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

User:   lacmarco@node035.cluster
Date:   Wed Mar 22 19:57:33 2023
Arch:   x86_64
Pid:    68523
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.56 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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                                        Au        
                   Pd             Pd              
             Pd     Pd      Au     Pd             
              Pd      Au     Pd                   
        Au             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Au     Au      Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     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 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 Au     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 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     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 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 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     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 20:00:48  -172.146089
iter:   2 20:01:54  -163.635964  -1.33  -1.21
iter:   3 20:03:01  -174.946572  -1.50  -1.26
iter:   4 20:04:07  -155.347987  -1.39  -1.22
iter:   5 20:05:12  -144.946557  -0.66  -1.33
iter:   6 20:06:17  -139.743086  -1.60  -1.69
iter:   7 20:07:23  -137.042538  -2.19  -1.81
iter:   8 20:08:28  -136.373480  -1.94  -1.84
iter:   9 20:09:34  -135.089515  -2.50  -1.91
iter:  10 20:10:39  -133.886788  -2.28  -1.96
iter:  11 20:11:44  -133.899872  -2.63  -2.10
iter:  12 20:12:50  -133.716358c -3.00  -2.22
iter:  13 20:13:54  -133.702293c -3.44  -2.30
iter:  14 20:14:59  -133.639527c -3.36  -2.34
iter:  15 20:16:04  -133.582207c -3.28  -2.39
iter:  16 20:17:09  -133.379136c -3.58  -2.42
iter:  17 20:18:14  -133.357092c -3.93  -2.66
iter:  18 20:19:20  -133.341262c -4.21  -2.75
iter:  19 20:20:25  -133.378717c -3.99  -2.79
iter:  20 20:21:30  -133.321966c -3.91  -2.78
iter:  21 20:22:35  -133.329541c -4.53  -3.02
iter:  22 20:23:39  -133.318784c -4.66  -3.09
iter:  23 20:24:45  -133.319136c -5.37  -3.21
iter:  24 20:25:50  -133.316984c -5.37  -3.34
iter:  25 20:26:55  -133.320533c -5.46  -3.49
iter:  26 20:28:01  -133.316488c -5.79  -3.44
iter:  27 20:29:09  -133.317573c -5.99  -3.64
iter:  28 20:30:16  -133.315898c -5.83  -3.65
iter:  29 20:31:23  -133.316075c -5.98  -3.76
iter:  30 20:32:30  -133.315569c -6.20  -3.92
iter:  31 20:33:37  -133.316131c -6.70  -4.03c
iter:  32 20:34:44  -133.315100c -6.74  -4.01c
iter:  33 20:35:50  -133.315650c -6.96  -4.02c
iter:  34 20:36:57  -133.315346c -6.96  -4.20c
iter:  35 20:38:03  -133.315485c -7.21  -4.28c
iter:  36 20:39:09  -133.315410c -7.33  -4.41c
iter:  37 20:40:16  -133.315637c -7.49c -4.51c

Converged after 37 iterations.

Dipole moment: (-158.678315, -1.816782, 0.056423) |e|*Ang

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

Kinetic:       -212.965497
Potential:      +18.629276
External:        +0.000000
XC:             +65.707158
Entropy (-ST):   -2.547023
Local:           -3.413063
--------------------------
Free energy:   -134.589149
Extrapolated:  -133.315637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.41253    1.47057
  0   350     -0.38723    1.36643
  0   351     -0.37564    1.31526
  0   352     -0.35351    1.21243

  1   349     -0.36502    1.26666
  1   350     -0.35153    1.20298
  1   351     -0.34583    1.17549
  1   352     -0.31971    1.04667


Fermi level: -0.31037

No gap

Forces in eV/Ang:
  0 Pd    0.03371   -0.05136    0.44685
  1 Pd    0.06213   -0.06033    0.47482
  2 Pd   -0.08780   -0.05594    0.00325
  3 Pd    0.02862    0.08934   -0.04087
  4 Pd    0.05522   -0.08215   -0.38846
  5 Pd    0.02826    0.08096   -0.40364
  6 Pd   -0.04976    0.26537   -0.28430
  7 Pd   -0.27656    0.16415   -0.37633
  8 Pd    0.00967    0.13558   -0.07254
  9 Au    0.10932    0.05744   -0.23657
 10 Pd   -0.00793   -0.03511    0.01781
 11 Au    0.21907   -0.02645    0.12181
 12 Au   -0.17648    0.14965    0.10068
 13 Pd   -0.11199    0.20170   -0.14806
 14 Pd    0.16041    0.25637    0.10104
 15 Pd   -0.18124   -0.16851    0.14458
 16 Pd    0.07869    0.18550    0.17818
 17 Pd   -0.03206   -0.20985    0.38524
 18 Pd   -0.12172    0.29314    0.28261
 19 Pd    0.08049   -0.00774    0.14460
 20 Au    0.02182    0.23877    0.42811
 21 Pd    0.13091    0.09085   -0.12118
 22 Pd   -0.04791    0.14148   -0.36531
 23 Pd   -0.26239   -0.06772   -0.59754
 24 Pd    0.09296   -0.04834    0.49023
 25 Pd    0.06004   -0.03758    0.44809
 26 Pd   -0.03564    0.03301   -0.14571
 27 Pd   -0.02376    0.01590   -0.13969
 28 Pd    0.04649   -0.12069   -0.49293
 29 Pd    0.10917   -0.07948   -0.37037
 30 Pd   -0.17699    0.14427   -0.30755
 31 Pd   -0.22157    0.02384   -0.15520
 32 Au    0.10770    0.05773   -0.25262
 33 Au   -0.19254   -0.32248   -0.22640
 34 Pd    0.21344   -0.23016   -0.07080
 35 Pd    0.21863   -0.18872   -0.11220
 36 Pd   -0.28511   -0.11993   -0.15072
 37 Pd    0.19537    0.06990   -0.13478
 38 Au   -0.12346   -0.24037    0.08829
 39 Pd    0.07433    0.15248   -0.03825
 40 Au    0.32242   -0.37619    0.40128
 41 Pd    0.13212   -0.09140    0.09312
 42 Pd    0.01954   -0.19198    0.23813
 43 Au   -0.29262    0.11611    0.74012
 44 Pd   -0.06132   -0.28331   -0.05910
 45 Au    0.00801   -0.03899    0.64125
 46 Pd    0.15139    0.16663   -0.34541

