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

User:   lacmarco@node040.cluster
Date:   Wed Mar 22 17:23:57 2023
Arch:   x86_64
Pid:    74651
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: 224.02 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        
                   Pd             Au              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Au          
                PPd            PPd                
          Pd             Pd             Pd        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd    Pd       Pd                
          Au                                      
                          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 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    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 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     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 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 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 17:27:25  -173.176143
iter:   2 17:28:35  -162.474894  -1.31  -1.21
iter:   3 17:29:47  -168.796179  -1.49  -1.27
iter:   4 17:30:59  -162.842818  -1.25  -1.25
iter:   5 17:32:10  -149.483702  -0.67  -1.31
iter:   6 17:33:22  -141.671323  -1.61  -1.67
iter:   7 17:34:33  -136.816106  -1.89  -1.78
iter:   8 17:35:44  -135.386181  -2.22  -1.82
iter:   9 17:36:55  -135.547406  -2.29  -1.94
iter:  10 17:38:08  -134.364532  -2.46  -1.99
iter:  11 17:39:21  -134.132664  -3.11  -2.14
iter:  12 17:40:33  -133.963691  -3.02  -2.18
iter:  13 17:41:34  -133.917159c -2.99  -2.27
iter:  14 17:42:29  -133.770461c -3.05  -2.30
iter:  15 17:43:24  -134.174518  -3.21  -2.41
iter:  16 17:44:30  -133.763390  -3.45  -2.32
iter:  17 17:45:47  -133.694631  -3.92  -2.48
iter:  18 17:47:05  -133.697840c -3.76  -2.61
iter:  19 17:48:22  -133.685001c -4.07  -2.71
iter:  20 17:49:39  -133.674561c -4.09  -2.78
iter:  21 17:50:56  -133.674579c -4.10  -2.94
iter:  22 17:52:12  -133.672626c -4.31  -3.06
iter:  23 17:53:24  -133.670607c -4.92  -3.11
iter:  24 17:54:34  -133.665297c -5.05  -3.24
iter:  25 17:55:44  -133.665155c -5.09  -3.55
iter:  26 17:56:56  -133.664812c -5.78  -3.72
iter:  27 17:58:08  -133.664951c -6.34  -3.79
iter:  28 17:59:20  -133.664561c -6.02  -3.88
iter:  29 18:00:32  -133.664760c -6.39  -4.00
iter:  30 18:01:43  -133.664581c -7.11  -4.09c
iter:  31 18:02:54  -133.664922c -6.68  -4.11c
iter:  32 18:04:06  -133.664803c -7.06  -4.18c
iter:  33 18:05:19  -133.664984c -7.15  -4.33c
iter:  34 18:06:30  -133.664873c -7.32  -4.43c
iter:  35 18:07:42  -133.665033c -7.49c -4.57c

Converged after 35 iterations.

Dipole moment: (-155.471304, 1.995737, 0.154683) |e|*Ang

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

Kinetic:       -219.024941
Potential:      +23.155247
External:        +0.000000
XC:             +66.874689
Entropy (-ST):   -2.555088
Local:           -3.392483
--------------------------
Free energy:   -134.942577
Extrapolated:  -133.665033

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44525    1.45990
  0   350     -0.42631    1.38206
  0   351     -0.40944    1.30779
  0   352     -0.36139    1.07771

  1   349     -0.38827    1.20912
  1   350     -0.37738    1.15652
  1   351     -0.35590    1.05038
  1   352     -0.33694    0.95564


Fermi level: -0.34582

No gap

Forces in eV/Ang:
  0 Au   -0.09354   -0.14326   -0.08250
  1 Au    0.02815    0.02188   -0.22725
  2 Pd   -0.05504    0.00434   -0.17288
  3 Au    0.32860   -0.14062   -0.33602
  4 Au   -0.03682    0.07001   -0.61089
  5 Pd   -0.16341   -0.04963   -0.12038
  6 Pd   -0.06356    0.11448    0.24690
  7 Pd   -0.05281   -0.09274    0.30615
  8 Pd    0.03025   -0.28606    0.26063
  9 Pd    0.05700   -0.06219    0.06511
 10 Pd   -0.00920   -0.29396    0.25607
 11 Pd    0.03621    0.25590   -0.05298
 12 Pd   -0.07171    0.16838   -0.06250
 13 Pd   -0.08286    0.35781   -0.16232
 14 Pd    0.04313    0.32439   -0.11596
 15 Pd   -0.11144   -0.32536    0.24941
 16 Pd    0.19135    0.14279    0.10482
 17 Pd    0.18203   -0.13619    0.30518
 18 Pd   -0.09473    0.15474    0.32362
 19 Pd    0.06502   -0.04232   -0.01363
 20 Pd   -0.04369    0.10233    0.09946
 21 Pd    0.05360    0.01694   -0.11841
 22 Pd   -0.01060    0.15587   -0.35329
 23 Pd   -0.28739   -0.11080   -0.63431
 24 Pd    0.03043    0.05152    0.25869
 25 Pd    0.05449   -0.03455    0.28319
 26 Pd    0.13114   -0.26459    0.15239
 27 Pd    0.06050    0.06363   -0.04154
 28 Pd   -0.08559    0.07642   -0.21775
 29 Pd   -0.08222    0.22181   -0.26136
 30 Pd   -0.04487    0.33986   -0.14165
 31 Au   -0.36402    0.01708   -0.38467
 32 Pd    0.20283    0.12544   -0.27450
 33 Au    0.18522   -0.16606   -0.15968
 34 Pd   -0.18137   -0.03796   -0.21734
 35 Pd    0.32105   -0.06823    0.23747
 36 Au   -0.16901    0.13886    0.11095
 37 Pd   -0.21795   -0.22405    0.13783
 38 Au    0.17495   -0.14428    0.38770
 39 Au   -0.10790    0.22831   -0.04879
 40 Pd    0.04912   -0.43962    0.39894
 41 Au    0.11532    0.02508    0.34524
 42 Pd   -0.05248   -0.26157    0.40729
 43 Pd    0.15936    0.06848    0.55126
 44 Pd   -0.01348   -0.08661   -0.14133
 45 Pd   -0.00131   -0.03146   -0.01268
 46 Pd   -0.00230    0.19414   -0.43476

