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

User:   lacmarco@node030.cluster
Date:   Fri Mar 24 15:46:24 2023
Arch:   x86_64
Pid:    75875
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: -10001714.413917

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: 224.52 MiB
  Calculator: 698.01 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: 607.70 MiB
      Arrays psit_nG: 278.47 MiB
      Eigensolver: 310.93 MiB
      Projections: 2.89 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: 549
Number of bands in calculation: 438
Number of valence electrons: 723
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 Au     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 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 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 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    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 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:50:12  -178.472016
iter:   2 15:51:19  -166.852228  -1.32  -1.21
iter:   3 15:52:27  -165.685757  -1.48  -1.27
iter:   4 15:53:39  -201.579892  -0.80  -1.29
iter:   5 15:54:48  -161.171105  -0.69  -1.26
iter:   6 15:55:57  -145.603867  -1.73  -1.71
iter:   7 15:57:05  -140.801437  -1.72  -1.80
iter:   8 15:58:09  -141.027361  -2.50  -1.81
iter:   9 15:59:08  -140.260849  -2.20  -1.87
iter:  10 16:00:08  -138.234316  -2.45  -1.95
iter:  11 16:01:09  -138.005195  -2.51  -2.09
iter:  12 16:02:09  -138.003574c -3.03  -2.17
iter:  13 16:03:09  -137.829691c -3.32  -2.23
iter:  14 16:04:09  -137.821140c -3.04  -2.32
iter:  15 16:05:09  -137.822278c -3.29  -2.45
iter:  16 16:06:09  -137.723966c -4.08  -2.50
iter:  17 16:07:09  -137.706522c -3.92  -2.67
iter:  18 16:08:09  -137.690659c -3.90  -2.75
iter:  19 16:09:08  -137.689657c -4.14  -2.92
iter:  20 16:10:08  -137.686006c -4.36  -2.99
iter:  21 16:11:08  -137.687314c -4.98  -3.15
iter:  22 16:12:08  -137.696234c -5.02  -3.21
iter:  23 16:13:08  -137.685055c -4.98  -3.11
iter:  24 16:14:08  -137.683786c -5.07  -3.34
iter:  25 16:15:08  -137.683790c -5.56  -3.55
iter:  26 16:16:09  -137.683677c -5.90  -3.71
iter:  27 16:17:09  -137.683733c -5.73  -3.84
iter:  28 16:18:10  -137.685426c -5.99  -3.98
iter:  29 16:19:10  -137.683475c -6.32  -3.61
iter:  30 16:20:10  -137.683436c -6.54  -4.20c
iter:  31 16:21:09  -137.683422c -6.83  -4.38c
iter:  32 16:22:09  -137.683393c -7.41c -4.44c

Converged after 32 iterations.

Dipole moment: (-157.294254, -0.088562, 0.055495) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -224.641043
Potential:      +19.352650
External:        +0.000000
XC:             +72.653384
Entropy (-ST):   -2.729332
Local:           -3.683718
--------------------------
Free energy:   -139.048059
Extrapolated:  -137.683393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.39244    1.51658
  0   360     -0.37388    1.44535
  0   361     -0.36562    1.41161
  0   362     -0.34908    1.34067

  1   359     -0.32627    1.23628
  1   360     -0.31768    1.19535
  1   361     -0.29958    1.10698
  1   362     -0.29425    1.08056


Fermi level: -0.27811

No gap

Forces in eV/Ang:
  0 Pd    0.14794   -0.09528    0.18210
  1 Au    0.01106    0.00990   -0.08608
  2 Pd   -0.11472    0.13009    0.05427
  3 Pd    0.06362    0.08340   -0.03323
  4 Pd    0.01805    0.29687   -0.30263
  5 Au   -0.19971    0.15809   -0.88744
  6 Pd   -0.01376    0.30372    0.00615
  7 Pd    0.05870    0.01460   -0.05758
  8 Pd   -0.13130    0.18398    0.06494
  9 Au    0.09895    0.03571   -0.17569
 10 Au    0.09627    0.12566    0.31288
 11 Pd   -0.17279    0.01882    0.33524
 12 Pd    0.00397    0.22742    0.04488
 13 Pd    0.05625    0.06844    0.13212
 14 Pd    0.09768    0.21601    0.13072
 15 Pd   -0.06972   -0.21967   -0.14701
 16 Pd    0.00674   -0.11516    0.21420
 17 Pd    0.21882   -0.09412    0.10124
 18 Pd   -0.05631    0.03695    0.36144
 19 Pd   -0.05314   -0.13435    0.24816
 20 Pd    0.06774    0.05499   -0.03322
 21 Pd    0.00818   -0.25232   -0.05072
 22 Pd   -0.06277    0.08065   -0.46877
 23 Pd   -0.03974   -0.04820   -0.44814
 24 Pd    0.10934    0.03942    0.43624
 25 Pd    0.02201   -0.18825    0.34130
 26 Pd    0.02451   -0.21480    0.03505
 27 Pd    0.06593   -0.05793    0.04927
 28 Pd   -0.22113   -0.15423   -0.40441
 29 Pd   -0.04235    0.04109   -0.21116
 30 Au    0.09479   -0.11133   -0.27753
 31 Pd   -0.18901   -0.16623   -0.21323
 32 Pd    0.07224   -0.27507   -0.10191
 33 Pd    0.14944   -0.07867   -0.07572
 34 Pd   -0.02410   -0.23020   -0.03194
 35 Pd    0.13070    0.12797    0.08719
 36 Au   -0.01310    0.04040   -0.10196
 37 Pd   -0.18688   -0.19574   -0.23542
 38 Pd    0.12960   -0.01936   -0.11821
 39 Au   -0.12273   -0.05632    0.20748
 40 Pd   -0.04129   -0.18300    0.07467
 41 Pd    0.08422    0.17571    0.20886
 42 Au   -0.23287   -0.07747    0.76788
 43 Pd    0.10631    0.30362    0.36562
 44 Au    0.11254    0.03634    0.47101
 45 Pd    0.05479    0.01035    0.00707
 46 Pd    0.01642    0.03988   -0.42273
 47 Pd   -0.13677    0.10562   -0.34202