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284257   -0.005136   10.044685    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082285    2.192612   10.047482    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579327    4.025255   10.819712    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795783    1.841139   10.815300    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286408    3.656194   11.599927    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488526    1.473859   11.598409    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968689    3.324505   12.429730    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150823    1.115738   12.420527    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691481    2.945084   13.270292    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906259    0.738625   13.253889    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382499    2.561575   14.098714    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.610014    0.363796   14.109114    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.058424    2.213610   14.926388    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269686    0.020170   14.901513    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808961    1.857841   15.745811    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569983    4.013999   15.750164    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493569    1.484313   16.572911    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277680    3.643424   16.593617    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.166307    1.128637   17.402740    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981714    3.297194   17.388940    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.897509    0.756758   18.236677    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703605    2.940611   18.181748    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583315    0.380589   18.976722    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357054    2.558313   18.953499    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880554    4.392456   10.049023    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672448    6.592177   10.044809    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174915    8.431440   10.804815    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380916    6.231084   10.805417    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875907    8.049629   11.589481    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.086989    5.855105   11.601736    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546339    7.709684   12.427405    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746694    5.498997   12.442639    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.291656    7.334589   13.252284    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.466446    5.097924   13.254907    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.995009    6.939360   14.089853    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.200342    4.744859   14.085713    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.637934    6.583942   14.901248    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.890796    4.404280   14.902842    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.370947    6.205458   15.744535    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185912    8.443387   15.731882    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.108314    5.825435   16.595221    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884470    8.052558   16.564405    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770805    5.477414   17.398292    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.534775    7.706868   17.448492    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479568    5.101840   18.187956    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.281687    7.324917   18.257991    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.988804    6.979039   18.978712    ( 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 20:41:57  -146.272969  -1.22
iter:   2 20:43:08  -181.015829  -1.11  -1.72
iter:   3 20:44:20  -138.131084  -1.62  -1.43
iter:   4 20:45:36  -134.900163  -2.19  -2.00
iter:   5 20:46:49  -134.199647  -2.73  -2.22
iter:   6 20:47:58  -134.168357  -3.06  -2.36
iter:   7 20:49:09  -133.841705  -3.07  -2.36
iter:   8 20:50:19  -133.769650  -3.99  -2.60
iter:   9 20:51:28  -133.743585c -3.69  -2.74
iter:  10 20:52:38  -133.740485c -4.02  -2.87
iter:  11 20:53:47  -133.736191c -4.68  -2.98
iter:  12 20:54:56  -133.732352c -4.52  -3.05
iter:  13 20:56:06  -133.758639c -4.70  -3.11
iter:  14 20:57:15  -133.730828c -4.56  -2.99
iter:  15 20:58:23  -133.731088c -5.15  -3.34
iter:  16 20:59:31  -133.730855c -5.31  -3.48
iter:  17 21:00:39  -133.730290c -5.23  -3.61
iter:  18 21:01:52  -133.730512c -5.62  -3.69
iter:  19 21:02:59  -133.731374c -5.75  -3.80
iter:  20 21:04:07  -133.729225c -6.11  -3.77
iter:  21 21:05:19  -133.730356c -6.23  -3.68
iter:  22 21:06:28  -133.730335c -6.38  -3.96
iter:  23 21:07:36  -133.730029c -6.50  -4.05c
iter:  24 21:08:44  -133.730025c -6.63  -4.18c
iter:  25 21:09:54  -133.730126c -7.11  -4.22c
iter:  26 21:11:19  -133.729519c -6.70  -4.30c
iter:  27 21:12:27  -133.730211c -7.15  -4.20c
iter:  28 21:13:34  -133.730050c -7.14  -4.44c
iter:  29 21:14:41  -133.729960c -7.54c -4.72c

Converged after 29 iterations.

