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

User:   lacmarco@node036.cluster
Date:   Wed Mar 22 20:58:04 2023
Arch:   x86_64
Pid:    62574
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.28 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                                        Au        
                   Pd             Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            PAu                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Au             Pd             Pd          
                PPd    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 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 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 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:01:08  -173.746208
iter:   2 21:02:11  -161.846746  -1.31  -1.20
iter:   3 21:03:12  -156.935743  -1.54  -1.27
iter:   4 21:04:15  -194.100699  -0.72  -1.31
iter:   5 21:05:17  -148.353484  -0.87  -1.28
iter:   6 21:06:18  -139.375863  -1.80  -1.75
iter:   7 21:07:20  -137.014676  -2.29  -1.80
iter:   8 21:08:23  -136.678991  -1.87  -1.86
iter:   9 21:09:25  -134.481717  -2.66  -1.88
iter:  10 21:10:27  -134.368359  -2.75  -2.02
iter:  11 21:11:30  -134.405435c -2.72  -2.11
iter:  12 21:12:33  -134.151776c -3.37  -2.20
iter:  13 21:13:36  -134.165881c -3.26  -2.27
iter:  14 21:14:36  -134.033985c -3.46  -2.37
iter:  15 21:15:39  -133.926561c -3.16  -2.51
iter:  16 21:16:41  -133.901170c -3.69  -2.76
iter:  17 21:17:43  -133.896565c -4.29  -2.96
iter:  18 21:18:45  -133.892156c -4.41  -3.03
iter:  19 21:19:47  -133.891742c -4.44  -3.10
iter:  20 21:20:49  -133.892489c -5.08  -3.19
iter:  21 21:21:52  -133.893015c -5.40  -3.17
iter:  22 21:22:54  -133.890271c -5.45  -3.20
iter:  23 21:23:55  -133.890244c -5.29  -3.38
iter:  24 21:24:57  -133.890478c -5.66  -3.60
iter:  25 21:25:59  -133.890342c -6.16  -3.73
iter:  26 21:27:01  -133.890481c -6.20  -3.83
iter:  27 21:28:03  -133.891323c -6.17  -3.76
iter:  28 21:29:05  -133.890249c -6.19  -3.73
iter:  29 21:30:07  -133.890206c -6.30  -4.07c
iter:  30 21:31:09  -133.890212c -6.89  -4.24c
iter:  31 21:32:11  -133.890158c -7.19  -4.30c
iter:  32 21:33:13  -133.890126c -7.30  -4.41c
iter:  33 21:34:15  -133.890296c -7.14  -4.45c
iter:  34 21:35:17  -133.890105c -7.51c -4.26c

Converged after 34 iterations.

Dipole moment: (-157.080642, 0.091122, 0.041489) |e|*Ang

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

Kinetic:       -221.459349
Potential:      +25.056385
External:        +0.000000
XC:             +67.184612
Entropy (-ST):   -2.585076
Local:           -3.379216
--------------------------
Free energy:   -135.182643
Extrapolated:  -133.890105

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48633    1.51362
  0   350     -0.47108    1.45533
  0   351     -0.41981    1.23081
  0   352     -0.41066    1.18705

  1   349     -0.41226    1.19476
  1   350     -0.40168    1.14341
  1   351     -0.38453    1.05857
  1   352     -0.37166    0.99427


Fermi level: -0.37280

No gap

Forces in eV/Ang:
  0 Pd    0.06847   -0.04845    0.28416
  1 Au   -0.10963   -0.13144   -0.26259
  2 Pd    0.00218    0.07519   -0.04780
  3 Pd    0.24978   -0.10018   -0.22651
  4 Pd   -0.23900    0.19211   -0.37715
  5 Pd   -0.04430    0.01402   -0.49363
  6 Au   -0.29774    0.32524   -0.26965
  7 Pd   -0.21415   -0.12605   -0.08196
  8 Au    0.35184    0.03499   -0.15705
  9 Au   -0.02485   -0.46891    0.07484
 10 Au    0.19785   -0.03120    0.08673
 11 Pd   -0.01463   -0.23220    0.26347
 12 Pd   -0.13657   -0.11282    0.29531
 13 Pd    0.15830   -0.01959   -0.02363
 14 Pd   -0.05623   -0.21203    0.16225
 15 Pd    0.16291    0.24889    0.14099
 16 Pd    0.12369   -0.02280    0.10195
 17 Pd    0.14975    0.11410    0.36507
 18 Pd    0.16307    0.14582    0.21928
 19 Pd   -0.14033   -0.11999    0.09522
 20 Pd   -0.15387    0.01150   -0.13828
 21 Au   -0.04372    0.08208    0.38327
 22 Pd   -0.04750    0.08219   -0.27261
 23 Pd   -0.13354   -0.07057   -0.57826
 24 Pd    0.16532    0.11274    0.26104
 25 Pd    0.02452   -0.12993    0.35035
 26 Pd    0.01623   -0.20614   -0.00446
 27 Pd    0.07331   -0.04397    0.06049
 28 Pd   -0.09457   -0.06089   -0.40077
 29 Pd   -0.10728    0.21338   -0.28854
 30 Au   -0.05559    0.01428   -0.12402
 31 Pd   -0.02732    0.27678   -0.27716
 32 Pd    0.10850   -0.18870    0.09093
 33 Pd    0.16614    0.11359    0.00094
 34 Pd    0.00267    0.04358    0.02466
 35 Pd   -0.16642    0.25050    0.16907
 36 Pd   -0.00871    0.01425   -0.09336
 37 Au   -0.10979    0.25861    0.33488
 38 Pd    0.12880   -0.08761   -0.04204
 39 Pd   -0.10781   -0.02418    0.11070
 40 Pd   -0.20296   -0.11862    0.19855
 41 Pd   -0.02420    0.01797   -0.14536
 42 Pd   -0.04894   -0.04371    0.26176
 43 Au    0.10491   -0.04529    0.58395
 44 Pd    0.17348   -0.04424   -0.21241
 45 Pd    0.01601   -0.05000   -0.24023
 46 Au    0.00054    0.09420   -0.12380