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295680   -0.009528   10.018210    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077178    2.199635    9.991392    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576635    4.043858   10.824814    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799283    1.840544   10.816063    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282691    3.694096   11.608511    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.465728    1.481572   11.550029    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972289    3.328339   12.458775    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.184349    1.100782   12.452402    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677383    2.949925   13.284041    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905223    0.736453   13.259977    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.392920    2.577652   14.128221    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570828    0.368323   14.130457    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076469    2.221387   14.920808    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286511    0.006844   14.929532    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802689    1.853805   15.748779    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581135    4.008882   15.721006    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486373    1.454247   16.576513    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302768    3.654996   16.565217    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172848    1.103018   17.410624    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968351    3.284532   17.399295    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902101    0.738381   18.190544    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691331    2.906295   18.188794    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581829    0.374506   18.966376    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379318    2.560266   18.968439    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882192    4.401232   10.043624    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668646    6.577110   10.034130    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180930    8.406660   10.822891    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389886    6.223701   10.824314    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849146    8.046275   11.598332    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071837    5.867163   11.617658    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.573517    7.684125   12.430407    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749950    5.479990   12.436837    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288110    7.301310   13.267356    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500643    5.122304   13.269974    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971255    6.939356   14.093740    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191549    4.776528   14.105652    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.665134    6.599975   14.906124    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852570    4.377717   14.892778    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.396252    6.227558   15.723885    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.166206    8.422507   15.756454    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071943    5.844753   16.562560    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879681    8.079270   16.575979    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.745565    5.488865   17.451268    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574668    7.725619   17.411042    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.496954    5.133806   18.240967    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286365    7.329852   18.194573    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.180121    4.767719   18.970980    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.959988    6.972938   18.979051    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:23:38  -144.606667  -1.42
iter:   2 16:24:39  -155.119292  -1.52  -1.86
iter:   3 16:25:39  -142.523128  -1.85  -1.69
iter:   4 16:26:37  -138.661794  -2.52  -1.98
iter:   5 16:27:38  -138.495705  -2.79  -2.34
iter:   6 16:28:39  -138.092343  -3.32  -2.33
iter:   7 16:29:40  -138.059051  -3.61  -2.69
iter:   8 16:30:42  -138.038965c -3.90  -2.78
iter:   9 16:31:43  -138.047347c -4.08  -2.91
iter:  10 16:32:43  -138.030640c -4.56  -2.91
iter:  11 16:33:44  -138.029281c -5.00  -3.08
iter:  12 16:34:45  -138.028936c -4.62  -3.13
iter:  13 16:35:46  -138.025586c -4.84  -3.17
iter:  14 16:36:46  -138.025554c -5.13  -3.37
iter:  15 16:37:46  -138.025328c -5.46  -3.39
iter:  16 16:38:46  -138.026060c -5.57  -3.48
iter:  17 16:39:47  -138.024527c -5.62  -3.42
iter:  18 16:40:47  -138.023920c -5.61  -3.70
iter:  19 16:41:47  -138.024261c -5.77  -3.78
iter:  20 16:42:47  -138.023763c -6.27  -3.86
iter:  21 16:43:39  -138.023866c -6.46  -3.99
iter:  22 16:44:31  -138.023761c -6.57  -4.00
iter:  23 16:45:23  -138.023803c -6.70  -4.08c
iter:  24 16:46:15  -138.023686c -6.86  -4.13c
iter:  25 16:47:07  -138.023754c -7.21  -4.24c
iter:  26 16:48:00  -138.023660c -7.18  -4.28c
iter:  27 16:48:52  -138.023752c -7.19  -4.33c
iter:  28 16:49:44  -138.023736c -7.25  -4.37c
iter:  29 16:50:37  -138.023767c -7.61c -4.53c

Converged after 29 iterations.

Dipole moment: (-158.433485, 0.450109, 0.052575) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -234.127414
Potential:      +27.757074
External:        +0.000000
XC:             +73.345025
Entropy (-ST):   -2.722730
Local:           -3.637086
--------------------------
Free energy:   -139.385132
Extrapolated:  -138.023767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.39798    1.51199
  0   360     -0.37954    1.44081
  0   361     -0.36759    1.39142
  0   362     -0.35382    1.33159

  1   359     -0.33180    1.23031
  1   360     -0.32302    1.18834
  1   361     -0.30245    1.08757
  1   362     -0.29805    1.06569