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.271532   -0.014326    9.991750    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.078887    2.200833    9.977275    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582602    4.031283   10.802098    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.825781    1.818142   10.785784    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.277204    3.671410   11.577684    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469359    1.460801   11.626735    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967309    3.309416   12.482850    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173198    1.090049   12.488775    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693539    2.902920   13.303609    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901028    0.726663   13.284058    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382373    2.535690   14.122540    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591728    0.392031   14.091635    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068901    2.215484   14.910070    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272599    0.035781   14.900088    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797233    1.864643   15.724110    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576962    3.998313   15.760648    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504834    1.480043   16.565575    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299089    3.650789   16.585611    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169006    1.114796   17.406842    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980167    3.293736   17.373116    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890958    0.743114   18.203812    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695874    2.933221   18.182025    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587046    0.382028   18.977924    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354554    2.554006   18.949822    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874301    4.402443   10.025869    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671893    6.592480   10.028319    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191593    8.401680   10.834625    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389343    6.235858   10.815233    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862699    8.069340   11.616998    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067850    5.885234   11.612637    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559550    7.729244   12.443995    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.732449    5.498320   12.419693    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.301169    7.341361   13.250096    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.504222    5.113565   13.261579    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.955529    6.958580   14.075199    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.210584    4.756908   14.120680    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.649544    6.609821   14.927415    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.849463    4.374885   14.930103    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.400788    6.215066   15.774476    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.167689    8.450970   15.730827    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080984    5.819092   16.594987    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.882790    8.064207   16.589617    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.763604    5.470456   17.415209    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579974    7.702105   17.429606    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484352    5.121511   18.179733    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280755    7.325671   18.192598    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973435    6.981790   18.969777    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:09:44  -146.534349  -1.35
iter:   2 18:11:02  -198.489288  -0.95  -1.70
iter:   3 18:12:21  -140.349887  -1.55  -1.36
iter:   4 18:13:38  -135.228736  -2.09  -1.94
iter:   5 18:14:56  -134.684103  -2.89  -2.31
iter:   6 18:16:02  -134.413045  -2.95  -2.38
iter:   7 18:17:00  -134.126997  -3.21  -2.37
iter:   8 18:17:59  -134.061832  -3.35  -2.59
iter:   9 18:19:05  -134.027978c -4.13  -2.71
iter:  10 18:20:28  -134.014005c -3.70  -2.81
iter:  11 18:21:51  -134.013834c -4.35  -2.97
iter:  12 18:23:14  -134.009897c -4.74  -3.01
iter:  13 18:24:37  -134.027288c -4.54  -3.10
iter:  14 18:26:00  -134.006750c -4.87  -2.91
iter:  15 18:27:23  -134.003737c -4.78  -3.22
iter:  16 18:28:46  -134.003458c -5.25  -3.35
iter:  17 18:30:05  -134.003174c -5.54  -3.42
iter:  18 18:31:15  -134.003081c -5.41  -3.51
iter:  19 18:32:31  -134.002850c -5.45  -3.60
iter:  20 18:33:46  -134.007537c -5.42  -3.57
iter:  21 18:35:02  -134.002918c -5.79  -3.45
iter:  22 18:36:17  -134.002850c -6.21  -3.92
iter:  23 18:37:33  -134.003063c -6.42  -4.01c
iter:  24 18:38:48  -134.003004c -6.51  -4.06c
iter:  25 18:40:03  -134.002893c -6.69  -4.18c
iter:  26 18:41:18  -134.003345c -6.97  -4.24c
iter:  27 18:42:34  -134.002877c -7.10  -4.13c
iter:  28 18:43:48  -134.002935c -7.19  -4.31c
iter:  29 18:45:03  -134.003042c -7.30  -4.48c
iter:  30 18:46:19  -134.003004c -7.52c -4.56c

Converged after 30 iterations.