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287733   -0.004845   10.028416    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.065110    2.185501    9.973741    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588324    4.038368   10.814607    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817898    1.822186   10.796736    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256986    3.683619   11.601058    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481270    1.467166   11.589410    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.943892    3.330492   12.431195    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157064    1.086718   12.449963    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.725698    2.935025   13.261841    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.892843    0.685991   13.285031    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.403077    2.561966   14.105606    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586644    0.343221   14.123280    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062415    2.187363   14.945850    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296715   -0.001959   14.913957    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787298    1.811001   15.751931    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604398    4.055738   15.749806    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498069    1.463483   16.565288    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295861    3.675819   16.591600    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194786    1.113904   17.396408    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.959632    3.285968   17.384002    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879941    0.734031   18.180038    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.686142    2.939735   18.232194    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583357    0.374660   18.985992    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369938    2.558029   18.955427    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887790    4.408564   10.026104    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668897    6.582942   10.035035    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180102    8.407525   10.818941    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390623    6.225097   10.825435    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861801    8.055610   11.598696    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065344    5.884392   11.609919    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.558479    7.696686   12.445758    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766119    5.524291   12.430444    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291736    7.309947   13.286639    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502314    5.141530   13.277641    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973932    6.966733   14.099399    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.161837    4.788781   14.113840    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665573    6.597361   14.906984    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.860279    4.423151   14.949808    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.396173    6.220733   15.731502    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167698    8.425721   15.746776    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.055776    5.851192   16.574948    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.868839    8.063496   16.540557    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.763957    5.492241   17.400656    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.574529    7.690728   17.432875    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.503048    5.125747   18.172625    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282487    7.323817   18.169843    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.973719    6.971796   19.000873    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:37:00  -141.179038  -1.41
iter:   2 21:38:08  -164.868826  -1.33  -1.84
iter:   3 21:39:15  -137.061293  -1.84  -1.52
iter:   4 21:40:21  -134.940698  -2.41  -2.09
iter:   5 21:41:28  -134.507088  -2.92  -2.33
iter:   6 21:42:35  -134.495175  -3.11  -2.46
iter:   7 21:43:42  -134.235955c -3.36  -2.46
iter:   8 21:44:49  -134.220695c -3.90  -2.79
iter:   9 21:45:57  -134.211833c -3.93  -2.89
iter:  10 21:47:03  -134.210973c -4.52  -3.01
iter:  11 21:48:10  -134.207826c -4.89  -3.06
iter:  12 21:49:17  -134.208917c -4.32  -3.15
iter:  13 21:50:25  -134.220633c -4.78  -3.30
iter:  14 21:51:32  -134.206958c -4.77  -3.06
iter:  15 21:52:39  -134.205348c -5.25  -3.45
iter:  16 21:53:47  -134.204690c -5.29  -3.65
iter:  17 21:54:54  -134.204409c -5.60  -3.85
iter:  18 21:56:01  -134.204344c -6.13  -3.92
iter:  19 21:57:09  -134.205101c -6.15  -3.99
iter:  20 21:58:16  -134.204285c -6.29  -3.80
iter:  21 21:59:24  -134.204254c -6.28  -4.02c
iter:  22 22:00:31  -134.204249c -6.89  -4.32c
iter:  23 22:01:39  -134.204294c -7.12  -4.41c
iter:  24 22:02:47  -134.204321c -6.99  -4.46c
iter:  25 22:03:56  -134.204322c -7.11  -4.64c
iter:  26 22:05:03  -134.204370c -7.63c -4.68c

Converged after 26 iterations.

Dipole moment: (-161.006354, -0.406989, 0.042593) |e|*Ang

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

Kinetic:       -227.749931
Potential:      +30.257440
External:        +0.000000
XC:             +67.964070
Entropy (-ST):   -2.575050
Local:           -3.388424
--------------------------
Free energy:   -135.491895
Extrapolated:  -134.204370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49319    1.50187
  0   350     -0.47689    1.43844
  0   351     -0.42642    1.21454
  0   352     -0.41622    1.16541

  1   349     -0.41994    1.18344
  1   350     -0.41179    1.14379
  1   351     -0.39273    1.04945
  1   352     -0.37744    0.97304