Fermi level: -0.28489

No gap

Forces in eV/Ang:
  0 Pd    0.15822   -0.07876    0.05183
  1 Au    0.04659   -0.01148   -0.00092
  2 Pd   -0.00786    0.07627    0.01777
  3 Pd   -0.06036    0.03816   -0.04642
  4 Pd   -0.00139    0.06147   -0.13801
  5 Au   -0.01967    0.05623   -0.28196
  6 Pd   -0.14197    0.03126   -0.03540
  7 Pd   -0.07628    0.10100    0.03094
  8 Pd    0.06369   -0.01140   -0.03448
  9 Au   -0.00256   -0.01276    0.05333
 10 Au   -0.00617   -0.08615   -0.15416
 11 Pd    0.02076    0.06230   -0.06338
 12 Pd    0.07744   -0.01926    0.02164
 13 Pd    0.01669    0.02369    0.00770
 14 Pd   -0.07248    0.03878    0.01104
 15 Pd   -0.07232    0.11467    0.13863
 16 Pd    0.08030   -0.01204   -0.02961
 17 Pd    0.02454   -0.00873    0.03170
 18 Pd    0.05155   -0.00256    0.24822
 19 Pd    0.03214   -0.11699    0.17636
 20 Pd   -0.04084    0.05463    0.01586
 21 Pd    0.00616   -0.01402   -0.00613
 22 Pd   -0.04633    0.03653   -0.14707
 23 Pd   -0.02162   -0.03197   -0.22129
 24 Pd    0.01915   -0.00055    0.17120
 25 Pd    0.02028   -0.12280    0.11101
 26 Pd    0.00269   -0.08092   -0.02325
 27 Pd    0.07348   -0.06241   -0.07273
 28 Pd   -0.05199   -0.04767   -0.20227
 29 Pd   -0.05039    0.02744   -0.19043
 30 Au   -0.12032    0.14037    0.08703
 31 Pd   -0.04348    0.05674    0.06612
 32 Pd    0.06561   -0.03391    0.00826
 33 Pd    0.03049   -0.05757   -0.00411
 34 Pd    0.00198   -0.02416    0.02901
 35 Pd    0.01747    0.02327   -0.00647
 36 Au   -0.02303   -0.10235    0.13526
 37 Pd    0.01365    0.03009    0.11079
 38 Pd   -0.08249   -0.09757    0.04564
 39 Au    0.04893    0.08082   -0.04761
 40 Pd    0.09192   -0.06917   -0.06840
 41 Pd    0.02181   -0.07793   -0.03492
 42 Au    0.09118   -0.09044    0.28139
 43 Pd    0.09416   -0.02665    0.18200
 44 Au   -0.09091    0.06665    0.11440
 45 Pd   -0.02054    0.02324    0.03824
 46 Pd    0.04237    0.01768   -0.20296
 47 Pd   -0.15963    0.13745   -0.14452

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319465   -0.021889   10.029219    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.083399    2.198405    9.989202    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572868    4.056738   10.828392    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793100    1.847429   10.809329    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282948    3.709101   11.583584    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.458405    1.492566   11.492623    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953812    3.339647   12.454400    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176013    1.114042   12.454970    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682362    2.952898   13.281197    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.907278    0.735682   13.262564    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.394450    2.569665   14.116051    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569321    0.376739   14.130427    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086463    2.224401   14.924655    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289999    0.011520   14.933697    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795776    1.863962   15.753337    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570212    4.018249   15.735186    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496799    1.449935   16.577886    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311173    3.651614   16.571706    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178082    1.103580   17.451052    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971179    3.266345   17.427813    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898512    0.746688   18.191772    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692315    2.898427   18.186789    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574396    0.381118   18.936291    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375598    2.555019   18.929364    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887273    4.402111   10.076009    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671768    6.556883   10.056537    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181863    8.391145   10.820764    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400865    6.214330   10.816205    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837177    8.036468   11.562741    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064376    5.871659   11.588234    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.560420    7.699386   12.434848    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.739842    5.483239   12.440153    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298236    7.290353   13.265958    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508139    5.113051   13.267625    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970927    6.930725   14.096678    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.196929    4.782583   14.106924    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.661875    6.587866   14.920958    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.849814    4.376850   14.901270    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388829    6.214621   15.726873    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.169504    8.431481   15.755364    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.082697    5.831506   16.555615    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884496    8.073540   16.576544    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.751612    5.475441   17.505723    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.589263    7.729523   17.443107    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.488044    5.143200   18.266930    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285059    7.333071   18.199631    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.185932    4.770938   18.934860    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.936292    6.993049   18.952344    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:51:54  -140.581256  -1.85
iter:   2 16:52:47  -148.160472  -1.85  -2.06
iter:   3 16:53:39  -139.918791  -2.21  -1.82
iter:   4 16:54:32  -138.325236  -2.91  -2.18
iter:   5 16:55:25  -138.232232  -3.31  -2.61
iter:   6 16:56:17  -138.163429c -3.90  -2.67
iter:   7 16:57:21  -138.145932c -4.26  -2.92
iter:   8 16:58:29  -138.142152c -4.23  -3.07
iter:   9 16:59:37  -138.141116c -4.72  -3.22
iter:  10 17:00:45  -138.143335c -5.07  -3.31
iter:  11 17:01:53  -138.143667c -5.14  -3.29
iter:  12 17:03:00  -138.138841c -4.78  -3.32
iter:  13 17:04:08  -138.138771c -5.54  -3.65
iter:  14 17:05:16  -138.138518c -5.92  -3.76
iter:  15 17:06:24  -138.138330c -5.75  -3.81
iter:  16 17:07:32  -138.138234c -6.01  -4.06c
iter:  17 17:08:39  -138.138279c -6.52  -4.20c
iter:  18 17:09:47  -138.138281c -6.88  -4.24c
iter:  19 17:10:55  -138.138429c -6.97  -4.27c
iter:  20 17:12:03  -138.138260c -6.92  -4.15c
iter:  21 17:13:11  -138.138327c -7.13  -4.39c
iter:  22 17:14:17  -138.138281c -7.30  -4.51c
iter:  23 17:15:25  -138.138307c -7.62c -4.57c

Converged after 23 iterations.

