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

User:   lacmarco@node026.cluster
Date:   Wed Mar 22 20:27:57 2023
Arch:   x86_64
Pid:    47143
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 ...

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

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

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: 223.82 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    Pd                 
                                        Pd        
                   Au             Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PAu            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Au              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                APd    Au       Pd                
          Pd                                      
                          Au                      
                    Au                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Au     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 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 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 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 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 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 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 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 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 20:31:04  -174.863709
iter:   2 20:31:59  -165.602390  -1.25  -1.20
iter:   3 20:33:01  -167.596946  -1.58  -1.26
iter:   4 20:34:04  -161.213751  -1.40  -1.25
iter:   5 20:35:07  -149.112569  -0.72  -1.30
iter:   6 20:36:09  -144.588080  -1.31  -1.59
iter:   7 20:37:03  -138.118873  -1.92  -1.77
iter:   8 20:38:06  -135.631264  -1.92  -1.83
iter:   9 20:39:10  -135.330731  -2.45  -1.94
iter:  10 20:40:12  -136.271537  -2.23  -2.03
iter:  11 20:41:15  -134.900011  -2.83  -2.03
iter:  12 20:42:13  -134.734852  -3.32  -2.17
iter:  13 20:43:12  -134.575889c -3.15  -2.19
iter:  14 20:44:16  -134.471823c -3.05  -2.28
iter:  15 20:45:19  -134.418646c -3.16  -2.38
iter:  16 20:46:22  -134.382553c -3.70  -2.50
iter:  17 20:47:25  -134.337175c -3.49  -2.59
iter:  18 20:48:20  -134.318993c -3.68  -2.71
iter:  19 20:49:23  -134.308840c -4.28  -2.85
iter:  20 20:50:26  -134.306867c -4.42  -2.99
iter:  21 20:51:29  -134.301556c -4.44  -3.04
iter:  22 20:52:31  -134.304529c -5.08  -3.28
iter:  23 20:53:30  -134.301643c -5.31  -3.32
iter:  24 20:54:33  -134.302304c -5.54  -3.43
iter:  25 20:55:37  -134.300007c -5.48  -3.55
iter:  26 20:56:39  -134.300753c -6.29  -3.77
iter:  27 20:57:42  -134.300336c -6.42  -3.82
iter:  28 20:58:44  -134.300555c -6.54  -3.88
iter:  29 20:59:41  -134.300183c -6.15  -3.93
iter:  30 21:00:45  -134.300477c -6.54  -3.77
iter:  31 21:01:55  -134.300285c -6.88  -4.10c
iter:  32 21:03:13  -134.300752c -6.74  -4.17c
iter:  33 21:04:43  -134.300456c -7.17  -4.33c
iter:  34 21:06:04  -134.300563c -7.41c -4.46c

Converged after 34 iterations.

Dipole moment: (-156.412943, 1.221469, 0.152036) |e|*Ang

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

Kinetic:       -229.161693
Potential:      +30.724946
External:        +0.000000
XC:             +68.773886
Entropy (-ST):   -2.584943
Local:           -3.345230
--------------------------
Free energy:   -135.593035
Extrapolated:  -134.300563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46743    1.45906
  0   350     -0.45479    1.40776
  0   351     -0.42273    1.26607
  0   352     -0.39506    1.13350

  1   349     -0.40698    1.19151
  1   350     -0.38674    1.09242
  1   351     -0.36526    0.98527
  1   352     -0.36326    0.97530


Fermi level: -0.36820

No gap

Forces in eV/Ang:
  0 Au   -0.05705   -0.12518   -0.50642
  1 Au    0.18389    0.21850   -0.29483
  2 Au    0.22620   -0.21224   -0.49114
  3 Pd    0.02423   -0.00071    0.04762
  4 Pd   -0.05440    0.29890   -0.13375
  5 Pd   -0.25701    0.28349   -0.21228
  6 Pd   -0.00946    0.15347    0.10266
  7 Au    0.08497    0.24323    0.37169
  8 Pd    0.02788   -0.24339    0.25132
  9 Pd    0.10904    0.00541    0.22380
 10 Pd   -0.04644    0.13271    0.01009
 11 Pd   -0.11564    0.13083    0.25799
 12 Pd    0.06445    0.09271    0.11874
 13 Pd    0.11986   -0.08204    0.15272
 14 Pd   -0.26692   -0.01950   -0.26848
 15 Pd   -0.08527    0.19208   -0.41183
 16 Au    0.25799   -0.21223   -0.03374
 17 Pd    0.37296    0.07504    0.10266
 18 Pd    0.19893    0.02317    0.23875
 19 Pd   -0.07376   -0.01632   -0.04995
 20 Pd   -0.08452   -0.15165   -0.13174
 21 Au   -0.34402    0.07567    0.53150
 22 Pd   -0.09981   -0.12732   -0.31951
 23 Pd   -0.04134   -0.11472   -0.37458
 24 Pd   -0.07852   -0.10408    0.24217
 25 Pd    0.07745   -0.03922    0.00387
 26 Pd    0.19295   -0.20175    0.01869
 27 Pd    0.23057   -0.13986    0.02595
 28 Au   -0.39082    0.28595   -0.72508
 29 Pd   -0.33894   -0.03769   -0.21800
 30 Au    0.04632   -0.07942    0.18243
 31 Au   -0.30193   -0.20600    0.10336
 32 Pd    0.25447   -0.24786    0.17309
 33 Pd    0.34953   -0.14683    0.32008
 34 Pd   -0.17758    0.01632    0.28917
 35 Pd   -0.00622    0.01343    0.14030
 36 Pd   -0.01260   -0.02270    0.24391
 37 Pd   -0.09710   -0.04129    0.10656
 38 Pd    0.07192    0.06882   -0.06787
 39 Pd   -0.03813    0.00914   -0.00495
 40 Pd   -0.00447   -0.11279    0.23060
 41 Pd   -0.06971   -0.23902    0.07085
 42 Pd   -0.25526    0.12886    0.10734
 43 Pd    0.05858   -0.08444    0.24236
 44 Au    0.20778    0.23447    0.26122
 45 Pd    0.09410    0.04086   -0.29087
 46 Pd    0.05366    0.28686   -0.63654

