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

User:   lacmarco@node025.cluster
Date:   Fri Mar 24 02:03:13 2023
Arch:   x86_64
Pid:    74619
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10001714.413917

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.52 MiB
  Calculator: 698.01 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 607.70 MiB
      Arrays psit_nG: 278.47 MiB
      Eigensolver: 310.93 MiB
      Projections: 2.89 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 549
Number of bands in calculation: 438
Number of valence electrons: 723
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Au             Pd              
             Au     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Au          
                PPd            APd                
          Au             Pd             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    Au       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 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:07:05  -177.153826
iter:   2 02:08:14  -165.601548  -1.34  -1.21
iter:   3 02:09:22  -167.371704  -1.40  -1.27
iter:   4 02:10:30  -191.703444  -0.85  -1.28
iter:   5 02:11:40  -159.421291  -0.71  -1.29
iter:   6 02:12:49  -143.384364  -1.72  -1.72
iter:   7 02:13:58  -139.896160  -1.78  -1.81
iter:   8 02:15:08  -139.946644  -2.53  -1.82
iter:   9 02:16:07  -139.728269c -2.31  -1.88
iter:  10 02:17:06  -138.037622  -2.39  -1.96
iter:  11 02:18:02  -137.406373  -2.44  -2.07
iter:  12 02:19:00  -137.347288  -2.99  -2.17
iter:  13 02:19:59  -137.208554c -3.31  -2.21
iter:  14 02:20:58  -137.150892c -3.02  -2.25
iter:  15 02:21:55  -137.171042c -3.24  -2.33
iter:  16 02:22:54  -137.103730c -3.65  -2.36
iter:  17 02:23:54  -137.087088c -3.52  -2.49
iter:  18 02:24:52  -137.080817c -3.76  -2.54
iter:  19 02:25:51  -137.077645c -3.59  -2.64
iter:  20 02:26:51  -137.049580c -4.06  -2.71
iter:  21 02:27:50  -137.044368c -4.21  -2.95
iter:  22 02:28:50  -137.036744c -4.44  -3.15
iter:  23 02:29:49  -137.035831c -4.71  -3.41
iter:  24 02:30:48  -137.035232c -5.71  -3.55
iter:  25 02:31:47  -137.035543c -5.59  -3.64
iter:  26 02:32:47  -137.036453c -5.62  -3.75
iter:  27 02:33:47  -137.035907c -6.06  -3.67
iter:  28 02:34:46  -137.036008c -6.89  -3.93
iter:  29 02:35:45  -137.036090c -6.56  -3.95
iter:  30 02:36:44  -137.036103c -6.80  -4.09c
iter:  31 02:37:43  -137.036169c -6.95  -4.20c
iter:  32 02:38:42  -137.036025c -6.81  -4.14c
iter:  33 02:39:39  -137.036032c -7.11  -4.39c
iter:  34 02:40:32  -137.036038c -7.66c -4.43c

Converged after 34 iterations.

Dipole moment: (-156.719479, 0.491831, -0.006927) |e|*Ang

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

Kinetic:       -220.249896
Potential:      +16.612575
External:        +0.000000
XC:             +71.627903
Entropy (-ST):   -2.651729
Local:           -3.700755
--------------------------
Free energy:   -138.361903
Extrapolated:  -137.036038

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.37570    1.52824
  0   360     -0.36410    1.48514
  0   361     -0.34655    1.41524
  0   362     -0.33382    1.36121

  1   359     -0.31464    1.27511
  1   360     -0.29177    1.16646
  1   361     -0.28170    1.11713
  1   362     -0.26635    1.04089