Dipole moment: (-158.590572, -1.904629, 0.046640) |e|*Ang

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

Kinetic:       -223.072447
Potential:      +27.424326
External:        +0.000000
XC:             +66.576186
Entropy (-ST):   -2.541346
Local:           -3.387352
--------------------------
Free energy:   -135.000633
Extrapolated:  -133.729960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.42641    1.47980
  0   350     -0.40065    1.37474
  0   351     -0.38558    1.30821
  0   352     -0.36308    1.20319

  1   349     -0.37595    1.26401
  1   350     -0.36218    1.19886
  1   351     -0.35058    1.14256
  1   352     -0.32517    1.01651


Fermi level: -0.32187

No gap

Forces in eV/Ang:
  0 Pd    0.01866   -0.05273    0.12638
  1 Pd    0.07434   -0.04009    0.16967
  2 Pd   -0.00252   -0.05746   -0.09133
  3 Pd    0.07003   -0.01032   -0.05737
  4 Pd   -0.05175    0.06654   -0.25571
  5 Pd   -0.12235    0.08328   -0.22228
  6 Pd   -0.04872    0.01641    0.07280
  7 Pd   -0.04887    0.10561    0.05252
  8 Pd   -0.04152   -0.07859   -0.03879
  9 Au    0.06340    0.07281   -0.03008
 10 Pd   -0.02866    0.06253   -0.04149
 11 Au   -0.06449    0.04295   -0.04991
 12 Au    0.07834   -0.00983   -0.04726
 13 Pd    0.04415   -0.11308    0.06215
 14 Pd   -0.01704   -0.01062   -0.00990
 15 Pd   -0.01406   -0.00731   -0.04080
 16 Pd    0.03049   -0.04125   -0.11074
 17 Pd    0.06361    0.06065    0.09860
 18 Pd    0.07018   -0.06712    0.18529
 19 Pd    0.09603   -0.09353    0.12461
 20 Au   -0.09987    0.11969    0.17878
 21 Pd   -0.04490    0.05525    0.03461
 22 Pd   -0.11309    0.16751   -0.07802
 23 Pd   -0.17011   -0.04134   -0.15662
 24 Pd    0.08224   -0.02280    0.14623
 25 Pd    0.05219   -0.06529    0.16641
 26 Pd    0.04686   -0.01615   -0.13382
 27 Pd    0.03057   -0.05510   -0.06940
 28 Pd   -0.05692    0.04107   -0.26519
 29 Pd   -0.06993    0.05428   -0.27112
 30 Pd   -0.05461   -0.00830    0.04866
 31 Pd   -0.06546    0.05788    0.00231
 32 Au   -0.03360   -0.08435    0.00539
 33 Au    0.05730    0.04122   -0.02733
 34 Pd   -0.04417   -0.00985   -0.03852
 35 Pd   -0.02159    0.04573   -0.03099
 36 Pd    0.08628   -0.04309    0.01789
 37 Pd    0.05368   -0.05995   -0.06268
 38 Au    0.01018    0.06762    0.04089
 39 Pd    0.01935   -0.04280    0.11133
 40 Au   -0.11935   -0.08645    0.07810
 41 Pd   -0.03801    0.00152   -0.07774
 42 Pd    0.11955   -0.10873    0.16802
 43 Au    0.13687   -0.09393    0.30068
 44 Pd   -0.02603   -0.02159    0.00067
 45 Au   -0.04563    0.01076    0.17083
 46 Pd    0.14011    0.16745   -0.13477

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287339   -0.012893   10.070299    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092999    2.186253   10.079156    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577105    4.016802   10.808276    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805225    1.841776   10.807186    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281086    3.662795   11.559287    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473725    1.486107   11.561652    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961472    3.332328   12.432736    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138669    1.132603   12.418982    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686460    2.938124   13.263832    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.916617    0.749043   13.244969    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378716    2.568691   14.093874    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.606640    0.368633   14.105468    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.064466    2.215618   14.922618    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272820    0.010297   14.906132    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.810293    1.862063   15.746755    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564280    4.009424   15.748160    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499116    1.483139   16.562824    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284998    3.646514   16.614394    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172508    1.126539   17.432213    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995558    3.285243   17.407775    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.885401    0.777016   18.268485    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700787    2.949542   18.183480    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568029    0.404761   18.958970    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.329932    2.551637   18.920808    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892930    4.388535   10.078077    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680325    6.583136   10.075492    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180045    8.430122   10.784797    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384252    6.224487   10.793645    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869744    8.052186   11.545380    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080547    5.860220   11.559547    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535621    7.711768   12.426864    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.733642    5.506805   12.439565    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.289759    7.325215   13.247485    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.469488    5.096123   13.246553    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.994072    6.933128   14.083465    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.202364    4.746528   14.079375    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.642620    6.575913   14.900233    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.901796    4.398244   14.892022    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.369553    6.208764   15.751601    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189961    8.441302   15.745078    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.100270    5.806385   16.613764    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882547    8.050767   16.556631    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786291    5.459553   17.424624    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.545672    7.697552   17.502424    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.474959    5.092976   18.186759    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.276112    7.325427   18.293420    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.009738    7.003749   18.954242    ( 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 21:16:20  -137.772440  -1.75
iter:   2 21:17:27  -153.760456  -1.59  -1.96
iter:   3 21:18:35  -135.320973  -2.03  -1.66
iter:   4 21:19:42  -134.043452  -2.72  -2.24
iter:   5 21:20:50  -133.941697  -3.34  -2.61
iter:   6 21:21:57  -133.925281c -3.63  -2.70
iter:   7 21:23:08  -133.879889c -4.08  -2.76
iter:   8 21:24:21  -133.869568c -4.33  -2.93
iter:   9 21:25:30  -133.863091c -4.29  -3.06
iter:  10 21:26:39  -133.862857c -4.86  -3.24
iter:  11 21:27:48  -133.860299c -5.11  -3.32
iter:  12 21:29:03  -133.867569c -4.91  -3.36
iter:  13 21:30:13  -133.859678c -5.26  -3.37
iter:  14 21:31:22  -133.860507c -5.78  -3.58
iter:  15 21:32:32  -133.859489c -5.95  -3.73
iter:  16 21:33:41  -133.859805c -5.72  -3.75
iter:  17 21:34:50  -133.859466c -6.03  -4.00
iter:  18 21:35:59  -133.860756c -6.36  -4.05c
iter:  19 21:37:08  -133.859515c -6.74  -3.96
iter:  20 21:38:16  -133.859908c -6.78  -4.15c
iter:  21 21:39:26  -133.859627c -6.75  -4.27c
iter:  22 21:40:37  -133.859794c -7.02  -4.40c
iter:  23 21:41:45  -133.859724c -7.41c -4.51c