Fermi level: -0.38283

No gap

Forces in eV/Ang:
  0 Pd    0.05263   -0.07897    0.07507
  1 Au    0.00876   -0.10447   -0.10998
  2 Pd    0.02129    0.03210   -0.08121
  3 Pd    0.00157   -0.05640   -0.04035
  4 Pd   -0.12461    0.05106   -0.22316
  5 Pd   -0.03374    0.00142   -0.26332
  6 Au   -0.05697   -0.03855    0.12736
  7 Pd    0.01323    0.05452   -0.02134
  8 Au   -0.12021   -0.01999    0.05284
  9 Au   -0.02027    0.17106   -0.06981
 10 Au    0.07023   -0.00256   -0.00319
 11 Pd    0.06071   -0.00956    0.00952
 12 Pd    0.06979    0.03361   -0.02495
 13 Pd    0.03152   -0.12043    0.08851
 14 Pd    0.03455    0.08162   -0.01411
 15 Pd    0.00192    0.01360    0.03227
 16 Pd    0.05837   -0.01588   -0.06955
 17 Pd    0.11691    0.05962    0.15386
 18 Pd    0.05165   -0.00012    0.18340
 19 Pd   -0.00610   -0.04173    0.14725
 20 Pd   -0.07358    0.01366   -0.02497
 21 Au   -0.13716    0.08521    0.17358
 22 Pd   -0.10457    0.04948   -0.16155
 23 Pd   -0.06003   -0.04938   -0.28932
 24 Pd    0.10229    0.02147    0.07264
 25 Pd    0.05853   -0.05797    0.06258
 26 Pd    0.00263   -0.03414   -0.04075
 27 Pd    0.03969   -0.00755   -0.00999
 28 Pd   -0.05415    0.05361   -0.27772
 29 Pd   -0.07774    0.12726   -0.18851
 30 Au   -0.04799    0.07891    0.09760
 31 Pd   -0.07570    0.02712    0.10206
 32 Pd   -0.02788   -0.06351    0.03200
 33 Pd    0.02762    0.04354    0.00954
 34 Pd    0.02182   -0.09374    0.00637
 35 Pd    0.01687    0.00524    0.03203
 36 Pd    0.08617    0.01728    0.05575
 37 Au    0.02939   -0.08481   -0.04617
 38 Pd   -0.04055    0.05498   -0.00050
 39 Pd   -0.06001   -0.06770    0.05223
 40 Pd   -0.06986   -0.04641    0.18369
 41 Pd    0.03633   -0.11048   -0.04760
 42 Pd   -0.00514    0.00208    0.19854
 43 Au    0.04982   -0.03842    0.24656
 44 Pd    0.11149   -0.01068   -0.06724
 45 Pd    0.02990   -0.03050   -0.08865
 46 Au   -0.00831    0.10406   -0.07706

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296611   -0.016655   10.046274    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.063217    2.168001    9.951859    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591205    4.044715   10.802518    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.825063    1.811925   10.785082    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.233824    3.695733   11.560993    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475567    1.467744   11.540782    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.928053    3.334444   12.440556    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152852    1.090430   12.444854    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.719574    2.933352   13.264466    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.889466    0.695590   13.277868    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.417890    2.560758   14.107599    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594278    0.335487   14.131879    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067855    2.188672   14.950770    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305299   -0.018456   14.925022    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790308    1.815907   15.754580    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609189    4.064472   15.758007    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509245    1.460744   16.558915    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315518    3.686893   16.622148    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206169    1.117950   17.426808    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.954916    3.277099   17.406158    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.865908    0.736161   18.172879    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.666756    2.953308   18.265861    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568182    0.383503   18.957000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358268    2.549524   18.900997    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.905945    4.414547   10.042996    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677332    6.571645   10.053083    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180902    8.397261   10.813420    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397922    6.222872   10.825796    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851994    8.061016   11.550747    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052059    5.907191   11.576912    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.550574    7.707537   12.455232    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755330    5.535592   12.436242    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291065    7.296279   13.293410    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.510600    5.150462   13.278930    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976897    6.955530   14.100930    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159436    4.796452   14.122792    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676745    6.600047   14.911768    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.861115    4.419121   14.953018    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.394389    6.225576   15.730266    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.156747    8.416080   15.756777    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.040869    5.841740   16.604809    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.872977    8.049361   16.530203    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.761912    5.491300   17.434246    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.584050    7.684378   17.481798    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.522649    5.123101   18.157803    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286894    7.318383   18.151410    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.972634    6.988203   18.987217    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:06:41  -140.103168  -1.71
iter:   2 22:07:49  -174.742514  -1.26  -1.86
iter:   3 22:08:55  -137.609494  -1.83  -1.46
iter:   4 22:10:02  -134.846799  -2.41  -2.13
iter:   5 22:11:10  -134.473426  -3.11  -2.48
iter:   6 22:12:16  -134.462262  -3.63  -2.66
iter:   7 22:13:23  -134.344931c -3.53  -2.65
iter:   8 22:14:31  -134.335649c -4.39  -2.87
iter:   9 22:15:38  -134.322331c -4.07  -2.96
iter:  10 22:16:45  -134.320464c -4.48  -3.13
iter:  11 22:17:52  -134.319220c -5.01  -3.22
iter:  12 22:18:59  -134.319263c -4.93  -3.33
iter:  13 22:20:06  -134.329994c -4.99  -3.43
iter:  14 22:21:13  -134.318443c -4.88  -3.14
iter:  15 22:22:20  -134.317658c -5.63  -3.59
iter:  16 22:23:27  -134.317123c -5.71  -3.71
iter:  17 22:24:34  -134.316873c -5.86  -3.91
iter:  18 22:25:41  -134.316910c -6.23  -4.04c
iter:  19 22:26:49  -134.317028c -6.40  -4.08c
iter:  20 22:27:56  -134.316926c -6.53  -4.18c
iter:  21 22:29:03  -134.316893c -6.53  -4.01c
iter:  22 22:30:10  -134.316855c -7.08  -4.47c
iter:  23 22:31:17  -134.316846c -7.15  -4.55c
iter:  24 22:32:25  -134.316847c -7.47c -4.67c

Converged after 24 iterations.