Fermi level: -0.25816

No gap

Forces in eV/Ang:
  0 Pd    0.05923   -0.04587    0.16886
  1 Pd    0.13398    0.03262    0.34028
  2 Pd   -0.02711    0.00484    0.13743
  3 Pd   -0.00160    0.02353    0.14746
  4 Pd   -0.08329    0.16121   -0.28434
  5 Pd   -0.28304    0.22672   -0.34026
  6 Pd    0.03631    0.14493   -0.09671
  7 Au    0.02811    0.45349   -0.19428
  8 Pd    0.09645   -0.00793   -0.16586
  9 Pd    0.23169    0.18131   -0.14916
 10 Pd   -0.08098    0.08117    0.18155
 11 Pd    0.03323    0.31266    0.04212
 12 Pd   -0.10991    0.11489    0.03299
 13 Pd   -0.05226    0.39591    0.31878
 14 Au   -0.13094   -0.05702   -0.22934
 15 Pd    0.00665   -0.13250   -0.32524
 16 Pd    0.35673   -0.16876   -0.02145
 17 Pd    0.26870   -0.31804   -0.02830
 18 Pd    0.01681   -0.01196    0.24475
 19 Pd   -0.21418    0.09559    0.29849
 20 Pd   -0.09509   -0.16821    0.00403
 21 Au   -0.13450    0.03408    0.58827
 22 Pd   -0.01874   -0.05846   -0.41552
 23 Pd    0.08971   -0.07299   -0.39948
 24 Pd    0.07120   -0.07098    0.48965
 25 Pd    0.00631   -0.13715    0.34153
 26 Pd    0.12814    0.01987   -0.12298
 27 Pd    0.00840   -0.15938   -0.11107
 28 Pd   -0.14097    0.12463   -0.45880
 29 Pd    0.02916   -0.14456   -0.47823
 30 Au   -0.34328   -0.01876   -0.42964
 31 Pd   -0.09158   -0.24164   -0.34295
 32 Au    0.22089   -0.16114   -0.16395
 33 Pd    0.05459   -0.50083   -0.22337
 34 Au    0.00115   -0.02947    0.03954
 35 Pd    0.05998   -0.37319    0.03103
 36 Au   -0.12363   -0.07567    0.16073
 37 Pd   -0.14107   -0.14568   -0.11180
 38 Au    0.18553    0.01467    0.07989
 39 Pd   -0.08079    0.19534    0.26511
 40 Pd    0.19625   -0.10776    0.29707
 41 Pd    0.03623   -0.09841    0.38267
 42 Pd   -0.21133    0.07712    0.35188
 43 Pd   -0.07928    0.26470    0.44836
 44 Au   -0.04835    0.10645    0.59969
 45 Pd    0.16429    0.13786    0.01269
 46 Pd    0.05553    0.03598   -0.41734
 47 Pd   -0.08392    0.06749   -0.50880

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286809   -0.004587   10.016886    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089470    2.201907   10.034028    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585396    4.031333   10.833130    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792760    1.834557   10.834132    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272557    3.680529   11.610339    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457396    1.488435   11.604747    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977296    3.312460   12.448489    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.181290    1.144671   12.438732    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700158    2.930734   13.260960    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918497    0.751013   13.262630    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375195    2.573203   14.115088    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591430    0.397707   14.101145    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065081    2.210134   14.919619    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275660    0.039591   14.948198    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.779827    1.826502   15.712772    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588772    4.017599   15.703182    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521373    1.448888   16.552948    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307756    3.632605   16.552263    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180160    1.098126   17.398955    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.952247    3.307527   17.404329    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885818    0.716061   18.194269    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.677064    2.934935   18.252694    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586233    0.360595   18.971700    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392263    2.557786   18.973305    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878379    4.390192   10.048965    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667075    6.582220   10.034153    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191293    8.430127   10.807089    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384133    6.213556   10.808280    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857161    8.074161   11.592893    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078988    5.848597   11.590950    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.529709    7.693381   12.415196    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759693    5.472449   12.423865    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.302975    7.312703   13.261151    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491159    5.080089   13.255210    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973780    6.959428   14.100888    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184476    4.726411   14.100036    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.654082    6.588368   14.932393    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857151    4.382722   14.905140    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.401845    6.230961   15.743695    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170400    8.447673   15.762217    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095697    5.852277   16.584800    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.874881    8.051857   16.593360    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.747718    5.504324   17.409668    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556109    7.721728   17.419316    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.480865    5.140817   18.253836    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.297315    7.342603   18.195135    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.184032    4.767328   18.971519    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.965274    6.969125   18.962373    ( 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 02:41:59  -146.096486  -1.26
iter:   2 02:42:53  -153.822682  -1.46  -1.80
iter:   3 02:43:47  -146.256930  -1.69  -1.70
iter:   4 02:44:41  -138.552423  -2.42  -1.81
iter:   5 02:45:35  -137.900292  -2.63  -2.26
iter:   6 02:46:28  -137.632942  -3.18  -2.34
iter:   7 02:47:22  -137.523415  -3.40  -2.47
iter:   8 02:48:15  -137.563402c -3.22  -2.61
iter:   9 02:49:09  -137.437464c -3.89  -2.58
iter:  10 02:50:02  -137.433505c -4.23  -2.90
iter:  11 02:50:56  -137.429762c -4.51  -2.98
iter:  12 02:51:50  -137.427814c -4.44  -3.09
iter:  13 02:52:44  -137.428096c -4.76  -3.27
iter:  14 02:53:38  -137.428250c -5.21  -3.36
iter:  15 02:54:44  -137.433434c -5.11  -3.42
iter:  16 02:55:55  -137.426094c -5.18  -3.25
iter:  17 02:57:07  -137.425836c -5.34  -3.61
iter:  18 02:58:13  -137.425841c -5.82  -3.84
iter:  19 02:59:17  -137.425701c -6.24  -3.90
iter:  20 03:00:21  -137.425860c -6.41  -3.96
iter:  21 03:01:25  -137.426074c -6.33  -4.01c
iter:  22 03:02:38  -137.425682c -6.61  -3.87
iter:  23 03:03:54  -137.425754c -6.85  -4.09c
iter:  24 03:05:10  -137.425733c -6.97  -4.22c
iter:  25 03:06:25  -137.425679c -6.90  -4.28c
iter:  26 03:07:41  -137.425782c -7.05  -4.41c
iter:  27 03:08:56  -137.425748c -7.24  -4.53c
iter:  28 03:10:12  -137.425692c -7.43c -4.45c