Converged after 23 iterations.

Dipole moment: (-157.110889, -0.441909, 0.042051) |e|*Ang

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

Kinetic:       -227.013454
Potential:      +30.601729
External:        +0.000000
XC:             +67.203638
Entropy (-ST):   -2.524449
Local:           -3.389413
--------------------------
Free energy:   -135.121948
Extrapolated:  -133.859724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43946    1.48093
  0   350     -0.41277    1.37199
  0   351     -0.39651    1.29990
  0   352     -0.37703    1.20891

  1   349     -0.38663    1.25432
  1   350     -0.37466    1.19754
  1   351     -0.36184    1.13525
  1   352     -0.33584    1.00608


Fermi level: -0.33462

No gap

Forces in eV/Ang:
  0 Pd    0.02100   -0.04169    0.02710
  1 Pd    0.07715   -0.02622    0.01566
  2 Pd    0.02785   -0.00193   -0.05013
  3 Pd    0.01512   -0.02996   -0.07174
  4 Pd   -0.05671    0.06855   -0.13735
  5 Pd   -0.05364    0.00892   -0.09224
  6 Pd   -0.04977    0.01080    0.10883
  7 Pd   -0.01802   -0.00792    0.16146
  8 Pd    0.02021    0.01802   -0.06335
  9 Au   -0.07946   -0.09423   -0.03297
 10 Pd    0.02243    0.02789   -0.05153
 11 Au   -0.00472   -0.02601   -0.10944
 12 Au   -0.00674   -0.04437    0.06256
 13 Pd    0.02282   -0.04270    0.07922
 14 Pd   -0.03953   -0.07486    0.03427
 15 Pd    0.07135    0.01728   -0.06346
 16 Pd    0.03914   -0.10992   -0.16519
 17 Pd    0.08542    0.01856   -0.04927
 18 Pd    0.03758   -0.06186    0.05777
 19 Pd    0.02249   -0.00746    0.02720
 20 Au   -0.07113    0.01484    0.09038
 21 Pd   -0.07195    0.00300    0.02655
 22 Pd   -0.07951    0.11494   -0.03490
 23 Pd   -0.08485   -0.02496    0.03044
 24 Pd    0.04887   -0.03078   -0.01183
 25 Pd    0.05381   -0.06554    0.00405
 26 Pd    0.01676   -0.01454   -0.01664
 27 Pd    0.02220   -0.02851   -0.04180
 28 Pd   -0.06152    0.06334   -0.11993
 29 Pd   -0.07696    0.05812   -0.15231
 30 Pd   -0.01715    0.02936    0.14462
 31 Pd    0.00316    0.03174    0.09694
 32 Au    0.02270    0.06007   -0.03238
 33 Au    0.00887    0.02791   -0.03370
 34 Pd   -0.06716    0.03393   -0.04004
 35 Pd   -0.04205    0.03618   -0.02298
 36 Pd    0.05553    0.02255    0.08860
 37 Pd   -0.03943    0.00750    0.05850
 38 Au    0.02558    0.04132    0.05268
 39 Pd    0.01105   -0.03970    0.08087
 40 Au   -0.01366   -0.02578    0.00349
 41 Pd    0.02937   -0.02607   -0.08185
 42 Pd   -0.00365    0.01055    0.03348
 43 Au    0.01270   -0.03029    0.13448
 44 Pd    0.03145    0.02424    0.03104
 45 Au    0.04188   -0.00990    0.08839
 46 Pd    0.09235    0.11944   -0.05385