Dipole moment: (-159.273197, 1.203861, 0.040496) |e|*Ang

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

Kinetic:       -231.410621
Potential:      +33.175481
External:        +0.000000
XC:             +68.577217
Entropy (-ST):   -2.555559
Local:           -3.381145
--------------------------
Free energy:   -135.594627
Extrapolated:  -134.316847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50055    1.49048
  0   350     -0.48300    1.42100
  0   351     -0.43469    1.20445
  0   352     -0.42371    1.15130

  1   349     -0.42742    1.16936
  1   350     -0.42173    1.14160
  1   351     -0.39916    1.02969
  1   352     -0.38437    0.95578


Fermi level: -0.39322

No gap

Forces in eV/Ang:
  0 Pd    0.02695   -0.09285   -0.01654
  1 Au    0.07018   -0.01680    0.02400
  2 Pd   -0.02896   -0.02164    0.01624
  3 Pd   -0.08884    0.04190   -0.01451
  4 Pd    0.03731   -0.04834   -0.07944
  5 Pd   -0.02773    0.03886   -0.06955
  6 Au   -0.09548    0.00893   -0.04864
  7 Pd    0.02107    0.06422    0.00827
  8 Au    0.03536   -0.00019   -0.02435
  9 Au    0.02402    0.00315   -0.01334
 10 Au   -0.03242    0.02791   -0.07267
 11 Pd   -0.01373    0.06761   -0.10261
 12 Pd    0.02545   -0.00504    0.03378
 13 Pd    0.01168    0.00907    0.10187
 14 Pd    0.05838    0.03075    0.03301
 15 Pd   -0.01030   -0.07576    0.01412
 16 Pd   -0.01213   -0.02357   -0.13989
 17 Pd    0.07927    0.00464   -0.07998
 18 Pd   -0.00870   -0.06116    0.04810
 19 Pd    0.04498    0.03342    0.08569
 20 Pd    0.01550    0.01743   -0.00374
 21 Au   -0.08848    0.04998    0.03839
 22 Pd   -0.10926    0.05404   -0.08856
 23 Pd   -0.05650   -0.03134   -0.02145
 24 Pd    0.01267   -0.05621    0.06237
 25 Pd    0.07150    0.00224   -0.00050
 26 Pd   -0.02511    0.06673   -0.03209
 27 Pd   -0.03956    0.04458   -0.01703
 28 Pd   -0.00254    0.04020   -0.10468
 29 Pd    0.02016   -0.05484   -0.05716
 30 Au   -0.04250    0.04753    0.06736
 31 Pd   -0.04297   -0.02061    0.13573
 32 Pd    0.01485    0.08966   -0.01947
 33 Pd   -0.06853   -0.07539   -0.01470
 34 Pd   -0.02019    0.01886   -0.03832
 35 Pd    0.04799   -0.05921   -0.01805
 36 Pd    0.02502   -0.04669    0.12954
 37 Au    0.02829   -0.00563    0.09549
 38 Pd   -0.05319   -0.00259    0.01217
 39 Pd    0.07626    0.01169   -0.08012
 40 Pd    0.07868   -0.07109    0.03420
 41 Pd    0.02173   -0.06965   -0.05085
 42 Pd    0.01204   -0.01013    0.05162
 43 Au   -0.01936    0.00860    0.09033
 44 Pd    0.03106   -0.01409    0.03226
 45 Pd    0.01429   -0.00951    0.06634
 46 Au   -0.01407    0.08473    0.02289