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.275181   -0.012518    9.949358    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.094461    2.220495    9.970517    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.610726    4.009625   10.770273    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795344    1.832133   10.824148    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275446    3.694298   11.625398    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459999    1.494112   11.617545    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972719    3.313315   12.468426    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.186976    1.123645   12.495329    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693301    2.907187   13.302679    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906231    0.733423   13.299926    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378649    2.578356   14.097942    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576543    0.379524   14.122732    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082518    2.207916   14.928194    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292871   -0.008204   14.931592    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766229    1.830254   15.708859    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579579    4.050057   15.694523    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.511499    1.444540   16.551719    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318182    3.671913   16.565359    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198372    1.101639   17.398355    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966289    3.296335   17.369485    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886876    0.717717   18.180692    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.656111    2.939094   18.247016    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578125    0.353709   18.981302    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379159    2.553614   18.975794    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863407    4.386882   10.024217    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674190    6.592013   10.000387    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.197774    8.407965   10.821255    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.406350    6.215509   10.821982    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.832176    8.090293   11.566265    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042178    5.859285   11.616973    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.568669    7.687316   12.476403    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.738658    5.476012   12.468496    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.306332    7.304031   13.294856    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.520652    5.115488   13.309554    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.955907    6.964008   14.125850    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177857    4.765074   14.110963    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665184    6.593666   14.940711    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861548    4.393161   14.926976    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390484    6.236376   15.728919    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174666    8.429053   15.735211    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.075625    5.851775   16.578153    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.864287    8.037797   16.562178    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.743325    5.509499   17.385214    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.569896    7.686814   17.398715    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.506478    5.153619   18.219989    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290296    7.332903   18.164779    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.979031    6.991062   18.949599    ( 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 21:08:06  -149.803123  -1.35
iter:   2 21:09:28  -197.509550  -0.91  -1.66
iter:   3 21:10:50  -140.828759  -1.57  -1.36
iter:   4 21:12:11  -135.612320  -2.10  -1.93
iter:   5 21:13:33  -135.136035  -2.85  -2.31
iter:   6 21:14:55  -134.955580  -2.92  -2.39
iter:   7 21:16:23  -134.780949  -3.52  -2.42
iter:   8 21:17:47  -134.696540c -3.34  -2.57
iter:   9 21:19:09  -134.669307c -3.86  -2.77
iter:  10 21:20:30  -134.672546c -4.15  -2.92
iter:  11 21:21:51  -134.662645c -4.72  -2.97
iter:  12 21:23:11  -134.663947c -4.73  -3.05
iter:  13 21:24:29  -134.668748c -4.62  -3.13
iter:  14 21:25:45  -134.658945c -4.61  -3.06
iter:  15 21:27:00  -134.658676c -5.15  -3.41
iter:  16 21:28:14  -134.659724c -5.49  -3.45
iter:  17 21:29:28  -134.657618c -5.39  -3.57
iter:  18 21:30:42  -134.657849c -5.41  -3.55
iter:  19 21:31:53  -134.657344c -5.86  -3.83
iter:  20 21:32:56  -134.657457c -6.06  -3.80
iter:  21 21:33:51  -134.657193c -6.40  -3.98
iter:  22 21:34:53  -134.657495c -6.28  -4.10c
iter:  23 21:35:56  -134.656970c -6.84  -4.16c
iter:  24 21:36:58  -134.657254c -7.03  -4.24c
iter:  25 21:38:01  -134.657193c -6.97  -4.30c
iter:  26 21:38:57  -134.657292c -7.22  -4.38c
iter:  27 21:40:00  -134.657246c -7.23  -4.43c
iter:  28 21:41:04  -134.657299c -7.60c -4.63c

Converged after 28 iterations.

Dipole moment: (-158.291689, 2.217189, 0.148857) |e|*Ang

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

Kinetic:       -238.473980
Potential:      +38.468732
External:        +0.000000
XC:             +70.000629
Entropy (-ST):   -2.575745
Local:           -3.364807
--------------------------
Free energy:   -135.945171
Extrapolated:  -134.657299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47857    1.45481
  0   350     -0.46566    1.40214
  0   351     -0.43467    1.26478
  0   352     -0.41191    1.15615

  1   349     -0.41906    1.19084
  1   350     -0.40617    1.12805
  1   351     -0.37809    0.98835
  1   352     -0.37086    0.95225