Dipole moment: (-157.466938, 0.867676, 0.051798) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -235.189349
Potential:      +28.470096
External:        +0.000000
XC:             +73.601160
Entropy (-ST):   -2.708396
Local:           -3.666016
--------------------------
Free energy:   -139.492505
Extrapolated:  -138.138307

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.40602    1.51039
  0   360     -0.38903    1.44486
  0   361     -0.37298    1.37825
  0   362     -0.35985    1.32067

  1   359     -0.33653    1.21250
  1   360     -0.33054    1.18374
  1   361     -0.30930    1.07946
  1   362     -0.30267    1.04646


Fermi level: -0.29337

No gap

Forces in eV/Ang:
  0 Pd    0.10441   -0.07398    0.01504
  1 Au    0.02432   -0.03976    0.00089
  2 Pd    0.03295    0.00683    0.00345
  3 Pd   -0.07252   -0.02300    0.00480
  4 Pd   -0.01442   -0.04274   -0.06788
  5 Au    0.02244   -0.00606   -0.12271
  6 Pd   -0.06095   -0.05623    0.06040
  7 Pd   -0.02506    0.03296    0.00865
  8 Pd    0.01578   -0.02972   -0.02523
  9 Au   -0.00425   -0.00008   -0.03678
 10 Au   -0.02685    0.00980   -0.09560
 11 Pd    0.02613   -0.00981   -0.11199
 12 Pd   -0.01717   -0.02177    0.03575
 13 Pd    0.01873   -0.04979    0.04035
 14 Pd    0.01111   -0.02875   -0.03097
 15 Pd    0.03671    0.02147    0.08056
 16 Pd    0.04390    0.00396   -0.20769
 17 Pd   -0.04676   -0.01525   -0.14399
 18 Pd    0.07853   -0.05123    0.07932
 19 Pd    0.03891   -0.03018    0.08545
 20 Pd   -0.04381    0.00960    0.02487
 21 Pd    0.01285    0.03341    0.03285
 22 Pd   -0.03906   -0.00168    0.01684
 23 Pd   -0.02976    0.02954   -0.00432
 24 Pd   -0.01759   -0.01313   -0.00954
 25 Pd    0.05045   -0.02048    0.00430
 26 Pd   -0.00559    0.04382   -0.00617
 27 Pd   -0.02753    0.01818   -0.02853
 28 Pd   -0.00911    0.04463   -0.06895
 29 Pd   -0.01326    0.00908   -0.08919
 30 Au   -0.04810    0.06541    0.13808
 31 Pd    0.00661    0.08197    0.20838
 32 Pd   -0.04465    0.05050    0.01437
 33 Pd   -0.03160    0.04087    0.02248
 34 Pd    0.03782    0.06530   -0.02698
 35 Pd   -0.04285   -0.05834   -0.03529
 36 Au    0.00326    0.00660    0.11167
 37 Pd    0.05565    0.02534    0.11981
 38 Pd   -0.01812   -0.00871    0.06971
 39 Au   -0.00346   -0.02923    0.00064
 40 Pd    0.07774    0.02088   -0.10204
 41 Pd    0.03042   -0.09080   -0.13812
 42 Au    0.02019   -0.00261    0.13594
 43 Pd    0.03570   -0.06707    0.04471
 44 Au   -0.02170    0.02357    0.06884
 45 Pd   -0.02517    0.00840   -0.02753
 46 Pd    0.00451    0.02578   -0.03228
 47 Pd   -0.10238    0.09391   -0.03187