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.302815   -0.031462   10.051303    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.070345    2.160175    9.946776    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588527    4.044413   10.800785    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818172    1.813403   10.778449    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.230164    3.694666   11.537580    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470325    1.472689   11.515337    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.909983    3.339003   12.435298    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152653    1.098267   12.443837    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.724729    2.933124   13.261103    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891245    0.695175   13.274832    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.419530    2.563558   14.100030    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594625    0.339791   14.123826    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071421    2.187597   14.958371    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.310242   -0.022065   14.940182    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797762    1.819410   15.760483    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610470    4.059585   15.763011    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511781    1.456980   16.541046    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.331602    3.691351   16.623634    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209464    1.112769   17.442615    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.958002    3.277793   17.423306    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.862768    0.738935   18.169435    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.650416    2.963684   18.282606    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550474    0.393063   18.936314    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347253    2.542878   18.879124    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.913702    4.410256   10.057098    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688459    6.567840   10.060584    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178216    8.400952   10.807995    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.395711    6.227306   10.824289    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848284    8.066906   11.521939    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.050029    5.908450   11.558784    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.542861    7.716368   12.465055    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746970    5.538265   12.452163    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293467    7.301920   13.293603    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505851    5.144679   13.277521    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975302    6.955028   14.096917    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.163333    4.793277   14.124332    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682782    6.595267   14.928015    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.863949    4.419229   14.967874    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388434    6.225958   15.731082    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.162118    8.414647   15.750699    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.044741    5.829690   16.618639    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.876561    8.037194   16.520146    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.762439    5.489498   17.451671    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.585119    7.683327   17.510492    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.533082    5.120347   18.156034    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289951    7.315369   18.152546    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.970642    7.003639   18.985293    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:34:03  -135.136220  -2.25
iter:   2 22:35:10  -137.964254  -2.31  -2.29
iter:   3 22:36:17  -135.089415  -2.64  -2.02
iter:   4 22:37:24  -134.396421  -3.39  -2.35
iter:   5 22:38:31  -134.373254  -3.87  -2.97
iter:   6 22:39:39  -134.366510c -4.42  -3.05
iter:   7 22:40:46  -134.361609c -4.61  -3.20
iter:   8 22:41:53  -134.360196c -4.80  -3.34
iter:   9 22:43:00  -134.361175c -5.25  -3.45
iter:  10 22:44:08  -134.360831c -5.35  -3.49
iter:  11 22:45:15  -134.359371c -5.50  -3.47
iter:  12 22:46:22  -134.359488c -5.51  -3.77
iter:  13 22:47:29  -134.359231c -6.17  -3.85
iter:  14 22:48:37  -134.359081c -6.30  -3.96
iter:  15 22:49:44  -134.359224c -6.31  -4.07c
iter:  16 22:50:52  -134.358894c -6.34  -4.08c
iter:  17 22:52:01  -134.358958c -6.82  -4.29c
iter:  18 22:53:08  -134.358950c -7.20  -4.46c
iter:  19 22:54:17  -134.358961c -7.33  -4.49c
iter:  20 22:55:24  -134.358985c -7.33  -4.57c
iter:  21 22:56:31  -134.359032c -7.58c -4.72c

Converged after 21 iterations.

Dipole moment: (-157.922526, 2.136092, 0.038706) |e|*Ang

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

Kinetic:       -233.234190
Potential:      +34.618615
External:        +0.000000
XC:             +68.899739
Entropy (-ST):   -2.545322
Local:           -3.370535
--------------------------
Free energy:   -135.631693
Extrapolated:  -134.359032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50816    1.48669
  0   350     -0.48920    1.41109
  0   351     -0.44121    1.19445
  0   352     -0.43255    1.15248

  1   349     -0.43516    1.16519
  1   350     -0.43081    1.14397
  1   351     -0.40545    1.01819
  1   352     -0.39132    0.94756


Fermi level: -0.40181

No gap

Forces in eV/Ang:
  0 Pd    0.00426   -0.03975   -0.03169
  1 Au    0.03363   -0.00596    0.00363
  2 Pd   -0.02142   -0.01385    0.01795
  3 Pd   -0.06930    0.04495    0.00967
  4 Pd    0.02603   -0.03212   -0.03615
  5 Pd    0.00191    0.00889   -0.02827
  6 Au    0.00705   -0.00750    0.04119
  7 Pd   -0.00716    0.01539    0.02354
  8 Au   -0.06124   -0.00191   -0.02482
  9 Au    0.03600    0.05053   -0.02248
 10 Au    0.00690    0.00866   -0.07051
 11 Pd   -0.02157    0.02596   -0.09394
 12 Pd    0.02791   -0.00984    0.02679
 13 Pd   -0.00966    0.04028    0.04392
 14 Pd    0.03469    0.00408    0.00938
 15 Pd    0.00970   -0.08201    0.02767
 16 Pd   -0.01872   -0.01201   -0.07875
 17 Pd    0.00534   -0.04706   -0.10349
 18 Pd   -0.01489   -0.04742   -0.00449
 19 Pd    0.01250    0.01532    0.06225
 20 Pd    0.00781    0.01194   -0.01100
 21 Au   -0.00825    0.02863    0.00798
 22 Pd   -0.07201    0.05936   -0.05215
 23 Pd   -0.05457   -0.01857    0.02200
 24 Pd    0.00209   -0.02588    0.00888
 25 Pd    0.02860    0.00065    0.01113
 26 Pd   -0.00567    0.04011   -0.01835
 27 Pd   -0.03016    0.01620    0.02682
 28 Pd    0.01634    0.00441   -0.04020
 29 Pd    0.01417   -0.03263   -0.00879
 30 Au   -0.01211    0.00581    0.06511
 31 Pd   -0.01240   -0.00874    0.08951
 32 Pd   -0.03059    0.03449   -0.03787
 33 Pd   -0.01970   -0.00585   -0.02381
 34 Pd   -0.00291    0.00549   -0.04310
 35 Pd    0.01328   -0.00509   -0.03937
 36 Pd    0.00217   -0.00912    0.07692
 37 Au    0.01469   -0.02804    0.03036
 38 Pd    0.01872   -0.01668    0.00961
 39 Pd    0.07819   -0.00845   -0.03013
 40 Pd    0.05855    0.00737   -0.00671
 41 Pd    0.00803   -0.02746   -0.04148
 42 Pd    0.02900    0.02166    0.03914
 43 Au   -0.02757    0.01303    0.03827
 44 Pd    0.00363   -0.01895    0.04721
 45 Pd    0.01418   -0.00418    0.04965
 46 Au   -0.01077    0.04015    0.04722