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292252   -0.023096   10.090698    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109981    2.178868   10.100597    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579323    4.012374   10.796034    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811713    1.838621   10.792362    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270975    3.674878   11.516702    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459932    1.493465   11.527353    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950264    3.340671   12.446867    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.127330    1.140333   12.438151    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687687    2.939923   13.250536    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.910009    0.739494   13.233162    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380545    2.575358   14.084253    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.607496    0.366216   14.088812    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.063485    2.211602   14.932076    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276083    0.002481   14.918178    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806895    1.855675   15.753754    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570542    4.007994   15.739535    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508409    1.468251   16.535773    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300633    3.647796   16.620292    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179139    1.120111   17.456674    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005634    3.279210   17.421432    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.869910    0.790601   18.300843    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690350    2.954795   18.186632    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549044    0.434002   18.941608    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.302517    2.544221   18.904404    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906643    4.381586   10.094450    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692555    6.568938   10.094394    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184199    8.427800   10.772274    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388683    6.217675   10.780636    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858440    8.061333   11.502690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067597    5.870141   11.514283    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526325    7.719048   12.444766    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.725937    5.515131   12.451161    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.293932    7.331471   13.237204    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.469493    5.095377   13.234997    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.986228    6.932770   14.073804    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.199635    4.750233   14.071804    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.649217    6.574561   14.911431    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.902751    4.397916   14.894882    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.371275    6.213222   15.763711    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.194276    8.436406   15.762282    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.099266    5.789760   16.627095    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888062    8.044819   16.542181    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.792189    5.451456   17.443499    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.548070    7.690720   17.554595    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477129    5.089363   18.190262    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280427    7.323588   18.329776    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.034343    7.034234   18.931544    ( 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 21:43:23  -135.567925  -1.87
iter:   2 21:44:30  -138.004332  -2.08  -2.13
iter:   3 21:45:36  -136.140374  -2.35  -2.00
iter:   4 21:46:45  -133.995264  -3.15  -2.12
iter:   5 21:47:53  -133.957937  -3.59  -2.81
iter:   6 21:49:09  -133.946399c -4.01  -2.88
iter:   7 21:50:20  -133.934228c -4.27  -2.99
iter:   8 21:51:34  -133.935122c -4.38  -3.12
iter:   9 21:52:44  -133.930850c -4.73  -3.22
iter:  10 21:54:06  -133.932856c -4.93  -3.31
iter:  11 21:55:16  -133.929286c -4.95  -3.43
iter:  12 21:56:33  -133.929745c -5.43  -3.61
iter:  13 21:57:45  -133.929035c -5.68  -3.74
iter:  14 21:58:58  -133.929027c -5.71  -3.83
iter:  15 22:00:08  -133.929358c -6.00  -3.97
iter:  16 22:01:17  -133.928731c -6.33  -4.07c
iter:  17 22:02:27  -133.929321c -6.63  -4.06c
iter:  18 22:03:42  -133.929179c -6.83  -4.15c
iter:  19 22:04:51  -133.929186c -6.79  -4.21c
iter:  20 22:06:00  -133.929196c -6.96  -4.28c
iter:  21 22:07:09  -133.928993c -7.11  -4.35c
iter:  22 22:08:20  -133.929236c -7.37  -4.37c
iter:  23 22:09:33  -133.929065c -7.47c -4.51c

Converged after 23 iterations.

Dipole moment: (-156.195294, 0.737035, 0.038041) |e|*Ang

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

Kinetic:       -231.122582
Potential:      +33.945603
External:        +0.000000
XC:             +67.887585
Entropy (-ST):   -2.505525
Local:           -3.386908
--------------------------
Free energy:   -135.181827
Extrapolated:  -133.929065

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45422    1.47631
  0   350     -0.42629    1.36146
  0   351     -0.41131    1.29466
  0   352     -0.39544    1.22063

  1   349     -0.40193    1.25126
  1   350     -0.39111    1.19989
  1   351     -0.37884    1.14035
  1   352     -0.35243    1.00923


Fermi level: -0.35058

No gap

Forces in eV/Ang:
  0 Pd    0.02092   -0.01291   -0.00586
  1 Pd    0.02034   -0.01939   -0.03090
  2 Pd    0.02212    0.02519   -0.04443
  3 Pd   -0.04026   -0.01157   -0.03263
  4 Pd    0.01731   -0.02770   -0.01025
  5 Pd    0.05546   -0.04924    0.00856
  6 Pd   -0.02017   -0.00760    0.07030
  7 Pd   -0.02009   -0.00063    0.07386
  8 Pd   -0.04172   -0.01992    0.00556
  9 Au   -0.02748    0.02028    0.03725
 10 Pd    0.01951    0.00290   -0.05255
 11 Au   -0.06510    0.01297   -0.09345
 12 Au    0.00817   -0.04360    0.07102
 13 Pd    0.01957   -0.02764    0.08824
 14 Pd    0.00287   -0.08306   -0.03013
 15 Pd    0.06480   -0.01180   -0.02312
 16 Pd    0.02487   -0.03576   -0.07236
 17 Pd   -0.01575   -0.04393   -0.07197
 18 Pd   -0.03088   -0.04938   -0.00613
 19 Pd   -0.04244    0.02808   -0.00980
 20 Au   -0.04762   -0.04719    0.02332
 21 Pd   -0.02906   -0.00050   -0.02905
 22 Pd   -0.03084    0.03579   -0.00580
 23 Pd    0.00961    0.00082    0.05987
 24 Pd    0.00306   -0.01685   -0.05544
 25 Pd    0.03008   -0.01784   -0.04578
 26 Pd   -0.03648    0.00478   -0.02451
 27 Pd   -0.01564    0.03597   -0.01760
 28 Pd    0.02114   -0.00882   -0.00547
 29 Pd    0.01503   -0.00825   -0.01288
 30 Pd    0.02770   -0.01207    0.06785
 31 Pd   -0.00668    0.02748    0.07833
 32 Au   -0.05783   -0.00758    0.03129
 33 Au    0.02470    0.09390    0.01875
 34 Pd   -0.03226    0.02026   -0.00579
 35 Pd   -0.05519    0.04450   -0.02008
 36 Pd    0.02422    0.02315    0.08982
 37 Pd   -0.03416    0.00739    0.08021
 38 Au    0.04761    0.03242    0.00742
 39 Pd    0.00969   -0.05357    0.05316
 40 Au    0.01574    0.08880   -0.03785
 41 Pd    0.02698    0.00364   -0.07704
 42 Pd   -0.01943    0.06226   -0.05058
 43 Au   -0.01418    0.01256    0.02356
 44 Pd    0.05108    0.01649    0.03073
 45 Au    0.06794   -0.02592    0.01010
 46 Pd    0.03142    0.04431    0.03562