Dipole moment: (-158.928705, 1.274634, 0.152088) |e|*Ang

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

Kinetic:       -226.140308
Potential:      +29.160515
External:        +0.000000
XC:             +67.649995
Entropy (-ST):   -2.543368
Local:           -3.401523
--------------------------
Free energy:   -135.274688
Extrapolated:  -134.003004

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44714    1.43617
  0   350     -0.43215    1.37357
  0   351     -0.41265    1.28679
  0   352     -0.36954    1.07933

  1   349     -0.39686    1.21279
  1   350     -0.38445    1.15283
  1   351     -0.36317    1.04763
  1   352     -0.34180    0.94089


Fermi level: -0.35364

No gap

Forces in eV/Ang:
  0 Au    0.04844    0.01103   -0.04919
  1 Au    0.11168   -0.11916    0.01721
  2 Pd   -0.03817   -0.01842   -0.05363
  3 Au    0.00133   -0.01919   -0.18869
  4 Au    0.02152   -0.04847   -0.28386
  5 Pd    0.00804    0.07043   -0.11187
  6 Pd   -0.05305   -0.07824   -0.04201
  7 Pd    0.00615    0.11010   -0.07946
  8 Pd   -0.00896    0.05644   -0.03691
  9 Pd    0.05600    0.06648   -0.05025
 10 Pd    0.04027    0.11276   -0.01869
 11 Pd   -0.06861   -0.03614    0.08865
 12 Pd   -0.03918    0.00934    0.05355
 13 Pd   -0.00436   -0.09422    0.10922
 14 Pd   -0.01823   -0.05853    0.03338
 15 Pd    0.01566    0.06982   -0.03292
 16 Pd    0.05139   -0.08638   -0.07900
 17 Pd    0.13510   -0.01995    0.12429
 18 Pd    0.06175   -0.00816    0.19093
 19 Pd    0.05793   -0.13898    0.08809
 20 Pd   -0.07485    0.11117   -0.00152
 21 Pd   -0.07459   -0.02257    0.00572
 22 Pd   -0.00668    0.15221   -0.10220
 23 Pd   -0.18777   -0.04446   -0.25333
 24 Pd   -0.05027   -0.08245    0.06920
 25 Pd    0.06484   -0.00525    0.09932
 26 Pd    0.01642    0.05117   -0.01963
 27 Pd   -0.01014    0.03871   -0.05900
 28 Pd   -0.02046    0.05847   -0.13556
 29 Pd   -0.12096    0.01624   -0.20917
 30 Pd   -0.07065   -0.00309    0.07415
 31 Au    0.05222    0.01637    0.19830
 32 Pd   -0.05159   -0.06765    0.05384
 33 Au   -0.01144   -0.01153    0.10768
 34 Pd   -0.01705    0.00439    0.07684
 35 Pd   -0.04958    0.00486    0.02356
 36 Au    0.03536   -0.06646    0.00992
 37 Pd    0.07385    0.08847    0.03265
 38 Au   -0.04321   -0.00851   -0.11434
 39 Au    0.00833    0.04658    0.05656
 40 Pd    0.05524   -0.09828    0.20682
 41 Au   -0.01605    0.01318   -0.16949
 42 Pd    0.02789   -0.09864    0.20192
 43 Pd    0.12050    0.00413    0.26282
 44 Pd   -0.03672   -0.04152   -0.00320
 45 Pd    0.05091    0.04640    0.02587
 46 Pd   -0.04545    0.11643   -0.15201

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.275048   -0.016111    9.984417    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.092163    2.187767    9.974412    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577102    4.029284   10.792344    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.832897    1.812983   10.757239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278866    3.667390   11.532506    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466809    1.467745   11.611482    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959939    3.302958   12.483314    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172778    1.100584   12.486242    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693162    2.903264   13.304943    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908594    0.732893   13.279733    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386749    2.542261   14.125845    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584705    0.393352   14.100578    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062934    2.220113   14.914825    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270349    0.032668   14.909047    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796078    1.864873   15.725442    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576379    3.999345   15.762196    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514725    1.473262   16.558827    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318286    3.645638   16.606191    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.174008    1.117149   17.435379    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988123    3.277059   17.382829    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881534    0.757906   18.205748    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688541    2.931017   18.180165    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586063    0.402613   18.958833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.327143    2.546609   18.907615    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869238    4.394174   10.039209    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680410    6.591152   10.045599    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.196237    8.401882   10.835626    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389474    6.241601   10.807654    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858562    8.077599   11.596992    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052374    5.891779   11.583349    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550578    7.736096   12.449411    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.730662    5.500541   12.434054    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.299611    7.336338   13.250390    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.506849    5.108736   13.270420    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.949748    6.958273   14.079317    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.211760    4.756013   14.128389    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.649976    6.605218   14.930892    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853228    4.380180   14.936732    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.399590    6.211041   15.769712    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.166347    8.461098   15.736215    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088297    5.798614   16.626925    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.883412    8.066235   16.577692    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.765658    5.453712   17.446768    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.597033    7.704026   17.471131    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479897    5.114961   18.176374    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286507    7.330272   18.195266    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.968225    6.999124   18.943303    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:48:09  -138.063551  -1.94
iter:   2 18:49:24  -163.950425  -1.42  -1.95
iter:   3 18:50:43  -136.717737  -1.99  -1.56
iter:   4 18:52:01  -134.317642  -2.54  -2.14
iter:   5 18:53:18  -134.173069  -3.35  -2.69
iter:   6 18:54:37  -134.125546c -3.68  -2.82
iter:   7 18:55:53  -134.135000c -4.23  -2.98
iter:   8 18:57:08  -134.116334c -4.58  -2.91
iter:   9 18:58:24  -134.116266c -4.60  -3.08
iter:  10 18:59:40  -134.109452c -4.61  -3.13
iter:  11 19:00:55  -134.107427c -5.14  -3.32
iter:  12 19:02:11  -134.106540c -5.18  -3.43
iter:  13 19:03:11  -134.106796c -5.41  -3.57
iter:  14 19:04:09  -134.106255c -5.56  -3.70
iter:  15 19:05:07  -134.106279c -5.81  -3.48
iter:  16 19:06:04  -134.105926c -5.97  -3.84
iter:  17 19:07:06  -134.105766c -6.18  -3.76
iter:  18 19:08:26  -134.105952c -6.17  -3.97
iter:  19 19:09:46  -134.105912c -6.45  -4.17c
iter:  20 19:11:06  -134.105628c -6.88  -4.26c
iter:  21 19:12:26  -134.105979c -6.85  -4.25c
iter:  22 19:13:47  -134.105717c -7.00  -4.30c
iter:  23 19:15:11  -134.105797c -7.26  -4.49c
iter:  24 19:16:36  -134.105810c -7.59c -4.56c

Converged after 24 iterations.