Converged after 28 iterations.

Dipole moment: (-159.550455, -0.789441, -0.015777) |e|*Ang

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

Kinetic:       -227.871572
Potential:      +23.130916
External:        +0.000000
XC:             +72.313579
Entropy (-ST):   -2.646790
Local:           -3.675221
--------------------------
Free energy:   -138.749088
Extrapolated:  -137.425692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.38483    1.53432
  0   360     -0.36665    1.46623
  0   361     -0.35286    1.41057
  0   362     -0.33732    1.34401

  1   359     -0.31558    1.24485
  1   360     -0.30188    1.17942
  1   361     -0.28736    1.10836
  1   362     -0.27227    1.03334


Fermi level: -0.26560

No gap

Forces in eV/Ang:
  0 Pd    0.08449   -0.02012    0.07403
  1 Pd    0.11850    0.05049    0.09403
  2 Pd    0.02308   -0.02433   -0.07084
  3 Pd   -0.00395    0.01440   -0.00802
  4 Pd   -0.04192    0.09079   -0.23994
  5 Pd   -0.06605    0.10167   -0.20540
  6 Pd   -0.01439    0.07001    0.07173
  7 Au   -0.12144   -0.01688    0.12539
  8 Pd   -0.00888    0.00832   -0.05376
  9 Pd   -0.00411   -0.00367   -0.06911
 10 Pd   -0.00801   -0.02827   -0.03448
 11 Pd    0.07193   -0.00142   -0.02270
 12 Pd    0.02755   -0.04246   -0.00698
 13 Pd    0.04899   -0.04332   -0.09665
 14 Au    0.02953    0.06090    0.17467
 15 Pd   -0.01612   -0.04665    0.14805
 16 Pd   -0.07551    0.05178    0.02228
 17 Pd   -0.02010   -0.01176   -0.00790
 18 Pd    0.10735   -0.03449    0.26923
 19 Pd    0.07472   -0.09410    0.19131
 20 Pd   -0.03541    0.07997    0.02968
 21 Au   -0.11165    0.03337    0.13823
 22 Pd   -0.02603    0.02657   -0.15648
 23 Pd    0.04734   -0.04035   -0.23449
 24 Pd    0.04849   -0.08883    0.12579
 25 Pd   -0.01771   -0.13910    0.01941
 26 Pd    0.02774   -0.02495   -0.06212
 27 Pd    0.03734   -0.04785   -0.07712
 28 Pd   -0.13579    0.02495   -0.24285
 29 Pd   -0.02571   -0.00708   -0.27613
 30 Au   -0.00030    0.08015    0.21805
 31 Pd   -0.06691    0.02370    0.09398
 32 Au   -0.10713    0.04198   -0.05971
 33 Pd    0.03133    0.01515   -0.02842
 34 Au    0.02720    0.02646   -0.03114
 35 Pd    0.01310   -0.06716   -0.02222
 36 Au    0.10046    0.01821    0.00159
 37 Pd   -0.01452   -0.05651    0.00084
 38 Au   -0.02830   -0.03977    0.05053
 39 Pd   -0.02690    0.04466   -0.02356
 40 Pd    0.04714   -0.05033   -0.09600
 41 Pd    0.02495    0.02860   -0.05761
 42 Pd    0.08625   -0.11443    0.20776
 43 Pd    0.09468   -0.03692    0.25486
 44 Au   -0.09124    0.07540    0.17105
 45 Pd   -0.03044    0.04571    0.05068
 46 Pd   -0.01179    0.02396   -0.18270
 47 Pd   -0.06246    0.04354   -0.11837