Fermi level: -0.38042

No gap

Forces in eV/Ang:
  0 Au    0.08427   -0.01324   -0.04184
  1 Au    0.01613   -0.03155   -0.03226
  2 Au    0.03276    0.03938   -0.18862
  3 Pd   -0.08695    0.11344    0.03675
  4 Pd    0.04243    0.03453   -0.10719
  5 Pd    0.04808   -0.03797   -0.07908
  6 Pd   -0.08601   -0.00915    0.05910
  7 Au   -0.02923    0.01626   -0.13440
  8 Pd    0.02049    0.00572   -0.03648
  9 Pd   -0.00050   -0.05943    0.02340
 10 Pd    0.03399    0.00508    0.04738
 11 Pd   -0.00335   -0.10509   -0.00784
 12 Pd   -0.03378    0.04108    0.09955
 13 Pd    0.08227   -0.04939    0.08107
 14 Pd    0.01695    0.03152    0.14365
 15 Pd   -0.03280   -0.01818    0.17208
 16 Au   -0.04420    0.10217   -0.01384
 17 Pd    0.05476    0.05699    0.08394
 18 Pd    0.13187   -0.00040    0.16078
 19 Pd    0.03305   -0.03989    0.05534
 20 Pd   -0.03338    0.02485   -0.12001
 21 Au   -0.10060    0.10223    0.08579
 22 Pd   -0.06553   -0.03601   -0.21187
 23 Pd   -0.08563   -0.05248   -0.27340
 24 Pd    0.00304   -0.02673    0.14762
 25 Pd    0.07771   -0.07821    0.14571
 26 Pd   -0.19405    0.04545    0.01792
 27 Pd   -0.00488    0.01563    0.02610
 28 Au    0.07540   -0.06496   -0.25286
 29 Pd   -0.08355   -0.01086   -0.10840
 30 Au   -0.09287    0.03417   -0.01049
 31 Au    0.03076    0.09411    0.04907
 32 Pd    0.07724   -0.00221    0.02283
 33 Pd   -0.00527   -0.03364   -0.04466
 34 Pd    0.03433    0.00743    0.01040
 35 Pd    0.08963   -0.03976    0.09926
 36 Pd   -0.04023    0.02289    0.06584
 37 Pd   -0.06387    0.02953    0.09685
 38 Pd    0.02716   -0.01418    0.07219
 39 Pd   -0.01927    0.01186   -0.00612
 40 Pd   -0.06420   -0.11751    0.10956
 41 Pd    0.00020   -0.00289   -0.11289
 42 Pd    0.02966   -0.08396    0.10844
 43 Pd    0.05783   -0.07333    0.17662
 44 Au    0.03268   -0.02825    0.03127
 45 Pd    0.04018    0.03006   -0.16544
 46 Pd   -0.00333    0.16377   -0.28300

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.283983   -0.016461    9.934786    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.099862    2.220961    9.961106    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.618887    4.010198   10.738765    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785602    1.845434   10.829369    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279388    3.704053   11.610266    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460738    1.495064   11.604214    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962444    3.315169   12.477320    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.185167    1.130194   12.486647    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696238    2.903215   13.303193    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908253    0.726552   13.306942    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381752    2.581484   14.103694    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573943    0.369686   14.126734    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079782    2.214506   14.942142    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304813   -0.015566   14.944020    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763125    1.833582   15.720596    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574103    4.051588   15.706862    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.511234    1.452482   16.549450    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.331725    3.680033   16.577169    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217645    1.102034   17.421779    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968761    3.291342   17.375027    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881346    0.717740   18.164093    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.637741    2.952536   18.267225    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568531    0.347054   18.950340    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368320    2.545266   18.936560    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862266    4.381759   10.046163    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684787    6.582085   10.017562    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178680    8.409450   10.823715    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.410176    6.214675   10.825540    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.833570    8.088124   11.522754    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.025906    5.857291   11.600091    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.558653    7.689811   12.478652    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.736508    5.483127   12.476227    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.320253    7.299043   13.300838    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.526703    5.108738   13.310420    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.956548    6.965191   14.132587    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188258    4.760663   14.125289    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660222    6.595919   14.953091    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852199    4.395840   14.940375    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.395044    6.236025   15.736097    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171677    8.430619   15.734399    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.068006    5.835831   16.595411    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.862981    8.032897   16.550281    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.741936    5.502104   17.399989    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577800    7.676596   17.424068    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.514278    5.154776   18.228642    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296807    7.337210   18.139812    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.979664    7.015756   18.904240    ( 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 21:42:33  -140.373055  -1.91
iter:   2 21:43:36  -169.388135  -1.28  -1.87
iter:   3 21:44:38  -138.273573  -1.92  -1.52
iter:   4 21:45:41  -135.150362  -2.45  -2.09
iter:   5 21:46:41  -134.843044  -3.10  -2.56
iter:   6 21:47:38  -134.814402c -3.57  -2.76
iter:   7 21:48:42  -134.771979c -4.01  -2.83
iter:   8 21:49:45  -134.761799c -4.46  -2.99
iter:   9 21:50:48  -134.762555c -4.52  -3.06
iter:  10 21:51:51  -134.754588c -4.51  -3.14
iter:  11 21:52:46  -134.754321c -5.15  -3.34
iter:  12 21:53:49  -134.754303c -5.12  -3.40
iter:  13 21:54:52  -134.755446c -5.38  -3.36
iter:  14 21:56:01  -134.752420c -5.38  -3.52
iter:  15 21:57:16  -134.752870c -5.79  -3.58
iter:  16 21:58:30  -134.752365c -6.07  -3.69
iter:  17 21:59:44  -134.752464c -6.08  -3.70
iter:  18 22:00:58  -134.752273c -6.01  -3.89
iter:  19 22:02:12  -134.754368c -5.76  -4.03c
iter:  20 22:03:27  -134.752298c -6.42  -3.73
iter:  21 22:04:42  -134.752431c -7.09  -4.28c
iter:  22 22:05:57  -134.752301c -7.12  -4.37c
iter:  23 22:07:11  -134.752436c -7.14  -4.45c
iter:  24 22:08:16  -134.752409c -7.47c -4.57c

Converged after 24 iterations.