Dipole moment: (-157.708654, 2.108771, 0.145875) |e|*Ang

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

Kinetic:       -228.662768
Potential:      +31.141652
External:        +0.000000
XC:             +68.064536
Entropy (-ST):   -2.525541
Local:           -3.386459
--------------------------
Free energy:   -135.368580
Extrapolated:  -134.105810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45393    1.42905
  0   350     -0.43720    1.35841
  0   351     -0.41784    1.27131
  0   352     -0.37855    1.08163

  1   349     -0.40636    1.21734
  1   350     -0.39128    1.14447
  1   351     -0.37015    1.03982
  1   352     -0.34991    0.93873


Fermi level: -0.36218

No gap

Forces in eV/Ang:
  0 Au    0.03626    0.02124    0.00035
  1 Au    0.09005   -0.11638   -0.01647
  2 Pd   -0.01496    0.01946    0.01895
  3 Au   -0.00279    0.00650   -0.10230
  4 Au   -0.03630    0.02590   -0.12739
  5 Pd    0.02725    0.04035   -0.03802
  6 Pd   -0.01940   -0.00138   -0.02575
  7 Pd   -0.02843    0.02956   -0.04612
  8 Pd   -0.00860    0.05229   -0.08999
  9 Pd    0.00085    0.03082   -0.04703
 10 Pd    0.03465    0.07832   -0.07274
 11 Pd   -0.00653   -0.02735   -0.00841
 12 Pd   -0.00445   -0.02756    0.05046
 13 Pd    0.01836   -0.08003    0.08618
 14 Pd   -0.00723   -0.04065    0.01106
 15 Pd    0.04130    0.02966   -0.01822
 16 Pd    0.00380   -0.07627   -0.17938
 17 Pd    0.06363    0.04977    0.01350
 18 Pd    0.06027   -0.05574    0.11122
 19 Pd    0.03974   -0.07574    0.07495
 20 Pd   -0.01517    0.03962    0.00893
 21 Pd   -0.08761   -0.01611    0.00337
 22 Pd   -0.06170    0.05346   -0.04153
 23 Pd   -0.09643    0.01090   -0.01509
 24 Pd   -0.02658   -0.02920    0.06042
 25 Pd    0.02126   -0.01677    0.05701
 26 Pd   -0.02323    0.06170   -0.02366
 27 Pd   -0.04403   -0.00118    0.00142
 28 Pd    0.00930   -0.01275   -0.04326
 29 Pd   -0.00583   -0.03494   -0.07073
 30 Pd   -0.01869    0.00809    0.07105
 31 Au   -0.01751    0.00972    0.11432
 32 Pd   -0.04884   -0.00618    0.05393
 33 Au    0.02185   -0.02741   -0.06589
 34 Pd   -0.03677   -0.00472    0.03093
 35 Pd   -0.03288    0.00921   -0.05213
 36 Au    0.04135   -0.01803    0.12054
 37 Pd    0.03375    0.05008    0.04440
 38 Au    0.02439    0.03155   -0.00536
 39 Au   -0.00897   -0.04086    0.02152
 40 Pd   -0.01156   -0.02368    0.06350
 41 Au    0.03090   -0.04816   -0.12382
 42 Pd    0.03147    0.02617    0.09007
 43 Pd    0.02513   -0.04031    0.11798
 44 Pd   -0.00205    0.00767    0.00294
 45 Pd    0.03172    0.01001   -0.00312
 46 Pd   -0.01602    0.11762   -0.01692