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307330   -0.045434   10.051641    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077852    2.153396    9.941394    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584267    4.043149   10.801446    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806215    1.819716   10.774865    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.229058    3.691394   11.515751    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467715    1.476223   11.492385    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.900669    3.341829   12.439680    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149665    1.103555   12.446314    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.717806    2.932726   13.255067    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897406    0.701860   13.269516    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.424157    2.565762   14.086078    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591954    0.343553   14.107553    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077294    2.185044   14.968032    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.312430   -0.018745   14.954485    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806444    1.820785   15.765559    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.614069    4.046454   15.771311    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511632    1.453080   16.520877    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.341809    3.687144   16.612551    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210496    1.104166   17.452713    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.959927    3.278905   17.443396    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.860361    0.742306   18.164653    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.640266    2.974491   18.296464    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.529619    0.408140   18.914741    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.331795    2.535835   18.864782    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.920078    4.405622   10.067453    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698627    6.564434   10.069422    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176422    8.406698   10.802183    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391087    6.231207   10.828574    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.847910    8.070182   11.496314    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049466    5.907344   11.544878    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.536642    7.722068   12.480082    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740283    5.540728   12.472305    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289831    7.307187   13.288658    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502647    5.143160   13.273159    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974560    6.954710   14.088497    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165816    4.793529   14.120358    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.686706    6.592298   14.947120    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.866957    4.415613   14.980952    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389801    6.223376   15.732617    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175354    8.411435   15.745120    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.053118    5.824513   16.627425    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879618    8.026403   16.507324    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766964    5.492061   17.470285    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.582629    7.684105   17.536917    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.540960    5.115566   18.160304    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.294095    7.312598   18.157764    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.967955    7.018712   18.990148    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:58:07  -134.815954  -2.28
iter:   2 22:59:14  -134.985418  -2.65  -2.43
iter:   3 23:00:19  -135.220493  -3.00  -2.41
iter:   4 23:01:24  -134.399494  -3.51  -2.29
iter:   5 23:02:30  -134.389139  -4.24  -3.05
iter:   6 23:03:36  -134.385171c -4.49  -3.16
iter:   7 23:04:42  -134.382581c -4.55  -3.26
iter:   8 23:05:48  -134.382176c -4.97  -3.44
iter:   9 23:06:54  -134.382477c -5.23  -3.54
iter:  10 23:08:00  -134.383642c -5.31  -3.60
iter:  11 23:09:05  -134.381578c -5.42  -3.44
iter:  12 23:10:11  -134.381474c -5.97  -3.90
iter:  13 23:11:17  -134.381440c -6.02  -3.96
iter:  14 23:12:24  -134.381326c -6.20  -4.13c
iter:  15 23:13:30  -134.381305c -6.49  -4.27c
iter:  16 23:14:36  -134.381381c -6.76  -4.33c
iter:  17 23:15:42  -134.381235c -6.98  -4.24c
iter:  18 23:16:48  -134.381244c -7.14  -4.40c
iter:  19 23:17:54  -134.381240c -7.24  -4.56c
iter:  20 23:19:01  -134.381263c -7.50c -4.71c

Converged after 20 iterations.

Dipole moment: (-156.898147, 2.753294, 0.034965) |e|*Ang

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

Kinetic:       -234.851076
Potential:      +35.923225
External:        +0.000000
XC:             +69.182099
Entropy (-ST):   -2.538487
Local:           -3.366267
--------------------------
Free energy:   -135.650507
Extrapolated:  -134.381263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51537    1.48318
  0   350     -0.49464    1.39983
  0   351     -0.44894    1.19251
  0   352     -0.44141    1.15601

  1   349     -0.44246    1.16113
  1   350     -0.44042    1.15122
  1   351     -0.41277    1.01413
  1   352     -0.39880    0.94434


Fermi level: -0.40995

No gap

Forces in eV/Ang:
  0 Pd   -0.01965    0.01012   -0.00628
  1 Au   -0.01599    0.01485    0.00667
  2 Pd   -0.00154   -0.00150    0.01804
  3 Pd   -0.00965    0.01461    0.00596
  4 Pd    0.02696   -0.01080   -0.00189
  5 Pd    0.00875   -0.02074    0.01057
  6 Au    0.01771   -0.00626    0.04494
  7 Pd    0.01135   -0.02827   -0.00262
  8 Au   -0.01054    0.02397    0.01677
  9 Au   -0.02146   -0.00345   -0.01056
 10 Au   -0.02610    0.01502   -0.05744
 11 Pd   -0.01434    0.00417   -0.04280
 12 Pd    0.02674   -0.01615    0.00970
 13 Pd    0.00252    0.00364    0.00733
 14 Pd    0.00166   -0.01359   -0.00785
 15 Pd    0.02207   -0.02103   -0.01162
 16 Pd   -0.00559   -0.01327   -0.01089
 17 Pd   -0.04133   -0.05209   -0.05887
 18 Pd   -0.02489   -0.01675   -0.03218
 19 Pd   -0.02853    0.00968    0.01108
 20 Pd   -0.01001    0.00285   -0.01008
 21 Au    0.02201    0.01738   -0.00601
 22 Pd   -0.01851    0.02930   -0.00573
 23 Pd   -0.01230   -0.00861    0.02131
 24 Pd   -0.01764    0.01653   -0.00951
 25 Pd   -0.01521   -0.00179    0.02642
 26 Pd    0.00961   -0.00811    0.01285
 27 Pd   -0.00077   -0.01157    0.03367
 28 Pd    0.01741   -0.01741    0.01220
 29 Pd    0.00866   -0.00439    0.02565
 30 Au    0.00700   -0.01220    0.01010
 31 Pd    0.01572    0.00247    0.00727
 32 Pd   -0.00662    0.02459   -0.00326
 33 Pd   -0.00462   -0.00303    0.02275
 34 Pd   -0.01035   -0.00104   -0.03691
 35 Pd    0.00040    0.03525   -0.03524
 36 Pd    0.01608   -0.00329    0.02564
 37 Au    0.00350   -0.00750    0.02409
 38 Pd    0.03421   -0.00238    0.01500
 39 Pd    0.01569   -0.02451   -0.01844
 40 Pd    0.02098    0.03343   -0.03108
 41 Pd    0.00424    0.01120   -0.00253
 42 Pd    0.01622    0.04059    0.00855
 43 Au    0.00370    0.00358   -0.00933
 44 Pd    0.00847   -0.00153    0.02039
 45 Pd   -0.00618   -0.00657    0.00855
 46 Au    0.00356    0.00200    0.03821