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298004   -0.007912   10.029119    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106226    2.208539   10.052172    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587556    4.028564   10.827622    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792261    1.836744   10.836242    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265885    3.694580   11.576143    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.443738    1.505127   11.573467    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.976352    3.323723   12.454946    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.167548    1.152079   12.449496    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701109    2.931552   13.251181    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.922814    0.754337   13.251387    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372571    2.571551   14.114784    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600603    0.404019   14.099340    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066053    2.207507   14.919479    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280356    0.042687   14.943405    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.780596    1.832504   15.728622    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587009    4.009350   15.713905    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519859    1.451497   16.555131    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310953    3.624626   16.550744    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193171    1.093810   17.435786    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.956622    3.298408   17.433083    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879670    0.722008   18.197854    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.661106    2.939578   18.281192    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582774    0.362518   18.944630    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.399706    2.551513   18.937365    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885575    4.378243   10.073952    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665116    6.562969   10.043521    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.197222    8.427596   10.797212    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388712    6.204607   10.796881    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.838221    8.079688   11.554738    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076561    5.844765   11.548467    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.522559    7.702447   12.432013    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749903    5.470237   12.427842    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.294916    7.314316   13.250710    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495986    5.071496   13.247228    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.977013    6.961938   14.098034    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187265    4.710755   14.098058    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.663369    6.588948   14.935912    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852514    4.373036   14.902922    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.402352    6.226573   15.751311    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165553    8.456990   15.764932    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.105326    5.844107   16.579634    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878574    8.053191   16.594497    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.753513    5.492425   17.441468    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.565634    7.722859   17.458672    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.469100    5.151917   18.286442    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.297129    7.350852   18.201377    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.183793    4.770900   18.941318    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.956166    6.975660   18.937864    ( 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 03:12:02  -139.735714  -1.84
iter:   2 03:13:18  -141.051246  -2.02  -2.08
iter:   3 03:14:34  -141.396372  -2.31  -2.04
iter:   4 03:15:50  -137.645994  -2.96  -1.99
iter:   5 03:17:05  -137.582204  -3.58  -2.74
iter:   6 03:18:21  -137.553472c -3.92  -2.83
iter:   7 03:19:35  -137.546896c -4.23  -2.98
iter:   8 03:20:45  -137.544128c -4.31  -3.08
iter:   9 03:21:56  -137.543193c -4.81  -3.20
iter:  10 03:23:08  -137.543834c -5.01  -3.24
iter:  11 03:24:20  -137.543901c -5.15  -3.27
iter:  12 03:25:32  -137.539638c -4.98  -3.33
iter:  13 03:26:44  -137.539711c -5.42  -3.59
iter:  14 03:27:56  -137.539797c -5.91  -3.72
iter:  15 03:29:06  -137.539478c -6.04  -3.76
iter:  16 03:30:18  -137.539565c -5.82  -3.82
iter:  17 03:31:28  -137.540064c -6.02  -3.89
iter:  18 03:32:38  -137.539346c -6.47  -3.89
iter:  19 03:33:51  -137.539385c -6.87  -4.19c
iter:  20 03:35:03  -137.539421c -6.84  -4.27c
iter:  21 03:36:14  -137.539387c -6.98  -4.36c
iter:  22 03:37:27  -137.539412c -7.22  -4.34c
iter:  23 03:38:40  -137.539476c -7.45c -4.49c

Converged after 23 iterations.

Dipole moment: (-157.994837, -0.363413, -0.017099) |e|*Ang

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

Kinetic:       -231.576584
Potential:      +26.167792
External:        +0.000000
XC:             +72.869602
Entropy (-ST):   -2.629341
Local:           -3.685615
--------------------------
Free energy:   -138.854146
Extrapolated:  -137.539476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.39457    1.53323
  0   360     -0.37439    1.45718
  0   361     -0.35851    1.39213
  0   362     -0.34456    1.33156

  1   359     -0.32280    1.23152
  1   360     -0.31284    1.18387
  1   361     -0.29537    1.09832
  1   362     -0.27981    1.02081