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.280791   -0.015255    9.980857    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.111500    2.164960    9.967723    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572085    4.031779   10.789716    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.839321    1.810363   10.726568    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.273118    3.671117   11.488426    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468096    1.475906   11.598560    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953457    3.302083   12.482686    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167365    1.107658   12.482130    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692065    2.907892   13.294504    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912081    0.739115   13.271603    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393669    2.553076   14.118780    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581754    0.392882   14.101563    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059216    2.219552   14.923686    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271402    0.023622   14.923715    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795109    1.862827   15.726099    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581290    4.000048   15.763178    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521294    1.460661   16.529201    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.337490    3.650014   16.619500    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184089    1.111112   17.467308    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998082    3.258665   17.397965    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875299    0.770682   18.209183    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672728    2.927913   18.178470    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575698    0.420307   18.940890    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.298457    2.544334   18.882225    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863664    4.387373   10.056938    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687458    6.587545   10.064456    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.195872    8.408259   10.834239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383282    6.244232   10.804735    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857484    8.079406   11.580293    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.045051    5.891414   11.558494    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543916    7.744326   12.460726    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.722324    5.503087   12.452065    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293998    7.335332   13.255420    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.513751    5.100452   13.260716    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.939433    6.956899   14.082737    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.211234    4.756261   14.125876    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.654464    6.602638   14.952894    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856972    4.386980   14.947970    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.405456    6.212772   15.772473    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.162993    8.461093   15.740840    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089603    5.781892   16.653386    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.890134    8.059549   16.558456    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770691    5.448659   17.477470    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.609033    7.699149   17.511651    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477867    5.112784   18.173788    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.293534    7.333019   18.195504    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.963851    7.026506   18.925684    ( 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 19:18:27  -135.905689  -2.01
iter:   2 19:19:42  -146.176954  -1.85  -2.12
iter:   3 19:20:57  -135.031178  -2.28  -1.77
iter:   4 19:22:12  -134.217881  -2.97  -2.34
iter:   5 19:23:30  -134.202962  -3.56  -2.85
iter:   6 19:24:48  -134.177108c -4.08  -2.83
iter:   7 19:26:05  -134.167926c -4.54  -3.03
iter:   8 19:27:22  -134.164863c -4.49  -3.12
iter:   9 19:28:40  -134.161427c -4.75  -3.25
iter:  10 19:29:58  -134.160257c -5.12  -3.42
iter:  11 19:31:15  -134.161199c -5.18  -3.54
iter:  12 19:32:30  -134.159813c -5.53  -3.62
iter:  13 19:33:45  -134.160407c -5.71  -3.57
iter:  14 19:35:01  -134.159564c -6.09  -3.82
iter:  15 19:36:16  -134.160148c -5.95  -3.81
iter:  16 19:37:31  -134.159902c -6.11  -3.99
iter:  17 19:38:46  -134.159869c -6.50  -4.09c
iter:  18 19:40:01  -134.159480c -6.66  -4.13c
iter:  19 19:41:16  -134.159805c -6.95  -4.19c
iter:  20 19:42:32  -134.159349c -6.73  -4.22c
iter:  21 19:43:48  -134.159608c -7.29  -4.35c
iter:  22 19:45:04  -134.159522c -7.31  -4.50c
iter:  23 19:46:19  -134.159549c -7.50c -4.65c

Converged after 23 iterations.

Dipole moment: (-156.302627, 2.842388, 0.139021) |e|*Ang

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

Kinetic:       -230.604359
Potential:      +32.669779
External:        +0.000000
XC:             +68.403748
Entropy (-ST):   -2.506893
Local:           -3.375271
--------------------------
Free energy:   -135.412996
Extrapolated:  -134.159549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46449    1.43051
  0   350     -0.44626    1.35346
  0   351     -0.42284    1.24707
  0   352     -0.38916    1.08371

  1   349     -0.41717    1.22028
  1   350     -0.39891    1.13188
  1   351     -0.37874    1.03179
  1   352     -0.35857    0.93108


Fermi level: -0.37238

No gap

Forces in eV/Ang:
  0 Au   -0.01008   -0.00113    0.02604
  1 Au    0.01825   -0.02861   -0.02195
  2 Pd   -0.03685    0.01434    0.01020
  3 Au    0.03884   -0.00766   -0.01407
  4 Au    0.04569   -0.01699   -0.05944
  5 Pd    0.00773    0.00000   -0.00191
  6 Pd   -0.03012   -0.00163    0.00509
  7 Pd   -0.02550    0.01052    0.00819
  8 Pd   -0.01723    0.01007   -0.05003
  9 Pd   -0.02932    0.00696   -0.02541
 10 Pd    0.03491    0.00171   -0.07480
 11 Pd    0.01629   -0.00653   -0.10387
 12 Pd    0.01519   -0.03050    0.01702
 13 Pd    0.02737   -0.01093    0.02027
 14 Pd    0.00753   -0.02659   -0.05175
 15 Pd    0.04761   -0.00443   -0.02838
 16 Pd    0.01621    0.00355   -0.06138
 17 Pd   -0.01650   -0.00920   -0.04007
 18 Pd   -0.03624   -0.02402    0.03105
 19 Pd   -0.01432    0.03423    0.03461
 20 Pd    0.03349   -0.05173   -0.00183
 21 Pd   -0.01792    0.01160   -0.01968
 22 Pd   -0.06112   -0.01886   -0.03883
 23 Pd   -0.03095    0.01775    0.03699
 24 Pd   -0.00322    0.00432    0.01464
 25 Pd   -0.01604   -0.00471    0.02404
 26 Pd   -0.01621   -0.01465    0.00679
 27 Pd   -0.01856    0.03365    0.01062
 28 Pd    0.00652   -0.01806    0.02347
 29 Pd    0.00622   -0.00289    0.02796
 30 Pd    0.00380   -0.01422    0.05695
 31 Au   -0.00135    0.03990    0.08167
 32 Pd   -0.02586    0.02421   -0.00066
 33 Au   -0.02547    0.05119   -0.01444
 34 Pd   -0.01876   -0.00107   -0.01439
 35 Pd   -0.00154    0.00282   -0.06257
 36 Au    0.08133   -0.04824    0.03413
 37 Pd   -0.00733   -0.00713    0.05337
 38 Au    0.01202   -0.01968   -0.01466
 39 Au    0.04720   -0.02671   -0.00599
 40 Pd    0.01405    0.01495   -0.02612
 41 Au   -0.02762   -0.02189   -0.00585
 42 Pd   -0.00395    0.06523    0.02171
 43 Pd   -0.03718   -0.00998    0.03596
 44 Pd    0.01869    0.00865    0.02419
 45 Pd    0.01307   -0.01531    0.03678
 46 Pd    0.01693    0.08762    0.06888