Dipole moment: (-157.040682, 2.659342, 0.145504) |e|*Ang

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

Kinetic:       -238.530532
Potential:      +38.371050
External:        +0.000000
XC:             +70.036411
Entropy (-ST):   -2.562138
Local:           -3.348270
--------------------------
Free energy:   -136.033478
Extrapolated:  -134.752409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48726    1.45353
  0   350     -0.47736    1.41334
  0   351     -0.44424    1.26741
  0   352     -0.42322    1.16736

  1   349     -0.42762    1.18868
  1   350     -0.41652    1.13462
  1   351     -0.38915    0.99861
  1   352     -0.37949    0.95034


Fermi level: -0.38943

No gap

Forces in eV/Ang:
  0 Au    0.03207   -0.02020    0.01023
  1 Au   -0.01997   -0.02998   -0.01625
  2 Au    0.01381    0.00364   -0.05686
  3 Pd   -0.03879    0.02951    0.06253
  4 Pd    0.01301   -0.03958   -0.04810
  5 Pd    0.04221   -0.03383   -0.03229
  6 Pd   -0.03210   -0.01033    0.07930
  7 Au   -0.06212   -0.03131   -0.03507
  8 Pd    0.01130    0.04907   -0.03429
  9 Pd    0.00483   -0.02505   -0.03154
 10 Pd    0.03646   -0.03111    0.01012
 11 Pd    0.02411   -0.03726   -0.06095
 12 Pd   -0.03788   -0.05163    0.01763
 13 Pd    0.01338    0.00239    0.02742
 14 Pd    0.06408    0.03228    0.06189
 15 Pd   -0.00786   -0.01358    0.12155
 16 Au   -0.01201    0.00644   -0.11166
 17 Pd   -0.02626    0.00404    0.04429
 18 Pd   -0.01455    0.00455    0.07388
 19 Pd    0.01422   -0.01052    0.10297
 20 Pd    0.01352    0.08714   -0.03740
 21 Au   -0.02538    0.03782    0.06916
 22 Pd   -0.04368    0.02662   -0.11841
 23 Pd   -0.06348   -0.02585   -0.09437
 24 Pd    0.00592    0.02259    0.08907
 25 Pd    0.07313   -0.05349    0.06027
 26 Pd   -0.08372    0.05915    0.02592
 27 Pd   -0.06576    0.04733    0.02204
 28 Au   -0.02003   -0.02113   -0.12313
 29 Pd    0.04339    0.02502   -0.03052
 30 Au    0.02470    0.06147    0.03121
 31 Au    0.02068    0.02036    0.07425
 32 Pd   -0.04575    0.01767   -0.00521
 33 Pd   -0.04558    0.00525   -0.03864
 34 Pd    0.03201   -0.02864   -0.06809
 35 Pd    0.01814    0.00258    0.00921
 36 Pd    0.03563   -0.01728    0.03205
 37 Pd    0.02780    0.02457    0.03557
 38 Pd   -0.03200   -0.06071   -0.00444
 39 Pd    0.02989    0.00280   -0.05245
 40 Pd   -0.00717   -0.05983    0.02209
 41 Pd    0.04057    0.02753   -0.17040
 42 Pd    0.05285   -0.03335    0.07343
 43 Pd    0.00711    0.01481    0.07738
 44 Au    0.01378   -0.05148    0.02982
 45 Pd    0.00370    0.00553   -0.02545
 46 Pd   -0.02400    0.06306   -0.06462