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295766   -0.026885   10.096055    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115963    2.174856   10.103661    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581909    4.013910   10.788152    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808763    1.837012   10.785522    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271119    3.673868   11.505021    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463247    1.489916   11.519429    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945503    3.342294   12.456862    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.121701    1.142976   12.448889    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682759    2.937807   13.248409    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906630    0.741054   13.234411    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382859    2.577152   14.076304    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.600400    0.367558   14.075277    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.064217    2.206363   14.941898    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278817   -0.002142   14.930342    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807138    1.845856   15.751716    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578310    4.005696   15.735651    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513366    1.462015   16.522708    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301762    3.642588   16.615126    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176737    1.113896   17.462510    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003422    3.280717   17.424066    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.861124    0.789198   18.311902    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685394    2.956376   18.183593    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.541265    0.444828   18.936082    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.296791    2.542513   18.905177    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.910255    4.378122   10.093702    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698702    6.563870   10.095183    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180879    8.427971   10.765769    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387748    6.220358   10.775376    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858759    8.061685   11.491080    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067068    5.870946   11.501802    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526914    7.719328   12.454825    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.722545    5.520238   12.461608    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.288050    7.331186   13.238229    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.472082    5.105265   13.234199    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.981645    6.934121   14.070968    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.193430    4.755659   14.067558    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.652718    6.576239   14.923285    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.900096    4.398517   14.903674    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.376703    6.217346   15.767225    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.196544    8.429616   15.772020    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.101213    5.795235   16.627022    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892308    8.043926   16.530591    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791911    5.455778   17.442949    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.546782    7.690755   17.571080    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482986    5.089446   18.194192    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.288705    7.320212   18.340701    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.043719    7.046349   18.929580    ( 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 22:11:27  -134.064489  -2.67
iter:   2 22:12:36  -133.988094  -3.30  -2.73
iter:   3 22:13:45  -134.132049c -3.74  -2.91
iter:   4 22:14:55  -133.956039c -4.16  -2.63
iter:   5 22:16:05  -133.954392c -4.73  -3.23
iter:   6 22:17:22  -133.951853c -4.88  -3.32
iter:   7 22:18:36  -133.950733c -4.94  -3.44
iter:   8 22:19:46  -133.950069c -5.31  -3.61
iter:   9 22:20:56  -133.954161c -5.47  -3.71
iter:  10 22:22:06  -133.949528c -5.79  -3.59
iter:  11 22:23:26  -133.950395c -5.93  -3.79
iter:  12 22:24:36  -133.950349c -6.18  -4.00
iter:  13 22:25:45  -133.950420c -6.47  -4.10c
iter:  14 22:26:54  -133.950231c -6.58  -4.19c
iter:  15 22:28:02  -133.950383c -6.60  -4.36c
iter:  16 22:29:12  -133.949619c -6.85  -4.39c
iter:  17 22:30:22  -133.950166c -7.25  -4.25c
iter:  18 22:31:32  -133.950117c -7.55c -4.56c

Converged after 18 iterations.

Dipole moment: (-155.810792, 1.172079, 0.040994) |e|*Ang

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

Kinetic:       -232.762505
Potential:      +35.280996
External:        +0.000000
XC:             +68.154115
Entropy (-ST):   -2.499012
Local:           -3.373218
--------------------------
Free energy:   -135.199623
Extrapolated:  -133.950117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46100    1.48089
  0   350     -0.43062    1.35597
  0   351     -0.41688    1.29454
  0   352     -0.40150    1.22287

  1   349     -0.40674    1.24759
  1   350     -0.39669    1.19989
  1   351     -0.38614    1.14874
  1   352     -0.35862    1.01224


Fermi level: -0.35617

No gap

Forces in eV/Ang:
  0 Pd    0.00821   -0.00110   -0.01141
  1 Pd   -0.00249   -0.00536   -0.01919
  2 Pd    0.01887    0.00032    0.01033
  3 Pd   -0.00296   -0.01241    0.00063
  4 Pd    0.00641   -0.00594   -0.00495
  5 Pd    0.01402   -0.01839   -0.00176
  6 Pd   -0.00689    0.00086    0.01639
  7 Pd    0.01412   -0.02186    0.02967
  8 Pd    0.00398    0.04037   -0.03013
  9 Au   -0.06069   -0.01841   -0.01350
 10 Pd   -0.00375    0.00114   -0.04878
 11 Au    0.00739   -0.00579   -0.06466
 12 Au   -0.00220   -0.01588    0.04387
 13 Pd   -0.01513   -0.00509    0.03955
 14 Pd    0.00310   -0.02638    0.02000
 15 Pd    0.02787   -0.00791   -0.00220
 16 Pd   -0.00296   -0.00347   -0.01226
 17 Pd   -0.01827   -0.01524   -0.04330
 18 Pd   -0.03186   -0.02806    0.01116
 19 Pd   -0.03441    0.01471   -0.00981
 20 Au   -0.02601    0.00851   -0.01207
 21 Pd   -0.01568    0.00682   -0.06362
 22 Pd   -0.00979    0.02220   -0.02018
 23 Pd    0.01438   -0.00147    0.01335
 24 Pd   -0.00137   -0.00702   -0.01348
 25 Pd    0.00769   -0.00323   -0.02114
 26 Pd   -0.00791   -0.00863    0.02102
 27 Pd    0.00875    0.00751   -0.00768
 28 Pd    0.00809   -0.00777   -0.00205
 29 Pd    0.00549   -0.00188    0.00001
 30 Pd    0.00799   -0.00821    0.02126
 31 Pd    0.01398   -0.00269    0.01696
 32 Au    0.00275    0.04081   -0.00607
 33 Au   -0.02883    0.00123   -0.01517
 34 Pd   -0.02547    0.01674   -0.01955
 35 Pd   -0.01190   -0.00082   -0.00198
 36 Pd    0.01127    0.01893    0.04633
 37 Pd   -0.01614   -0.00358    0.06245
 38 Au    0.01639   -0.00502    0.04721
 39 Pd    0.00345   -0.01780    0.02208
 40 Au    0.00789    0.03914   -0.02349
 41 Pd    0.02291    0.02546   -0.01825
 42 Pd    0.00639    0.03163   -0.03373
 43 Au    0.00672    0.00179    0.02208
 44 Pd    0.02873    0.01065    0.00083
 45 Au    0.01841   -0.03628    0.00212
 46 Pd    0.03942    0.00879    0.03446