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.281031   -0.015509    9.982507    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.119091    2.155432    9.963132    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566005    4.033885   10.789349    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.846371    1.808274   10.715373    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.277500    3.669594   11.467100    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468918    1.478233   11.594069    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947701    3.301252   12.483460    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163016    1.111288   12.482323    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689743    2.909848   13.286574    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910013    0.741786   13.266456    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399763    2.555900   14.108757    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582507    0.392370   14.089946    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059651    2.216322   14.928018    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274658    0.020435   14.929964    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795752    1.859524   15.719983    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587945    3.999418   15.760353    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525739    1.457910   16.514868    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.341528    3.649263   16.619655    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182236    1.107263   17.480817    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999275    3.257310   17.406268    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877126    0.768598   18.209980    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666543    2.928466   18.175438    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565963    0.423824   18.930270    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.285801    2.545227   18.876848    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861655    4.385751   10.063988    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687848    6.586041   10.073256    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.194374    8.407617   10.835002    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379768    6.249437   10.804682    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857589    8.078414   11.577535    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042778    5.891785   11.553654    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542101    7.745343   12.470392    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.719819    5.508675   12.466702    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289727    7.337731   13.256174    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.512592    5.104248   13.257469    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.934234    6.956406   14.081874    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.211369    4.756507   14.118685    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.665132    6.595988   14.962214    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857003    4.387825   14.957582    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.408258    6.210269   15.771285    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.167740    8.458982   15.741539    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092274    5.777829   16.659170    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.888429    8.055655   16.552888    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771431    5.453716   17.489933    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.608796    7.697121   17.528986    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479283    5.112696   18.175712    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.297139    7.332134   18.200221    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.964492    7.044755   18.927427    ( 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 19:47:51  -134.318336  -2.73
iter:   2 19:48:49  -134.339929  -3.13  -2.66
iter:   3 19:49:47  -134.345632c -3.62  -2.72
iter:   4 19:50:45  -134.183971c -4.07  -2.59
iter:   5 19:51:56  -134.178896c -4.81  -3.25
iter:   6 19:53:17  -134.176985c -4.97  -3.39
iter:   7 19:54:36  -134.176100c -5.10  -3.51
iter:   8 19:55:56  -134.175807c -5.46  -3.68
iter:   9 19:57:15  -134.175742c -5.66  -3.79
iter:  10 19:58:35  -134.176023c -5.85  -3.95
iter:  11 19:59:55  -134.175406c -6.26  -4.01c
iter:  12 20:01:14  -134.176052c -6.44  -3.95
iter:  13 20:02:33  -134.175657c -6.62  -4.12c
iter:  14 20:03:45  -134.175610c -6.55  -4.25c
iter:  15 20:04:57  -134.175628c -6.91  -4.45c
iter:  16 20:06:12  -134.175642c -7.30  -4.56c
iter:  17 20:07:27  -134.175470c -7.43c -4.60c

Converged after 17 iterations.

Dipole moment: (-156.123019, 2.974289, 0.135614) |e|*Ang

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

Kinetic:       -231.537810
Potential:      +33.421185
External:        +0.000000
XC:             +68.563848
Entropy (-ST):   -2.500416
Local:           -3.372484
--------------------------
Free energy:   -135.425677
Extrapolated:  -134.175470

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47038    1.43047
  0   350     -0.45354    1.35949
  0   351     -0.42714    1.23956
  0   352     -0.39477    1.08227

  1   349     -0.42344    1.22201
  1   350     -0.40384    1.12708
  1   351     -0.38393    1.02824
  1   352     -0.36310    0.92425