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.343360   -0.037249   10.037154    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.088888    2.192677    9.987522    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574715    4.063491   10.830711    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781958    1.847557   10.807391    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281281    3.711857   11.562368    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.456581    1.497296   11.445953    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939301    3.339443   12.461353    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170626    1.123036   12.456255    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684468    2.952118   13.277640    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.908617    0.735876   13.256119    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.392482    2.570026   14.102973    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570225    0.378351   14.119307    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087386    2.225278   14.931376    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294411    0.007067   14.942261    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796309    1.866044   15.752220    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570835    4.021432   15.748956    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506278    1.447622   16.552545    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310252    3.647232   16.555326    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189836    1.097199   17.479596    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976758    3.254619   17.451909    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892200    0.751389   18.195160    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694501    2.897264   18.190005    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565836    0.384048   18.922925    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369807    2.556766   18.910450    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887889    4.401095   10.090709    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679981    6.545143   10.068704    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181709    8.389416   10.819676    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401471    6.213060   10.810294    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.829249    8.037464   11.536639    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059607    5.874880   11.563801    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.550791    7.711881   12.451709    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.735080    5.493427   12.467115    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296297    7.290247   13.266183    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508123    5.114671   13.268990    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975706    6.933974   14.093519    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.194447    4.778159   14.103599    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.661103    6.585373   14.939782    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.854187    4.377561   14.917465    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385591    6.208998   15.735903    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.168535    8.429653   15.757737    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096317    5.827766   16.540315    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891297    8.061459   16.560424    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.753377    5.469760   17.551736    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.600229    7.725437   17.464251    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.483617    5.149933   18.290754    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281878    7.335396   18.197577    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.188638    4.776023   18.913386    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.912845    7.013779   18.934993    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:17:05  -138.687947  -2.15
iter:   2 17:18:13  -141.685345  -2.44  -2.41
iter:   3 17:19:21  -138.607418  -2.77  -2.03
iter:   4 17:20:29  -138.216303  -3.48  -2.48
iter:   5 17:21:37  -138.217277  -3.93  -2.99
iter:   6 17:22:36  -138.204096c -4.41  -3.00
iter:   7 17:23:33  -138.199465c -4.59  -3.14
iter:   8 17:24:33  -138.198885c -4.69  -3.30
iter:   9 17:25:32  -138.198574c -5.12  -3.44
iter:  10 17:26:32  -138.199787c -5.26  -3.50
iter:  11 17:27:31  -138.197648c -5.45  -3.43
iter:  12 17:28:31  -138.196919c -5.37  -3.71
iter:  13 17:29:31  -138.196710c -6.00  -3.71
iter:  14 17:30:31  -138.196708c -6.31  -3.91
iter:  15 17:31:30  -138.196587c -6.44  -3.97
iter:  16 17:32:30  -138.196603c -6.35  -4.00
iter:  17 17:33:29  -138.196648c -6.55  -4.06c
iter:  18 17:34:29  -138.196480c -6.86  -4.20c
iter:  19 17:35:28  -138.196583c -7.05  -4.20c
iter:  20 17:36:29  -138.196664c -6.97  -4.31c
iter:  21 17:37:28  -138.196625c -7.19  -4.44c
iter:  22 17:38:28  -138.196686c -7.43c -4.45c

Converged after 22 iterations.

Dipole moment: (-155.797258, 1.887319, 0.049036) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -237.202042
Potential:      +30.063470
External:        +0.000000
XC:             +73.937236
Entropy (-ST):   -2.694590
Local:           -3.648055
--------------------------
Free energy:   -139.543981
Extrapolated:  -138.196686

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41597    1.51172
  0   360     -0.39911    1.44684
  0   361     -0.38127    1.37267
  0   362     -0.36663    1.30801

  1   359     -0.34552    1.20962
  1   360     -0.33766    1.17176
  1   361     -0.32029    1.08642
  1   362     -0.30933    1.03183


Fermi level: -0.30296

No gap

Forces in eV/Ang:
  0 Pd    0.03158   -0.05904    0.00473
  1 Au   -0.00268   -0.02372   -0.00952
  2 Pd   -0.00381   -0.02118    0.01647
  3 Pd   -0.02050   -0.00832    0.00305
  4 Pd   -0.01568   -0.04481   -0.04004
  5 Au    0.03447   -0.04405   -0.04439
  6 Pd    0.00762   -0.01648    0.05848
  7 Pd   -0.02005   -0.00775    0.00442
  8 Pd   -0.00148   -0.00876   -0.02179
  9 Au   -0.02988   -0.00672    0.00939
 10 Au   -0.03518    0.00270   -0.12356
 11 Pd    0.01485   -0.00651   -0.12151
 12 Pd   -0.01154   -0.04805    0.04861
 13 Pd    0.01782   -0.02332    0.04340
 14 Pd    0.01982   -0.06656   -0.01928
 15 Pd    0.03386    0.00154    0.04879
 16 Pd    0.01074   -0.03988   -0.09240
 17 Pd   -0.01661   -0.00404   -0.06381
 18 Pd    0.01085   -0.01193    0.01395
 19 Pd    0.00660    0.02240    0.03195
 20 Pd    0.00685   -0.00398    0.00186
 21 Pd    0.02243    0.00860    0.02858
 22 Pd   -0.01818   -0.00687   -0.01708
 23 Pd   -0.01972    0.02312    0.00928
 24 Pd   -0.00162    0.00088    0.00294
 25 Pd    0.03212    0.02923    0.02666
 26 Pd    0.00479    0.04256   -0.00757
 27 Pd   -0.04202    0.02805    0.01873
 28 Pd    0.03582    0.03513   -0.03485
 29 Pd    0.00567   -0.00557   -0.01121
 30 Au   -0.01427    0.02733    0.03893
 31 Pd    0.00384    0.02555    0.10037
 32 Pd   -0.03407    0.03918    0.00756
 33 Pd   -0.04111    0.05849    0.02626
 34 Pd   -0.02038    0.05463   -0.07208
 35 Pd   -0.01887   -0.00325   -0.06468
 36 Au    0.04477    0.00858    0.10491
 37 Pd    0.04555   -0.00574    0.09731
 38 Pd    0.01824   -0.00016    0.05490
 39 Au    0.02810   -0.01669   -0.02023
 40 Pd    0.03292    0.00800   -0.05652
 41 Pd    0.01593   -0.00236   -0.06134
 42 Au   -0.02255    0.03810    0.06411
 43 Pd   -0.03044   -0.01572    0.01627
 44 Au    0.02368   -0.01542    0.04127
 45 Pd   -0.02497   -0.01571   -0.01319
 46 Pd   -0.01144    0.01976   -0.01009
 47 Pd   -0.04731    0.05319    0.00858