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298963   -0.029654   10.099307    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119595    2.171542   10.105227    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585842    4.013815   10.785005    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807986    1.834340   10.781507    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271401    3.673451   11.494565    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465211    1.486751   11.511684    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941429    3.344016   12.464460    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.120105    1.142335   12.458675    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680881    2.942614   13.241889    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.896397    0.739380   13.231783    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383055    2.578893   14.064634    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.598213    0.367544   14.058585    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.064644    2.201655   14.952940    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278037   -0.005982   14.942493    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807699    1.837630   15.754220    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585751    4.003082   15.733165    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515812    1.458161   16.513421    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300551    3.638278   16.608027    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171508    1.106479   17.469894    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998591    3.282494   17.425634    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.851826    0.791937   18.318423    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680243    2.958986   18.172730    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.534535    0.455833   18.928610    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.293468    2.540772   18.904478    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.913046    4.374995   10.094112    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.703588    6.559980   10.095298    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178767    8.426532   10.764193    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389103    6.221927   10.770550    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.859270    8.061163   11.480831    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066729    5.871751   11.491548    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527251    7.718592   12.463053    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.721950    5.522937   12.468921    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.285910    7.336823   13.237022    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.469016    5.109597   13.230477    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975382    6.936796   14.065900    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188958    4.758155   14.064660    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.656580    6.579213   14.935875    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.897343    4.397740   14.916364    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.381538    6.218787   15.776982    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.198521    8.423590   15.781272    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.102594    5.801594   16.625262    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.897710    8.047118   16.521642    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.794186    5.460859   17.440214    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.548207    7.690077   17.587610    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489668    5.090318   18.196055    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.294845    7.313140   18.349759    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.056332    7.055933   18.931355    ( 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 22:33:12  -134.110045  -2.71
iter:   2 22:34:21  -135.949979  -2.85  -2.64
iter:   3 22:35:31  -134.001013  -3.21  -2.13
iter:   4 22:36:58  -133.966579  -4.04  -2.92
iter:   5 22:38:34  -133.961999c -4.60  -3.27
iter:   6 22:39:45  -133.962418c -4.93  -3.34
iter:   7 22:40:53  -133.959501c -4.99  -3.44
iter:   8 22:42:05  -133.959208c -5.45  -3.61
iter:   9 22:43:31  -133.959842c -5.57  -3.71
iter:  10 22:44:57  -133.958833c -5.79  -3.88
iter:  11 22:46:07  -133.960034c -6.09  -3.91
iter:  12 22:47:18  -133.959489c -6.36  -4.02c
iter:  13 22:48:29  -133.959230c -6.48  -4.14c
iter:  14 22:49:52  -133.959470c -6.68  -4.22c
iter:  15 22:51:03  -133.959371c -6.85  -4.37c
iter:  16 22:52:11  -133.959224c -7.09  -4.48c
iter:  17 22:53:23  -133.959434c -7.30  -4.52c
iter:  18 22:54:41  -133.959205c -7.48c -4.55c

Converged after 18 iterations.

Dipole moment: (-155.299325, 1.575159, 0.041635) |e|*Ang

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

Kinetic:       -233.721619
Potential:      +36.063545
External:        +0.000000
XC:             +68.324674
Entropy (-ST):   -2.494323
Local:           -3.378643
--------------------------
Free energy:   -135.206366
Extrapolated:  -133.959205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46504    1.48337
  0   350     -0.43327    1.35268
  0   351     -0.42029    1.29460
  0   352     -0.40561    1.22620

  1   349     -0.40909    1.24265
  1   350     -0.40019    1.20035
  1   351     -0.39045    1.15318
  1   352     -0.36258    1.01502