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.290718   -0.021933    9.926766    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.100381    2.218920    9.952854    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.625690    4.008677   10.715987    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777246    1.853684   10.840712    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281900    3.704117   11.597299    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464548    1.493273   11.593302    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954578    3.315778   12.492809    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.176268    1.129977   12.482806    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699068    2.906826   13.300868    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910706    0.720880   13.306623    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387602    2.579144   14.106977    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575571    0.362651   14.121513    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074015    2.209687   14.950063    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.311530   -0.018205   14.953319    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768982    1.839158   15.730409    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570447    4.052024   15.724244    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.512077    1.453512   16.531777    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.335651    3.683777   16.588280    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223150    1.103070   17.442100    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970823    3.288154   17.391472    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880872    0.729154   18.152317    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.625014    2.962870   18.288988    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558184    0.347759   18.920342    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355273    2.537784   18.907173    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861993    4.382550   10.068358    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.699584    6.570815   10.031572    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.162684    8.416585   10.828491    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.403897    6.220024   10.830132    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.826876    8.087349   11.484151    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.024101    5.860051   11.588354    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.559923    7.698870   12.485879    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.735796    5.486060   12.490632    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.320136    7.297629   13.303614    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.525330    5.106023   13.308270    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959644    6.961432   14.127420    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.193913    4.759911   14.132289    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663969    6.593754   14.964025    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852618    4.399848   14.950685    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392347    6.227589   15.736801    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174870    8.431587   15.726286    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064681    5.821098   16.606133    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.867923    8.033073   16.522154    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.746735    5.496339   17.416355    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581768    7.674958   17.445508    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.520778    5.149895   18.238345    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.300235    7.339713   18.125723    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.976831    7.035335   18.874763    ( 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 22:09:33  -136.132795  -2.20
iter:   2 22:10:20  -147.290634  -1.87  -2.18
iter:   3 22:11:15  -135.684635  -2.42  -1.75
iter:   4 22:12:10  -134.864791  -3.02  -2.35
iter:   5 22:12:56  -134.812217  -3.59  -2.84
iter:   6 22:14:04  -134.804602c -4.28  -3.05
iter:   7 22:15:17  -134.800268c -4.40  -3.15
iter:   8 22:16:31  -134.797660c -4.67  -3.27
iter:   9 22:17:44  -134.798706c -5.17  -3.42
iter:  10 22:18:57  -134.796663c -5.26  -3.48
iter:  11 22:20:10  -134.797076c -5.49  -3.50
iter:  12 22:21:22  -134.796192c -5.44  -3.72
iter:  13 22:22:35  -134.796163c -6.04  -3.77
iter:  14 22:23:48  -134.796010c -6.23  -3.88
iter:  15 22:25:01  -134.796118c -6.02  -3.88
iter:  16 22:26:14  -134.795751c -6.40  -4.23c
iter:  17 22:27:27  -134.796134c -6.62  -4.21c
iter:  18 22:28:39  -134.795958c -7.10  -4.36c
iter:  19 22:30:01  -134.796082c -7.05  -4.42c
iter:  20 22:31:20  -134.796055c -7.34  -4.51c
iter:  21 22:32:37  -134.796132c -7.36  -4.60c
iter:  22 22:33:59  -134.796061c -7.67c -4.75c

Converged after 22 iterations.

Dipole moment: (-155.347757, 3.254876, 0.141274) |e|*Ang

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

Kinetic:       -238.488853
Potential:      +38.259710
External:        +0.000000
XC:             +70.037967
Entropy (-ST):   -2.548817
Local:           -3.330477
--------------------------
Free energy:   -136.070469
Extrapolated:  -134.796061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49842    1.45907
  0   350     -0.48976    1.42425
  0   351     -0.45468    1.27057
  0   352     -0.43521    1.17819

  1   349     -0.43610    1.18248
  1   350     -0.42621    1.13429
  1   351     -0.40040    1.00607
  1   352     -0.38895    0.94886


Fermi level: -0.39919

No gap

Forces in eV/Ang:
  0 Au   -0.01828   -0.00333   -0.00113
  1 Au   -0.02102    0.00251    0.00833
  2 Au    0.00424   -0.04103    0.02492
  3 Pd   -0.00780    0.00391    0.04144
  4 Pd    0.00203   -0.02238   -0.00405
  5 Pd   -0.01244   -0.01770   -0.01492
  6 Pd   -0.01687   -0.02453    0.04533
  7 Au   -0.00266    0.00072    0.00293
  8 Pd    0.02713    0.02820    0.00298
  9 Pd    0.00886    0.01021   -0.02189
 10 Pd   -0.00099    0.02274   -0.03506
 11 Pd    0.00483    0.01398   -0.12595
 12 Pd    0.01886   -0.03200    0.02604
 13 Pd   -0.00019   -0.01875    0.02333
 14 Pd    0.03516    0.03649   -0.03008
 15 Pd    0.02269   -0.02831    0.03776
 16 Au   -0.00680   -0.01572   -0.07618
 17 Pd   -0.02853   -0.03100   -0.01211
 18 Pd   -0.05669   -0.00644    0.00261
 19 Pd   -0.02349    0.01797    0.06324
 20 Pd    0.01431    0.05043   -0.00532
 21 Au    0.03205    0.00039    0.05690
 22 Pd   -0.02242    0.05452   -0.05354
 23 Pd   -0.04935   -0.02386    0.04364
 24 Pd   -0.00039    0.02335    0.04025
 25 Pd    0.02067   -0.01230    0.02391
 26 Pd   -0.01055    0.03393    0.00963
 27 Pd   -0.01450    0.00869    0.02220
 28 Au    0.01407   -0.01767   -0.03282
 29 Pd    0.03042    0.02865    0.01643
 30 Au   -0.02310    0.00538    0.01717
 31 Au    0.04790    0.02479    0.02075
 32 Pd   -0.04305   -0.00068   -0.01018
 33 Pd   -0.03425   -0.01628   -0.02221
 34 Pd   -0.00238   -0.02655   -0.08606
 35 Pd   -0.03179    0.00547   -0.03611
 36 Pd    0.06347   -0.02233    0.00301
 37 Pd    0.03112   -0.02115    0.04544
 38 Pd   -0.02207   -0.03743   -0.00462
 39 Pd    0.03596   -0.02482   -0.02409
 40 Pd    0.03063    0.00675   -0.03885
 41 Pd    0.00988   -0.00588   -0.08328
 42 Pd    0.02925    0.03896    0.04032
 43 Pd   -0.00221    0.01742    0.00993
 44 Au    0.00074   -0.00230    0.03637
 45 Pd   -0.01383   -0.00174    0.01807
 46 Pd   -0.01688    0.01863    0.01910