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305789   -0.046486   10.050772    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077422    2.154252    9.941836    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583425    4.042661   10.803675    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803110    1.822367   10.775104    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.232326    3.689407   11.512706    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468213    1.474557   11.490733    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.901005    3.341387   12.444907    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150873    1.101478   12.446358    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.716070    2.935372   13.256198    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895815    0.702350   13.267634    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.421386    2.567917   14.077554    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589969    0.345020   14.100153    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081173    2.182958   14.970304    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.312997   -0.017943   14.957634    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808020    1.819721   15.765414    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.616800    4.042054   15.770934    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510867    1.450994   16.516400    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.338825    3.680858   16.604059    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207690    1.100857   17.450492    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.957309    3.280405   17.447410    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.859136    0.743115   18.163027    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.640969    2.977963   18.297454    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.524494    0.413418   18.911200    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.328387    2.533895   18.865633    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.918823    4.406529   10.067895    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698542    6.563923   10.073223    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177114    8.406964   10.802767    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390194    6.230674   10.832654    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849829    8.068910   11.494257    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.050560    5.906260   11.545917    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.536452    7.721678   12.483367    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741011    5.541021   12.476393    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288796    7.311266   13.287607    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501201    5.142029   13.275161    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973157    6.954679   14.083154    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166556    4.796981   14.115789    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.689147    6.591243   14.953063    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.867928    4.414259   14.985684    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393322    6.222859   15.734576    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.179116    8.408428   15.741798    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.057022    5.827197   16.625086    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880602    8.025963   16.505340    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769368    5.496832   17.473552    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.582616    7.684662   17.539205    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.542954    5.114798   18.163346    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.293942    7.311502   18.159848    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.967965    7.021171   18.995158    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:20:37  -134.529715  -3.29
iter:   2 23:21:44  -137.187791  -2.81  -2.65
iter:   3 23:22:50  -134.398841  -3.22  -2.05
iter:   4 23:23:57  -134.386548  -4.21  -3.16
iter:   5 23:25:03  -134.386136c -5.09  -3.58
iter:   6 23:26:09  -134.385792c -5.42  -3.63
iter:   7 23:27:15  -134.385472c -5.58  -3.76
iter:   8 23:28:21  -134.385490c -5.94  -3.94
iter:   9 23:29:27  -134.385491c -6.24  -4.07c
iter:  10 23:30:34  -134.385518c -6.40  -3.93
iter:  11 23:31:40  -134.385272c -6.44  -4.14c
iter:  12 23:32:47  -134.385304c -6.76  -4.23c
iter:  13 23:33:53  -134.385262c -7.20  -4.38c
iter:  14 23:34:59  -134.385278c -7.36  -4.43c
iter:  15 23:36:05  -134.385269c -7.40  -4.62c
iter:  16 23:37:11  -134.385339c -7.32  -4.65c
iter:  17 23:38:17  -134.385280c -7.93c -4.57c

Converged after 17 iterations.

Dipole moment: (-156.907319, 2.722757, 0.034136) |e|*Ang

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

Kinetic:       -234.821919
Potential:      +35.882372
External:        +0.000000
XC:             +69.186365
Entropy (-ST):   -2.539186
Local:           -3.362505
--------------------------
Free energy:   -135.654873
Extrapolated:  -134.385280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51680    1.48443
  0   350     -0.49488    1.39623
  0   351     -0.45092    1.19676
  0   352     -0.44285    1.15768

  1   349     -0.44338    1.16024
  1   350     -0.44225    1.15476
  1   351     -0.41404    1.01496
  1   352     -0.40022    0.94588