Fermi level: -0.35957

No gap

Forces in eV/Ang:
  0 Pd   -0.00098    0.00794   -0.00023
  1 Pd   -0.01362    0.00091    0.00612
  2 Pd   -0.00265   -0.00810    0.01530
  3 Pd    0.00413    0.00109    0.02695
  4 Pd    0.01207   -0.00641    0.02425
  5 Pd    0.00664   -0.00067    0.00114
  6 Pd    0.00955    0.00553   -0.00775
  7 Pd    0.00646   -0.00362   -0.02265
  8 Pd   -0.01797    0.00342    0.00726
  9 Au    0.01284    0.02526    0.00232
 10 Pd   -0.00828   -0.00683   -0.01488
 11 Au   -0.00610    0.01482   -0.00682
 12 Au   -0.01277   -0.00202    0.00081
 13 Pd   -0.01684    0.00899   -0.00217
 14 Pd    0.00842    0.00932   -0.02484
 15 Pd   -0.00797    0.00257   -0.01782
 16 Pd   -0.01587    0.01625    0.00360
 17 Pd   -0.01464    0.00167   -0.01166
 18 Pd   -0.02063   -0.00178    0.00873
 19 Pd   -0.03133    0.02054    0.00007
 20 Au   -0.00121    0.00825   -0.01789
 21 Pd    0.01171    0.01502   -0.04191
 22 Pd    0.00057    0.00921   -0.01728
 23 Pd    0.00752    0.01486   -0.01348
 24 Pd    0.00235   -0.00267    0.02344
 25 Pd   -0.00753    0.00364    0.00539
 26 Pd    0.00949   -0.00448    0.01612
 27 Pd    0.00840   -0.00718    0.01468
 28 Pd    0.00253   -0.01725    0.01830
 29 Pd    0.01443   -0.00985    0.03463
 30 Pd    0.01110   -0.01511   -0.02866
 31 Pd   -0.00786   -0.01250   -0.00561
 32 Au   -0.01349   -0.01889    0.01563
 33 Au   -0.00133   -0.00194    0.01319
 34 Pd    0.01815   -0.00705   -0.00905
 35 Pd    0.00326   -0.01316    0.00414
 36 Pd   -0.00721   -0.00705   -0.01024
 37 Pd    0.01288   -0.00072   -0.00139
 38 Au   -0.01111   -0.02215   -0.00985
 39 Pd   -0.00617    0.01625   -0.00828
 40 Au    0.01871    0.00168    0.00884
 41 Pd    0.00632    0.02282    0.01902
 42 Pd    0.00634    0.00986   -0.01331
 43 Au   -0.00173    0.00457    0.01506
 44 Pd    0.00196   -0.01898    0.00434
 45 Au    0.01668   -0.02563    0.01413
 46 Pd    0.01667   -0.01002    0.00431

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    29.068    29.068   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    123.216   123.216   1.2% |
Hamiltonian:                                18.081     0.113   0.0% |
 Atomic:                                     1.832     0.953   0.0% |
  XC Correction:                             0.879     0.879   0.0% |
 Calculate atomic Hamiltonians:             11.089    11.089   0.1% |
 Communicate:                                0.021     0.021   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 4.961     4.961   0.0% |
LCAO initialization:                       112.604     0.385   0.0% |
 LCAO eigensolver:                           6.789     0.002   0.0% |
  Calculate projections:                     0.057     0.057   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.609     0.609   0.0% |
  Potential matrix:                          6.028     6.028   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                             103.985   103.985   1.0% |
 Set positions (LCAO WFS):                   1.446     0.299   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:                                    0.262     0.262   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.604     0.604   0.0% |
Redistribute:                                0.050     0.050   0.0% |
SCF-cycle:                               10320.076   514.655   4.8% |-|
 Davidson:                                8456.708  1583.297  14.9% |-----|
  Apply H:                                 877.243   859.913   8.1% |--|
   HMM T:                                   17.330    17.330   0.2% |
  Subspace diag:                          1452.723     0.045   0.0% |
   calc_h_matrix:                         1085.376   224.592   2.1% ||
    Apply H:                               860.784   842.942   7.9% |--|
     HMM T:                                 17.842    17.842   0.2% |
   diagonalize:                             26.024    26.024   0.2% |
   rotate_psi:                             341.277   341.277   3.2% ||
  calc. matrices:                         3112.479  1370.361  12.9% |----|
   Apply H:                               1742.119  1707.295  16.0% |-----|
    HMM T:                                  34.823    34.823   0.3% |
  diagonalize:                             760.859   760.859   7.1% |--|
  rotate_psi:                              670.107   670.107   6.3% |--|
 Density:                                  851.148     0.009   0.0% |
  Atomic density matrices:                   5.998     5.998   0.1% |
  Mix:                                     326.604   326.604   3.1% ||
  Multipole moments:                         0.136     0.136   0.0% |
  Pseudo density:                          518.401   518.394   4.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              470.296     2.518   0.0% |
  Atomic:                                   88.209    67.640   0.6% |
   XC Correction:                           20.569    20.569   0.2% |
  Calculate atomic Hamiltonians:           260.604   260.604   2.4% ||
  Communicate:                               1.626     1.626   0.0% |
  Poisson:                                   1.268     1.268   0.0% |
  XC 3D grid:                              116.071   116.071   1.1% |
 Orthonormalize:                            27.270     0.004   0.0% |
  calc_s_matrix:                             4.322     4.322   0.0% |
  inverse-cholesky:                          0.619     0.619   0.0% |
  projections:                              15.267    15.267   0.1% |
  rotate_psi_s:                              7.059     7.059   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      44.067    44.067   0.4% |
-------------------------------------------------------------------
Total:                                             10647.768 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 22:55:01 2023