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.290966   -0.024363    9.922273    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.098567    2.219047    9.950432    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.629201    4.002649   10.709245    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772961    1.857884   10.849767    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283217    3.702667   11.591530    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463639    1.490895   11.586724    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949100    3.313051   12.503928    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.173566    1.131089   12.481598    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703786    2.910737   13.301030    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912869    0.719998   13.304724    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389255    2.582126   14.103826    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576177    0.361711   14.104165    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074834    2.205115   14.957348    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.314768   -0.022355   14.960440    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774462    1.845807   15.729969    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571803    4.048754   15.734666    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.511636    1.452399   16.516878    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.334887    3.681644   16.590988    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219520    1.102544   17.450640    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968418    3.289133   17.404642    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881897    0.738572   18.146500    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.623495    2.967223   18.305075    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551328    0.354264   18.901577    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.344061    2.531584   18.900470    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861647    4.385127   10.082216    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.707415    6.565106   10.040358    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.155175    8.422852   10.831291    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401117    6.222262   10.834706    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.826815    8.084853   11.464024    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.025353    5.864282   11.585320    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.555989    7.702065   12.490455    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.741415    5.490737   12.498057    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.316336    7.296301   13.303869    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.521541    5.102185   13.305232    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959977    6.957110   14.115780    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192339    4.759933   14.131114    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672763    6.590480   14.968936    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855632    4.398304   14.961078    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389361    6.220519   15.737157    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180064    8.428714   15.720939    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.067010    5.816255   16.605980    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.870239    8.031468   16.502642    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.751384    5.499348   17.427745    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583491    7.675537   17.455543    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.523683    5.148772   18.246971    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.300142    7.340676   18.121254    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.974007    7.046038   18.863722    ( 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 22:36:02  -134.860726  -2.64
iter:   2 22:37:20  -134.852948  -3.42  -2.88
iter:   3 22:38:37  -134.912599c -3.78  -2.91
iter:   4 22:39:47  -134.815962c -4.21  -2.77
iter:   5 22:41:01  -134.815290c -4.70  -3.28
iter:   6 22:42:14  -134.813979c -4.82  -3.39
iter:   7 22:43:26  -134.814066c -5.01  -3.49
iter:   8 22:44:38  -134.813751c -5.36  -3.64
iter:   9 22:45:53  -134.815071c -5.56  -3.78
iter:  10 22:47:07  -134.812920c -5.64  -3.72
iter:  11 22:48:22  -134.813693c -6.00  -3.83
iter:  12 22:49:35  -134.813216c -6.17  -4.01c
iter:  13 22:50:51  -134.813345c -6.54  -4.13c
iter:  14 22:52:06  -134.813150c -6.64  -4.22c
iter:  15 22:53:22  -134.813265c -6.70  -4.37c
iter:  16 22:54:36  -134.812977c -6.93  -4.47c
iter:  17 22:55:52  -134.813197c -7.27  -4.44c
iter:  18 22:57:07  -134.813095c -7.55c -4.65c

Converged after 18 iterations.

Dipole moment: (-154.702405, 3.662730, 0.137227) |e|*Ang

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

Kinetic:       -238.219136
Potential:      +37.970738
External:        +0.000000
XC:             +70.028335
Entropy (-ST):   -2.543020
Local:           -3.321522
--------------------------
Free energy:   -136.084605
Extrapolated:  -134.813095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50409    1.46219
  0   350     -0.49591    1.42943
  0   351     -0.45997    1.27242
  0   352     -0.44099    1.18254

  1   349     -0.44050    1.18017
  1   350     -0.43079    1.13280
  1   351     -0.40604    1.00984
  1   352     -0.39323    0.94583


Fermi level: -0.40407

No gap

Forces in eV/Ang:
  0 Au   -0.03371    0.00033    0.00957
  1 Au   -0.01302    0.01803    0.01880
  2 Au   -0.00410   -0.02786    0.03875
  3 Pd   -0.00418   -0.00548    0.02235
  4 Pd   -0.00090   -0.00279    0.00607
  5 Pd   -0.00486   -0.01570   -0.01626
  6 Pd    0.02211    0.01629    0.02828
  7 Au   -0.00914   -0.01187    0.03077
  8 Pd    0.00874    0.02629    0.00846
  9 Pd    0.00538    0.00645   -0.00965
 10 Pd    0.00798    0.00904   -0.04101
 11 Pd   -0.00574    0.01745   -0.07642
 12 Pd    0.01711   -0.01939    0.02726
 13 Pd    0.00404   -0.01069   -0.00824
 14 Pd    0.01429    0.01018   -0.02112
 15 Pd    0.02125   -0.01324    0.02109
 16 Au   -0.01181   -0.02290   -0.04023
 17 Pd   -0.02030   -0.02805   -0.01658
 18 Pd   -0.04292   -0.00872   -0.02286
 19 Pd   -0.01405    0.02556    0.03483
 20 Pd   -0.00324    0.01981   -0.02258
 21 Au    0.01232    0.01283    0.01498
 22 Pd   -0.01273    0.03370   -0.02451
 23 Pd   -0.02771   -0.02155    0.05600
 24 Pd   -0.00137    0.01528    0.02848
 25 Pd    0.00872   -0.00701   -0.00981
 26 Pd    0.01518    0.00960    0.00643
 27 Pd    0.00561   -0.00380    0.02449
 28 Au   -0.00394    0.00148   -0.00849
 29 Pd    0.01581    0.01057    0.02632
 30 Au    0.02109    0.00345   -0.00518
 31 Au    0.01159   -0.03521    0.00956
 32 Pd   -0.04163   -0.00057   -0.00595
 33 Pd   -0.01026   -0.00721   -0.01163
 34 Pd   -0.00162   -0.02031   -0.05859
 35 Pd   -0.02336   -0.00157   -0.02467
 36 Pd    0.02869   -0.01555    0.00090
 37 Pd    0.02099   -0.00501    0.02012
 38 Pd    0.00562   -0.02277    0.00808
 39 Pd    0.02247   -0.02348   -0.00006
 40 Pd    0.02274    0.02660   -0.04938
 41 Pd    0.00127   -0.00483   -0.04403
 42 Pd    0.01322    0.04075    0.01932
 43 Pd   -0.01094    0.01496   -0.01424
 44 Au    0.00259    0.00849    0.02220
 45 Pd    0.00138   -0.00218    0.01079
 46 Pd   -0.00953    0.00705    0.02659