Fermi level: -0.41105

No gap

Forces in eV/Ang:
  0 Pd   -0.01171    0.00982    0.00141
  1 Au   -0.01617    0.00993    0.00647
  2 Pd    0.00497   -0.00509    0.01375
  3 Pd    0.00696    0.00275    0.00956
  4 Pd    0.00922   -0.00168   -0.00394
  5 Pd   -0.00402   -0.01066    0.00520
  6 Au    0.01978   -0.00379    0.01583
  7 Pd    0.00022   -0.01593   -0.00488
  8 Au   -0.01821    0.00317    0.00329
  9 Au    0.00140    0.00244   -0.00906
 10 Au    0.01599   -0.01507   -0.03294
 11 Pd   -0.00992   -0.00785   -0.01274
 12 Pd   -0.00550   -0.00677   -0.00162
 13 Pd   -0.00428    0.00366   -0.01547
 14 Pd   -0.00294   -0.01240    0.00161
 15 Pd    0.00969    0.00482    0.00982
 16 Pd   -0.00706   -0.00755   -0.00375
 17 Pd   -0.02069   -0.02380   -0.03406
 18 Pd   -0.00804   -0.00309   -0.01947
 19 Pd   -0.01867    0.00575    0.00668
 20 Pd   -0.01521    0.00645   -0.01499
 21 Au   -0.00282    0.02166   -0.01706
 22 Pd   -0.00816    0.01130   -0.00526
 23 Pd    0.00256   -0.00587   -0.00058
 24 Pd   -0.01771    0.01464    0.00417
 25 Pd   -0.01344   -0.00342    0.01519
 26 Pd    0.00612   -0.01160   -0.00493
 27 Pd    0.00464   -0.01081    0.02344
 28 Pd    0.00184   -0.00211    0.00799
 29 Pd    0.00314    0.00203    0.01195
 30 Au    0.01302   -0.01257    0.00557
 31 Pd    0.01161   -0.00332   -0.00191
 32 Pd   -0.01452   -0.00146    0.00276
 33 Pd    0.00875    0.01798    0.01487
 34 Pd    0.01596   -0.00028   -0.01435
 35 Pd   -0.00545    0.01609   -0.01323
 36 Pd    0.00711    0.00544    0.00094
 37 Au    0.00367    0.00842    0.02204
 38 Pd    0.02237   -0.00641    0.01080
 39 Pd    0.00323   -0.01375    0.00447
 40 Pd   -0.00022    0.01505   -0.01203
 41 Pd   -0.00006    0.01558    0.00064
 42 Pd    0.00832    0.01608    0.01089
 43 Au    0.00373    0.00251   -0.00159
 44 Pd    0.00722   -0.00268    0.00221
 45 Pd    0.00530   -0.00154    0.00025
 46 Au    0.00220   -0.00057    0.01354

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.937    28.937   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    118.248   118.248   1.2% |
Hamiltonian:                                18.347     0.101   0.0% |
 Atomic:                                     2.696     1.699   0.0% |
  XC Correction:                             0.997     0.997   0.0% |
 Calculate atomic Hamiltonians:             10.295    10.295   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 5.195     5.195   0.1% |
LCAO initialization:                       109.607     0.383   0.0% |
 LCAO eigensolver:                           6.552     0.001   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.391     0.391   0.0% |
  Potential matrix:                          6.039     6.039   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                             101.242   101.242   1.1% |
 Set positions (LCAO WFS):                   1.430     0.293   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.814     0.814   0.0% |
  ST tci:                                    0.255     0.255   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.757     0.757   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                9308.958   412.442   4.3% |-|
 Davidson:                                7744.445  1463.266  15.2% |-----|
  Apply H:                                 808.592   793.419   8.2% |--|
   HMM T:                                   15.173    15.173   0.2% |
  Subspace diag:                          1358.622     0.036   0.0% |
   calc_h_matrix:                         1012.260   223.856   2.3% ||
    Apply H:                               788.404   772.334   8.0% |--|
     HMM T:                                 16.070    16.070   0.2% |
   diagonalize:                             22.856    22.856   0.2% |
   rotate_psi:                             323.470   323.470   3.4% ||
  calc. matrices:                         2940.300  1347.854  14.0% |-----|
   Apply H:                               1592.446  1561.908  16.2% |-----|
    HMM T:                                  30.538    30.538   0.3% |
  diagonalize:                             613.625   613.625   6.4% |--|
  rotate_psi:                              560.041   560.041   5.8% |-|
 Density:                                  727.592     0.008   0.0% |
  Atomic density matrices:                   1.863     1.863   0.0% |
  Mix:                                     292.300   292.300   3.0% ||
  Multipole moments:                         0.122     0.122   0.0% |
  Pseudo density:                          433.299   433.292   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              397.176     2.361   0.0% |
  Atomic:                                   47.754    24.957   0.3% |
   XC Correction:                           22.797    22.797   0.2% |
  Calculate atomic Hamiltonians:           237.545   237.545   2.5% ||
  Communicate:                               0.213     0.213   0.0% |
  Poisson:                                   1.224     1.224   0.0% |
  XC 3D grid:                              108.080   108.080   1.1% |
 Orthonormalize:                            27.303     0.003   0.0% |
  calc_s_matrix:                             4.741     4.741   0.0% |
  inverse-cholesky:                          0.376     0.376   0.0% |
  projections:                              15.019    15.019   0.2% |
  rotate_psi_s:                              7.165     7.165   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      47.819    47.819   0.5% |
-------------------------------------------------------------------
Total:                                              9632.712 100.0%

Memory usage: 1.31 GiB
Date: Wed Mar 22 23:38:37 2023