Fermi level: -0.37828

No gap

Forces in eV/Ang:
  0 Au   -0.02903    0.00058    0.02837
  1 Au    0.01763   -0.00677   -0.03023
  2 Pd   -0.00458    0.01823    0.01388
  3 Au    0.01212   -0.01880   -0.00068
  4 Au   -0.00142    0.01535   -0.03087
  5 Pd    0.01032   -0.00745   -0.01356
  6 Pd    0.00947    0.00428    0.00047
  7 Pd   -0.00306   -0.01339    0.00137
  8 Pd   -0.01307    0.00872   -0.01955
  9 Pd   -0.02631   -0.00459   -0.02672
 10 Pd    0.00536    0.00101   -0.05858
 11 Pd    0.01299   -0.02089   -0.04763
 12 Pd    0.01716   -0.01787    0.01807
 13 Pd    0.02585    0.00373    0.00546
 14 Pd    0.02140   -0.00351   -0.03381
 15 Pd    0.01777   -0.03204   -0.01276
 16 Pd   -0.01164    0.00974   -0.01024
 17 Pd   -0.02448   -0.02016   -0.04172
 18 Pd   -0.02601   -0.01202    0.00574
 19 Pd   -0.02546    0.02669    0.02222
 20 Pd   -0.00381   -0.01553   -0.01320
 21 Pd   -0.00131    0.02430   -0.03372
 22 Pd   -0.01991   -0.01348   -0.00660
 23 Pd   -0.00489    0.00639    0.04464
 24 Pd    0.00160    0.01644    0.01766
 25 Pd   -0.03388    0.00087    0.01090
 26 Pd    0.00348   -0.01801    0.00552
 27 Pd   -0.00191   -0.00049    0.00991
 28 Pd   -0.00461   -0.01086    0.01768
 29 Pd    0.01280    0.00439    0.03833
 30 Pd    0.01642   -0.00318    0.01106
 31 Au   -0.01832    0.00033    0.01571
 32 Pd   -0.00526    0.02673   -0.00634
 33 Au    0.01098    0.00401   -0.03999
 34 Pd    0.00961    0.00712   -0.00660
 35 Pd   -0.00231   -0.00044   -0.04031
 36 Au    0.00589    0.00873    0.03877
 37 Pd   -0.00726   -0.02180    0.03302
 38 Au    0.04551   -0.00501    0.02797
 39 Au    0.00521   -0.02303    0.00607
 40 Pd   -0.00094    0.03405   -0.02397
 41 Au    0.01779   -0.00976   -0.03870
 42 Pd   -0.00323    0.05067    0.00888
 43 Pd   -0.03435   -0.00506    0.00437
 44 Pd    0.01792    0.01213    0.01808
 45 Pd   -0.00675   -0.02422    0.01919
 46 Pd    0.01825    0.02530    0.08772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.277279   -0.015397    9.987013    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.126357    2.148858    9.956660    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.562286    4.037419   10.790778    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.851298    1.804324   10.708278    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279264    3.670878   11.450027    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470951    1.478887   11.588858    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946091    3.300791   12.483432    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160672    1.111954   12.481772    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686663    2.912640   13.279680    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905706    0.742954   13.259596    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403666    2.558516   14.095267    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584110    0.388606   14.078603    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062025    2.212288   14.933259    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279958    0.018578   14.934731    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799087    1.856967   15.712573    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593720    3.994982   15.756892    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526432    1.457191   16.505971    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.341081    3.645782   16.614724    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178243    1.103605   17.489709    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996611    3.259199   17.414252    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876534    0.766581   18.208346    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662749    2.932131   18.169063    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558558    0.424964   18.923536    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.277479    2.546140   18.878636    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860479    4.386673   10.070579    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683582    6.585427   10.079863    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.194396    8.405218   10.835944    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.377777    6.251979   10.805572    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856736    8.076907   11.577537    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042518    5.892729   11.555089    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543060    7.745360   12.477086    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.716359    5.511301   12.477513    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286512    7.342154   13.256146    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.513750    5.106255   13.250874    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.933169    6.957299   14.081299    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.210570    4.756602   14.109647    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.670998    6.593801   14.972514    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856686    4.385833   14.967167    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.416038    6.208406   15.773963    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.170593    8.454991   15.743366    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093800    5.780130   16.660306    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.890349    8.052522   16.542709    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771603    5.462598   17.498928    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.604777    7.695440   17.540085    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482235    5.114089   18.179223    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.298240    7.328558   18.205394    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.967043    7.057888   18.939840    ( 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 20:09:19  -134.256480  -2.84
iter:   2 20:10:34  -134.224674  -3.41  -2.82
iter:   3 20:11:49  -134.188067c -4.08  -2.96
iter:   4 20:13:04  -134.186076c -4.67  -3.35
iter:   5 20:14:19  -134.186616c -4.89  -3.42
iter:   6 20:15:34  -134.187427c -5.04  -3.54
iter:   7 20:16:49  -134.184374c -5.25  -3.30
iter:   8 20:18:04  -134.184376c -5.55  -3.80
iter:   9 20:19:18  -134.184379c -5.87  -3.90
iter:  10 20:20:33  -134.184471c -5.93  -4.01c
iter:  11 20:21:47  -134.184314c -6.25  -4.16c
iter:  12 20:23:02  -134.184632c -6.53  -4.30c
iter:  13 20:24:17  -134.183970c -6.60  -4.21c
iter:  14 20:25:32  -134.184110c -6.95  -4.26c
iter:  15 20:26:47  -134.184125c -7.21  -4.61c
iter:  16 20:28:02  -134.184143c -7.44c -4.66c

Converged after 16 iterations.

Dipole moment: (-156.255217, 2.991073, 0.133391) |e|*Ang

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

Kinetic:       -232.402377
Potential:      +34.125491
External:        +0.000000
XC:             +68.715328
Entropy (-ST):   -2.496381
Local:           -3.374394
--------------------------
Free energy:   -135.432334
Extrapolated:  -134.184143

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47329    1.43393
  0   350     -0.45693    1.36525
  0   351     -0.42894    1.23832
  0   352     -0.39729    1.08454

  1   349     -0.42558    1.22240
  1   350     -0.40550    1.12515
  1   351     -0.38648    1.03067
  1   352     -0.36427    0.91981