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.286712   -0.025943    9.920926    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.095818    2.221724    9.951582    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.630882    3.995671   10.709172    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768874    1.860512   10.858691    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284240    3.701975   11.587970    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463270    1.486709   11.579451    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949154    3.314782   12.515323    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.169757    1.129622   12.484784    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707639    2.917229   13.301987    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914898    0.719625   13.302517    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392199    2.584690   14.096271    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575542    0.362650   14.083522    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077222    2.199885   14.966701    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.318220   -0.026590   14.963538    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779823    1.851047   15.728496    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575330    4.045052   15.745799    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509086    1.449079   16.502153    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.332017    3.676878   16.591110    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212502    1.100926   17.453641    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.965561    3.293239   17.418028    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881360    0.747075   18.137951    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.622766    2.973186   18.317032    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544751    0.362373   18.884882    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.332714    2.524149   18.901925    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861271    4.388599   10.096263    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.714240    6.559761   10.044928    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.151380    8.428121   10.834157    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400337    6.223159   10.841460    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.826153    8.083435   11.448288    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.027569    5.867943   11.586448    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.557318    7.705148   12.491985    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.745844    5.487674   12.504550    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.308386    7.295501   13.303448    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.518107    5.098818   13.301393    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960458    6.951592   14.100658    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189108    4.759207   14.128049    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681172    6.586505   14.972768    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859868    4.397511   14.970628    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389161    6.212820   15.739467    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186127    8.423729   15.717959    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.070908    5.816341   16.599514    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871859    8.029974   16.483447    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.756253    5.506207   17.438263    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583234    7.677474   17.460892    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.526252    5.149055   18.255495    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.301083    7.341221   18.118333    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.970935    7.055029   18.858256    ( 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 22:58:59  -134.915463  -2.63
iter:   2 23:00:14  -135.934818  -2.99  -2.72
iter:   3 23:01:28  -134.834346  -3.35  -2.24
iter:   4 23:02:43  -134.824657  -4.28  -3.09
iter:   5 23:03:57  -134.823931c -4.69  -3.24
iter:   6 23:04:52  -134.822658c -4.83  -3.35
iter:   7 23:05:55  -134.822720c -5.02  -3.42
iter:   8 23:06:59  -134.822931c -5.28  -3.62
iter:   9 23:08:03  -134.821705c -5.46  -3.74
iter:  10 23:09:06  -134.822815c -5.75  -3.82
iter:  11 23:10:08  -134.821871c -5.87  -3.82
iter:  12 23:11:04  -134.821818c -6.27  -4.07c
iter:  13 23:12:05  -134.821850c -6.44  -4.15c
iter:  14 23:13:01  -134.821596c -6.52  -4.28c
iter:  15 23:13:52  -134.821767c -6.84  -4.38c
iter:  16 23:14:42  -134.821745c -7.22  -4.47c
iter:  17 23:15:38  -134.821675c -7.34  -4.51c
iter:  18 23:16:35  -134.821801c -7.35  -4.50c
iter:  19 23:17:47  -134.821779c -7.63c -4.67c

Converged after 19 iterations.

Dipole moment: (-154.284192, 4.005093, 0.133622) |e|*Ang

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

Kinetic:       -238.144065
Potential:      +37.905600
External:        +0.000000
XC:             +70.003938
Entropy (-ST):   -2.538852
Local:           -3.317826
--------------------------
Free energy:   -136.091205
Extrapolated:  -134.821779

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50842    1.46435
  0   350     -0.49985    1.43004
  0   351     -0.46429    1.27493
  0   352     -0.44576    1.18728

  1   349     -0.44428    1.18012
  1   350     -0.43392    1.12959
  1   351     -0.40980    1.00971
  1   352     -0.39664    0.94399