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.364482   -0.057007   10.044635    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.092006    2.185963    9.984172    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573349    4.065985   10.835602    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772919    1.848041   10.805584    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278015    3.710053   11.539670    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.459099    1.494772   11.401694    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.930856    3.340657   12.473653    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163634    1.128134   12.457689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685207    2.952039   13.272221    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905017    0.734870   13.254405    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.386451    2.569916   14.075626    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571776    0.379650   14.095643    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087728    2.219340   14.943706    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300414    0.002487   14.955087    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799278    1.858701   15.750128    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574422    4.023427   15.765037    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514199    1.438115   16.527463    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310028    3.643418   16.539247    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197313    1.092789   17.504219    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980456    3.249190   17.474750    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890486    0.754641   18.196930    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699570    2.895104   18.195615    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557221    0.385890   18.905443    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362957    2.560195   18.893619    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889563    4.401248   10.106523    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689777    6.540151   10.085032    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182820    8.391695   10.817714    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396967    6.215216   10.809820    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.828396    8.041095   11.510059    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056867    5.876403   11.544496    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.542333    7.724130   12.464632    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.730556    5.501707   12.495184    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291983    7.293112   13.266659    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503383    5.123233   13.273189    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973944    6.941681   14.079997    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192013    4.777742   14.091748    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.667861    6.583732   14.968184    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.862208    4.375418   14.941339    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386810    6.203971   15.749072    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.172865    8.427354   15.756347    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.109594    5.823826   16.523177    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898413    8.056003   16.544435    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.749849    5.470901   17.597804    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.603059    7.723716   17.484573    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.484885    5.152135   18.316059    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276295    7.334329   18.195445    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.189017    4.782487   18.892844    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.889261    7.036346   18.921787    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:39:57  -138.630641  -2.14
iter:   2 17:40:57  -138.563485  -2.66  -2.45
iter:   3 17:41:57  -138.526908c -3.23  -2.53
iter:   4 17:42:57  -138.260572c -3.66  -2.48
iter:   5 17:43:57  -138.227403c -4.25  -2.89
iter:   6 17:44:58  -138.225237c -4.41  -3.11
iter:   7 17:45:58  -138.222545c -4.69  -3.21
iter:   8 17:46:57  -138.221444c -4.66  -3.32
iter:   9 17:47:58  -138.221022c -5.14  -3.51
iter:  10 17:48:58  -138.221516c -5.24  -3.62
iter:  11 17:49:59  -138.222043c -5.37  -3.56
iter:  12 17:50:59  -138.220412c -5.63  -3.46
iter:  13 17:51:59  -138.219986c -6.05  -3.88
iter:  14 17:52:59  -138.220023c -6.23  -3.94
iter:  15 17:53:59  -138.220050c -6.22  -4.06c
iter:  16 17:55:00  -138.220007c -6.55  -4.22c
iter:  17 17:56:00  -138.219969c -6.70  -4.25c
iter:  18 17:57:00  -138.220081c -6.86  -4.13c
iter:  19 17:58:00  -138.219994c -7.04  -4.37c
iter:  20 17:59:00  -138.220044c -7.21  -4.47c
iter:  21 18:00:00  -138.220072c -7.33  -4.56c
iter:  22 18:01:00  -138.220075c -7.63c -4.67c

Converged after 22 iterations.

Dipole moment: (-154.289893, 3.211185, 0.046594) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -238.173285
Potential:      +30.788016
External:        +0.000000
XC:             +74.150037
Entropy (-ST):   -2.681457
Local:           -3.644114
--------------------------
Free energy:   -139.560804
Extrapolated:  -138.220075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.42529    1.51016
  0   360     -0.40919    1.44821
  0   361     -0.39106    1.37294
  0   362     -0.37438    1.29901

  1   359     -0.35571    1.21179
  1   360     -0.34460    1.15817
  1   361     -0.33239    1.09813
  1   362     -0.31526    1.01281


Fermi level: -0.31270

No gap

Forces in eV/Ang:
  0 Pd   -0.04838   -0.00636   -0.03365
  1 Au   -0.01661    0.00574    0.00507
  2 Pd   -0.02591   -0.03885    0.03012
  3 Pd    0.02769    0.00085    0.01936
  4 Pd   -0.00539   -0.02092    0.00828
  5 Au    0.01504   -0.04163    0.00896
  6 Pd    0.05063   -0.00997    0.02982
  7 Pd    0.02168   -0.03580    0.00028
  8 Pd   -0.02676    0.00316    0.01346
  9 Au   -0.02801    0.02009   -0.00336
 10 Au   -0.01124    0.01583   -0.03853
 11 Pd   -0.00439   -0.01686   -0.06530
 12 Pd   -0.02881   -0.01375    0.01784
 13 Pd    0.00478    0.00758   -0.00231
 14 Pd    0.04548   -0.03887   -0.00828
 15 Pd    0.03287   -0.04667   -0.00055
 16 Pd   -0.01378   -0.00328   -0.00673
 17 Pd   -0.00603   -0.01179   -0.02574
 18 Pd   -0.04232    0.01985   -0.06172
 19 Pd   -0.00348    0.05157   -0.04139
 20 Pd    0.02134    0.00307   -0.02525
 21 Pd    0.00540    0.01496   -0.01514
 22 Pd    0.01290   -0.00971    0.00269
 23 Pd    0.00273   -0.00449    0.01913
 24 Pd    0.00909    0.00779    0.00591
 25 Pd   -0.00900    0.04628    0.01213
 26 Pd    0.02940    0.02613    0.00870
 27 Pd   -0.01363   -0.00677    0.06331
 28 Pd    0.03798    0.01704    0.01978
 29 Pd    0.01323   -0.00577    0.05682
 30 Au    0.01818   -0.02954    0.01376
 31 Pd    0.01697   -0.01420   -0.00158
 32 Pd   -0.03308    0.02541    0.00035
 33 Pd   -0.03283    0.03788    0.02844
 34 Pd    0.00171    0.00384   -0.04659
 35 Pd    0.00021    0.00996   -0.03806
 36 Au    0.01098    0.01748    0.02030
 37 Pd    0.02072   -0.01712    0.02069
 38 Pd    0.05598    0.00515    0.01549
 39 Au    0.02451   -0.03380    0.00972
 40 Pd   -0.01723    0.02136   -0.00268
 41 Pd   -0.02138    0.03653   -0.01224
 42 Au   -0.01867    0.04343   -0.00154
 43 Pd   -0.05812    0.00008   -0.01235
 44 Au   -0.00506   -0.01916   -0.00895
 45 Pd   -0.01864   -0.01260   -0.01470
 46 Pd   -0.00995    0.00961    0.02602
 47 Pd    0.02395   -0.01619    0.03847

