matrix:                          7.333     7.333   0.1% |
  Sum over cells:                            0.055     0.055   0.0% |
 LCAO to grid:                             100.654   100.654   1.0% |
 Set positions (LCAO WFS):                   1.132     0.244   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.612     0.612   0.0% |
  ST tci:                                    0.218     0.218   0.0% |
  mktci:                                     0.055     0.055   0.0% |
PWDescriptor:                                0.855     0.855   0.0% |
Redistribute:                                0.043     0.043   0.0% |
SCF-cycle:                                9852.712   205.024   2.0% ||
 Davidson:                                8328.849  1452.864  14.2% |-----|
  Apply H:                                 873.657   858.866   8.4% |--|
   HMM T:                                   14.791    14.791   0.1% |
  Subspace diag:                          1423.088     0.041   0.0% |
   calc_h_matrix:                         1081.128   227.378   2.2% ||
    Apply H:                               853.750   836.867   8.2% |--|
     HMM T:                                 16.882    16.882   0.2% |
   diagonalize:                             37.782    37.782   0.4% |
   rotate_psi:                             304.137   304.137   3.0% ||
  calc. matrices:                         3172.440  1419.049  13.9% |-----|
   Apply H:                               1753.391  1722.975  16.8% |------|
    HMM T:                                  30.416    30.416   0.3% |
  diagonalize:                             822.778   822.778   8.0% |--|
  rotate_psi:                              584.023   584.023   5.7% |-|
 Density:                                  834.051     0.007   0.0% |
  Atomic density matrices:                   2.748     2.748   0.0% |
  Mix:                                     340.590   340.590   3.3% ||
  Multipole moments:                         0.164     0.164   0.0% |
  Pseudo density:                          490.542   490.535   4.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              453.461     2.248   0.0% |
  Atomic:                                   73.709    47.957   0.5% |
   XC Correction:                           25.752    25.752   0.3% |
  Calculate atomic Hamiltonians:           246.601   246.601   2.4% ||
  Communicate:                               0.286     0.286   0.0% |
  Poisson:                                   1.246     1.246   0.0% |
  XC 3D grid:                              129.371   129.371   1.3% ||
 Orthonormalize:                            31.326     0.003   0.0% |
  calc_s_matrix:                             4.215     4.215   0.0% |
  inverse-cholesky:                          1.688     1.688   0.0% |
  projections:                              18.974    18.974   0.2% |
  rotate_psi_s:                              6.446     6.446   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      48.609    48.609   0.5% |
-------------------------------------------------------------------
Total:                                             10234.993 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 09:00:44 2023