Fermi level: -0.40786

No gap

Forces in eV/Ang:
  0 Au   -0.01138    0.00968    0.00232
  1 Au   -0.00343    0.01799    0.03008
  2 Au   -0.00686   -0.00257    0.02279
  3 Pd   -0.00614   -0.01300   -0.00925
  4 Pd    0.01602    0.00318    0.01235
  5 Pd   -0.00627   -0.00039   -0.01274
  6 Pd    0.00228   -0.00633    0.00709
  7 Au    0.03661    0.01916    0.02575
  8 Pd   -0.00620   -0.01547    0.02487
  9 Pd   -0.01678    0.00282    0.01702
 10 Pd    0.00166   -0.00740   -0.00619
 11 Pd   -0.00622    0.00556    0.00051
 12 Pd    0.01654    0.00872    0.00386
 13 Pd   -0.00337   -0.00413   -0.01244
 14 Pd   -0.01664   -0.01856   -0.01801
 15 Pd    0.01866    0.01109   -0.01817
 16 Au    0.00807   -0.01395   -0.00171
 17 Pd    0.00391   -0.01191    0.00064
 18 Pd   -0.01624   -0.00243   -0.02152
 19 Pd   -0.01256    0.02928   -0.00375
 20 Pd   -0.01877   -0.01514   -0.01819
 21 Au   -0.01788    0.02073   -0.01511
 22 Pd   -0.00956   -0.00257    0.00248
 23 Pd    0.00850   -0.01220    0.02679
 24 Pd   -0.00712   -0.00203   -0.01493
 25 Pd   -0.01423   -0.00907   -0.02158
 26 Pd    0.01846   -0.00777   -0.00525
 27 Pd    0.02302   -0.01129   -0.01153
 28 Au    0.00296   -0.01102    0.00517
 29 Pd   -0.00608   -0.00011    0.02112
 30 Au   -0.00672   -0.03595   -0.01439
 31 Au    0.00723    0.00105   -0.00758
 32 Pd    0.01129   -0.00024    0.01973
 33 Pd    0.01222    0.01185    0.02885
 34 Pd   -0.00599    0.00320   -0.01003
 35 Pd    0.00085   -0.00900    0.00266
 36 Pd   -0.01032    0.00072   -0.02032
 37 Pd   -0.00297    0.00901    0.00851
 38 Pd    0.02167    0.00168    0.00899
 39 Pd   -0.00118   -0.01580   -0.00494
 40 Pd    0.00837    0.01920   -0.03228
 41 Pd   -0.00804   -0.00858    0.01400
 42 Pd   -0.01264    0.02688   -0.00752
 43 Pd   -0.00333    0.00331   -0.02499
 44 Au    0.01368    0.01870    0.01934
 45 Pd    0.00284    0.00035    0.01239
 46 Pd   -0.00278    0.01023    0.00250

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.391    28.391   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    126.570   126.570   1.2% |
Hamiltonian:                                37.901     0.101   0.0% |
 Atomic:                                    19.841    18.814   0.2% |
  XC Correction:                             1.027     1.027   0.0% |
 Calculate atomic Hamiltonians:             11.867    11.867   0.1% |
 Communicate:                                0.194     0.194   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 5.843     5.843   0.1% |
LCAO initialization:                        93.299     0.403   0.0% |
 LCAO eigensolver:                           6.752     0.002   0.0% |
  Calculate projections:                     0.030     0.030   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 2.416     2.416   0.0% |
  Orbital Layouts:                           0.357     0.357   0.0% |
  Potential matrix:                          3.874     3.874   0.0% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              85.015    85.015   0.8% |
 Set positions (LCAO WFS):                   1.128     0.197   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.585     0.585   0.0% |
  ST tci:                                    0.267     0.267   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                0.640     0.640   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                9880.039  1357.479  13.3% |----|
 Davidson:                                7272.752  1400.904  13.7% |----|
  Apply H:                                 728.913   716.104   7.0% |--|
   HMM T:                                   12.809    12.809   0.1% |
  Subspace diag:                          1223.592     0.036   0.0% |
   calc_h_matrix:                          892.516   194.931   1.9% ||
    Apply H:                               697.586   684.260   6.7% |--|
     HMM T:                                 13.326    13.326   0.1% |
   diagonalize:                             34.040    34.040   0.3% |
   rotate_psi:                             296.999   296.999   2.9% ||
  calc. matrices:                         2690.863  1275.656  12.5% |----|
   Apply H:                               1415.207  1389.282  13.6% |----|
    HMM T:                                  25.925    25.925   0.3% |
  diagonalize:                             653.686   653.686   6.4% |--|
  rotate_psi:                              574.795   574.795   5.6% |-|
 Density:                                  748.765     0.007   0.0% |
  Atomic density matrices:                   2.115     2.115   0.0% |
  Mix:                                     282.786   282.786   2.8% ||
  Multipole moments:                         0.113     0.113   0.0% |
  Pseudo density:                          463.744   463.737   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              476.687     2.059   0.0% |
  Atomic:                                  130.190   107.155   1.0% |
   XC Correction:                           23.036    23.036   0.2% |
  Calculate atomic Hamiltonians:           232.998   232.998   2.3% ||
  Communicate:                               0.805     0.805   0.0% |
  Poisson:                                   0.983     0.983   0.0% |
  XC 3D grid:                              109.652   109.652   1.1% |
 Orthonormalize:                            24.355     0.003   0.0% |
  calc_s_matrix:                             3.961     3.961   0.0% |
  inverse-cholesky:                          0.735     0.735   0.0% |
  projections:                              13.800    13.800   0.1% |
  rotate_psi_s:                              5.857     5.857   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      43.865    43.865   0.4% |
-------------------------------------------------------------------
Total:                                             10210.735 100.0%

Memory usage: 1.30 GiB
Date: Wed Mar 22 23:18:08 2023