Fermi level: -0.38034

No gap

Forces in eV/Ang:
  0 Au   -0.01868   -0.00272    0.01346
  1 Au    0.00226    0.00346   -0.00514
  2 Pd    0.00091    0.00452    0.00568
  3 Au   -0.00101   -0.00193    0.00977
  4 Au    0.00385    0.00400   -0.01210
  5 Pd   -0.00218    0.00185   -0.00798
  6 Pd    0.00269   -0.00351    0.00439
  7 Pd    0.01424    0.00615   -0.00423
  8 Pd    0.00315   -0.01398    0.00609
  9 Pd   -0.00506   -0.00453    0.00984
 10 Pd   -0.00817   -0.02048   -0.01778
 11 Pd    0.01222    0.01332   -0.00807
 12 Pd    0.00621    0.00333    0.00294
 13 Pd   -0.00173    0.02042    0.00609
 14 Pd    0.00507   -0.00056   -0.01433
 15 Pd    0.00541    0.00043   -0.00861
 16 Pd   -0.00149    0.00636    0.01217
 17 Pd   -0.01696   -0.02272   -0.02755
 18 Pd   -0.02157   -0.00360   -0.01566
 19 Pd   -0.01970    0.01370   -0.00282
 20 Pd   -0.01116    0.00838   -0.03431
 21 Pd    0.00927    0.01697   -0.04041
 22 Pd    0.00209    0.00587   -0.01358
 23 Pd    0.00086   -0.00276    0.00549
 24 Pd    0.00444    0.01068    0.01756
 25 Pd   -0.02774    0.00441    0.01121
 26 Pd   -0.00399   -0.01216   -0.00963
 27 Pd    0.00431   -0.00125   -0.00605
 28 Pd    0.00057   -0.00666    0.01396
 29 Pd    0.00317    0.00107    0.03751
 30 Pd    0.00656   -0.00765   -0.00513
 31 Au   -0.00564   -0.01245   -0.00244
 32 Pd    0.01383    0.00612    0.01021
 33 Au    0.01134   -0.00537    0.00722
 34 Pd    0.00166    0.00164   -0.00402
 35 Pd    0.01244   -0.01084   -0.00257
 36 Au    0.01877   -0.00653    0.00441
 37 Pd   -0.01123   -0.01530    0.01841
 38 Au    0.00498   -0.01458    0.01737
 39 Au   -0.00450    0.00579    0.00808
 40 Pd    0.00881    0.02037    0.00127
 41 Au   -0.00453    0.01615    0.03494
 42 Pd   -0.00513    0.01397   -0.00081
 43 Pd   -0.00263    0.00514   -0.02122
 44 Pd    0.01070   -0.00145   -0.00787
 45 Pd   -0.01379   -0.01414    0.01162
 46 Pd    0.01746   -0.00436    0.01717

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.024    35.023   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    140.636   140.636   1.3% ||
Hamiltonian:                                21.455     0.134   0.0% |
 Atomic:                                     4.008     2.785   0.0% |
  XC Correction:                             1.223     1.223   0.0% |
 Calculate atomic Hamiltonians:             11.793    11.793   0.1% |
 Communicate:                                0.202     0.202   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.069     0.069   0.0% |
 XC 3D grid:                                 5.246     5.246   0.0% |
LCAO initialization:                       127.067     0.388   0.0% |
 LCAO eigensolver:                           6.689     0.003   0.0% |
  Calculate projections:                     0.055     0.055   0.0% |
  DenseAtomicCorrection:                     0.046     0.046   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           0.477     0.477   0.0% |
  Potential matrix:                          6.033     6.033   0.1% |
  Sum over cells:                            0.059     0.059   0.0% |
 LCAO to grid:                             118.534   118.534   1.1% |
 Set positions (LCAO WFS):                   1.456     0.316   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.816     0.816   0.0% |
  ST tci:                                    0.259     0.259   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.964     0.964   0.0% |
Redistribute:                                0.054     0.054   0.0% |
SCF-cycle:                               10697.874   250.850   2.3% ||
 Davidson:                                9089.572  1634.052  14.8% |-----|
  Apply H:                                 997.963   976.528   8.8% |---|
   HMM T:                                   21.435    21.435   0.2% |
  Subspace diag:                          1608.356     0.050   0.0% |
   calc_h_matrix:                         1224.851   251.200   2.3% ||
    Apply H:                               973.651   949.847   8.6% |--|
     HMM T:                                 23.803    23.803   0.2% |
   diagonalize:                             23.886    23.886   0.2% |
   rotate_psi:                             359.570   359.570   3.2% ||
  calc. matrices:                         3425.356  1449.534  13.1% |----|
   Apply H:                               1975.822  1933.658  17.5% |------|
    HMM T:                                  42.163    42.163   0.4% |
  diagonalize:                             819.747   819.747   7.4% |--|
  rotate_psi:                              604.097   604.097   5.5% |-|
 Density:                                  874.228     0.010   0.0% |
  Atomic density matrices:                   2.131     2.131   0.0% |
  Mix:                                     351.733   351.733   3.2% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          520.238   520.229   4.7% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              455.097     3.080   0.0% |
  Atomic:                                   49.775    21.675   0.2% |
   XC Correction:                           28.101    28.101   0.3% |
  Calculate atomic Hamiltonians:           281.089   281.089   2.5% ||
  Communicate:                               0.681     0.681   0.0% |
  Poisson:                                   1.413     1.413   0.0% |
  XC 3D grid:                              119.060   119.060   1.1% |
 Orthonormalize:                            28.127     0.003   0.0% |
  calc_s_matrix:                             4.576     4.576   0.0% |
  inverse-cholesky:                          0.436     0.436   0.0% |
  projections:                              15.887    15.887   0.1% |
  rotate_psi_s:                              7.225     7.225   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      45.687    45.687   0.4% |
-------------------------------------------------------------------
Total:                                             11068.762 100.0%

Memory usage: 1.28 GiB
Date: Wed Mar 22 20:28:26 2023