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.359566   -0.057485   10.041015    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.090383    2.186417    9.984830    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571198    4.061913   10.838317    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775337    1.847874   10.807501    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277420    3.707175   11.541183    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.461135    1.490303   11.404867    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935743    3.338911   12.476604    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165479    1.124664   12.457860    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683007    2.951852   13.273260    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.902046    0.736630   13.254582    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.385047    2.571108   14.070911    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571840    0.377986   14.088356    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084969    2.217319   14.945397    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300759    0.002954   14.954661    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803360    1.854280   15.748966    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577795    4.019585   15.765425    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512870    1.437960   16.526103    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308863    3.642562   16.536440    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193478    1.094536   17.497422    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980251    3.254497   17.470233    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892374    0.754738   18.194646    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700123    2.897161   18.194422    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558565    0.384738   18.906893    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363272    2.559981   18.896693    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890125    4.401885   10.105888    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688956    6.545126   10.085327    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185515    8.394845   10.818421    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.395357    6.214855   10.815712    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832666    8.043200   11.512955    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058261    5.875719   11.550440    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.543818    7.721656   12.466634    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.732652    5.500823   12.495780    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288592    7.296312   13.266968    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499797    5.127178   13.276116    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974061    6.942800   14.075479    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191648    4.778359   14.087767    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.669092    6.585330   14.970585    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864743    4.374275   14.944098    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391807    6.204551   15.750952    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.175549    8.424274   15.756664    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.108121    5.826333   16.522630    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896232    8.059044   16.542643    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.748570    5.475330   17.595695    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.597191    7.722943   17.482426    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.484270    5.150152   18.314063    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274353    7.333054   18.194011    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.187983    4.783326   18.896434    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.891815    7.034633   18.926372    ( 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 18:02:29  -138.408002  -3.22
iter:   2 18:03:29  -141.748933  -2.73  -2.61
iter:   3 18:04:29  -138.230803  -3.11  -2.00
iter:   4 18:05:29  -138.232873  -4.15  -3.35
iter:   5 18:06:29  -138.227033c -5.11  -3.28
iter:   6 18:07:30  -138.226575c -5.33  -3.52
iter:   7 18:08:30  -138.226197c -5.52  -3.67
iter:   8 18:09:29  -138.226244c -5.75  -3.80
iter:   9 18:10:30  -138.226723c -6.12  -3.87
iter:  10 18:11:30  -138.226283c -6.42  -3.90
iter:  11 18:12:30  -138.226316c -6.32  -4.07c
iter:  12 18:13:30  -138.226314c -6.44  -4.07c
iter:  13 18:14:30  -138.226208c -7.05  -4.31c
iter:  14 18:15:28  -138.226166c -7.36  -4.36c
iter:  15 18:16:20  -138.226238c -7.40c -4.47c

Converged after 15 iterations.

Dipole moment: (-154.452497, 3.311405, 0.045321) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -237.899011
Potential:      +30.542487
External:        +0.000000
XC:             +74.102792
Entropy (-ST):   -2.682891
Local:           -3.631060
--------------------------
Free energy:   -139.567684
Extrapolated:  -138.226238

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.42483    1.50923
  0   360     -0.40875    1.44725
  0   361     -0.39155    1.37591
  0   362     -0.37498    1.30266

  1   359     -0.35576    1.21299
  1   360     -0.34514    1.16179
  1   361     -0.33243    1.09934
  1   362     -0.31523    1.01366


Fermi level: -0.31250

No gap

Forces in eV/Ang:
  0 Pd   -0.01451   -0.01532   -0.01613
  1 Au   -0.00816    0.01424    0.01350
  2 Pd   -0.00837   -0.01202    0.01681
  3 Pd    0.01286    0.00851   -0.00047
  4 Pd    0.00052   -0.00003   -0.00019
  5 Au    0.01125   -0.00858   -0.00219
  6 Pd    0.01621    0.00685    0.00617
  7 Pd    0.01352   -0.01803   -0.01645
  8 Pd   -0.01289    0.00542    0.01906
  9 Au   -0.01348    0.00632    0.00982
 10 Au    0.00243    0.00814   -0.01534
 11 Pd   -0.00518   -0.00882   -0.02351
 12 Pd   -0.00879    0.00267    0.00958
 13 Pd    0.00179    0.01316    0.00476
 14 Pd    0.01098   -0.01005   -0.00209
 15 Pd    0.01616   -0.01384   -0.00670
 16 Pd   -0.00371    0.00065    0.00411
 17 Pd    0.00341    0.00136    0.00246
 18 Pd   -0.00988    0.00715   -0.03952
 19 Pd   -0.00036    0.02136   -0.03016
 20 Pd   -0.00726    0.01197   -0.01692
 21 Pd   -0.00971    0.01065   -0.01088
 22 Pd    0.00666    0.00331    0.00417
 23 Pd    0.01047   -0.00665    0.00820
 24 Pd   -0.00145    0.00803    0.00904
 25 Pd   -0.00345    0.00948    0.00732
 26 Pd    0.00552   -0.00175   -0.00315
 27 Pd    0.00266   -0.00909    0.04082
 28 Pd    0.00482   -0.00141    0.01260
 29 Pd    0.00120   -0.00376    0.03308
 30 Au    0.02232   -0.02459   -0.00363
 31 Pd    0.00648   -0.01322   -0.00868
 32 Pd   -0.00317    0.00708   -0.00063
 33 Pd   -0.01252    0.00662    0.02476
 34 Pd    0.00851   -0.01687   -0.01780
 35 Pd    0.01235    0.00251   -0.01288
 36 Au   -0.00423   -0.00524    0.01603
 37 Pd    0.00054   -0.00124    0.01101
 38 Pd    0.02205   -0.00480    0.00671
 39 Au    0.00300   -0.00382    0.00988
 40 Pd   -0.00790   -0.00337    0.00847
 41 Pd   -0.01685    0.02091    0.00159
 42 Au   -0.00826    0.01255   -0.00470
 43 Pd   -0.01634    0.00050   -0.00072
 44 Au   -0.00324   -0.00844   -0.00764
 45 Pd   -0.01293    0.00693   -0.00121
 46 Pd   -0.00936   -0.00017    0.00582
 47 Pd    0.00015   -0.00209    0.02311

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    27.280    27.280   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    106.577   106.577   1.2% |
Hamiltonian:                                18.438     0.176   0.0% |
 Atomic:                                     2.213     1.129   0.0% |
  XC Correction:                             1.084     1.084   0.0% |
 Calculate atomic Hamiltonians:             10.789    10.789   0.1% |
 Communicate:                                0.099     0.099   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.067     0.067   0.0% |
 XC 3D grid:                                 5.091     5.091   0.1% |
LCAO initialization:                       125.327     0.299   0.0% |
 LCAO eigensolver:                           7.997     0.012   0.0% |
  Calculate projections:                     0.063     0.063   0.0% |
  DenseAtomicCorrection:                     0.078     0.078   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.704     0.704   0.0% |
  Potential matrix:                          7.080     7.080   0.1% |
  Sum over cells:                            0.048     0.048   0.0% |
 LCAO to grid:                             115.621   115.621   1.3% ||
 Set positions (LCAO WFS):                   1.411     0.452   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.680     0.680   0.0% |
  ST tci:                                    0.222     0.222   0.0% |
  mktci:                                     0.056     0.056   0.0% |
PWDescriptor:                                0.852     0.852   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                                8686.396   172.286   1.9% ||
 Davidson:                                7391.784  1361.012  15.1% |-----|
  Apply H:                                 746.399   732.161   8.1% |--|
   HMM T:                                   14.238    14.238   0.2% |
  Subspace diag:                          1274.428     0.031   0.0% |
   calc_h_matrix:                          957.747   219.439   2.4% ||
    Apply H:                               738.308   723.810   8.0% |--|
     HMM T:                                 14.498    14.498   0.2% |
   diagonalize:                             20.229    20.229   0.2% |
   rotate_psi:                             296.421   296.421   3.3% ||
  calc. matrices:                         2790.220  1306.844  14.5% |-----|
   Apply H:                               1483.376  1454.497  16.1% |-----|
    HMM T:                                  28.879    28.879   0.3% |
  diagonalize:                             672.067   672.067   7.5% |--|
  rotate_psi:                              547.658   547.658   6.1% |-|
 Density:                                  706.041     0.006   0.0% |
  Atomic density matrices:                   1.422     1.422   0.0% |
  Mix:                                     270.865   270.865   3.0% ||
  Multipole moments:                         0.126     0.126   0.0% |
  Pseudo density:                          433.621   433.615   4.8% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              390.655     1.722   0.0% |
  Atomic:                                   67.145    42.621   0.5% |
   XC Correction:                           24.524    24.524   0.3% |
  Calculate atomic Hamiltonians:           217.936   217.936   2.4% ||
  Communicate:                               0.028     0.028   0.0% |
  Poisson:                                   0.973     0.973   0.0% |
  XC 3D grid:                              102.851   102.851   1.1% |
 Orthonormalize:                            25.630     0.002   0.0% |
  calc_s_matrix:                             4.655     4.655   0.1% |
  inverse-cholesky:                          0.311     0.311   0.0% |
  projections:                              14.045    14.045   0.2% |
  rotate_psi_s:                              6.617     6.617   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      46.443    46.443   0.5% |
-------------------------------------------------------------------
Total:                                              9011.346 100.0%

Memory usage: 1.32 GiB
Date: Fri Mar 24 18:16:36 2023