Fermi level: -0.27565

No gap

Forces in eV/Ang:
  0 Pd    0.05797   -0.03290    0.07670
  1 Pd    0.06692    0.01649    0.05182
  2 Pd    0.00643    0.01271   -0.09665
  3 Pd   -0.01041    0.00912   -0.06346
  4 Pd    0.01700   -0.00458   -0.15434
  5 Pd    0.01943   -0.00674   -0.12860
  6 Pd   -0.07266   -0.01953    0.08743
  7 Au   -0.05674    0.01516    0.02108
  8 Pd   -0.01617    0.00365    0.03890
  9 Pd   -0.02278   -0.02424    0.01291
 10 Pd   -0.01949    0.00361   -0.07325
 11 Pd   -0.03040   -0.00856   -0.04852
 12 Pd    0.05103   -0.05464    0.06354
 13 Pd    0.03522   -0.06833    0.07003
 14 Au    0.03048    0.01100    0.06111
 15 Pd   -0.00969    0.02619    0.14376
 16 Pd   -0.03300   -0.00843   -0.04974
 17 Pd   -0.01864    0.02872   -0.06064
 18 Pd    0.04966   -0.03421    0.11385
 19 Pd    0.04072   -0.06741    0.09797
 20 Pd   -0.00047    0.05427    0.06080
 21 Au   -0.01582    0.02433    0.12510
 22 Pd   -0.03913    0.04800   -0.01132
 23 Pd   -0.00712    0.00962   -0.07471
 24 Pd    0.05037   -0.07168   -0.03109
 25 Pd    0.01721   -0.07205    0.03787
 26 Pd   -0.05072   -0.00485   -0.04140
 27 Pd   -0.02477    0.04073   -0.05963
 28 Pd   -0.00054   -0.03119   -0.12120
 29 Pd   -0.04681    0.04955   -0.12721
 30 Au   -0.05129    0.02246    0.03077
 31 Pd    0.00176    0.11173    0.14003
 32 Au    0.01104   -0.03074   -0.02188
 33 Pd    0.00872    0.06865    0.01865
 34 Au   -0.02652    0.02312   -0.09822
 35 Pd   -0.03044    0.07224   -0.07614
 36 Au    0.03689   -0.03352    0.10362
 37 Pd    0.05011    0.01635    0.07440
 38 Au   -0.01327   -0.03576    0.04378
 39 Pd    0.00187   -0.02421   -0.05921
 40 Pd    0.02639   -0.01773   -0.17743
 41 Pd    0.04080   -0.02368   -0.16997
 42 Pd    0.05891   -0.03295    0.07194
 43 Pd    0.08102   -0.03976    0.08992
 44 Au   -0.03087    0.01783    0.09479
 45 Pd   -0.03238   -0.00991    0.02905
 46 Pd   -0.04191    0.02625   -0.06781
 47 Pd   -0.04560    0.03581   -0.01243

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313304   -0.015346   10.049375    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.126559    2.214714   10.073514    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589229    4.029370   10.811435    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790341    1.839540   10.829058    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264370    3.702579   11.531654    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.436660    1.514894   11.533705    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964774    3.327807   12.470650    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.152430    1.164064   12.455283    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700263    2.932411   13.250606    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.924302    0.754450   13.246195    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367139    2.572450   14.105364    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600471    0.409804   14.091300    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073193    2.199084   14.930024    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287481    0.038526   14.956658    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.784071    1.836301   15.742718    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584725    4.007905   15.737538    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518669    1.449097   16.547905    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313078    3.621217   16.539952    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207418    1.086160   17.474495    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962299    3.284650   17.466202    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875444    0.731206   18.209310    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.649312    2.946098   18.322429    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574645    0.370310   18.924587    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.403250    2.549141   18.903254    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.897952    4.360239   10.087234    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667040    6.540607   10.058549    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.193599    8.425906   10.784322    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387001    6.204800   10.780524    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.827393    8.078954   11.511356    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068330    5.848959   11.501840    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.506396    7.710022   12.439010    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744380    5.483829   12.447492    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.295889    7.307984   13.240127    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500370    5.071729   13.243479    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.974296    6.966413   14.081519    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184504    4.709980   14.085369    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.671947    6.582838   14.956296    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856469    4.369170   14.912285    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.402962    6.219000   15.762948    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.162501    8.460096   15.760292    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.116684    5.836004   16.552829    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887314    8.048701   16.572981    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.762802    5.482633   17.472564    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581979    7.720587   17.497470    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.458016    5.161387   18.324903    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.294071    7.354974   18.209111    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.177723    4.777253   18.910751    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.943488    6.985349   18.917585    ( 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 03:40:25  -139.357774  -1.83
iter:   2 03:41:37  -140.322416  -2.08  -2.12
iter:   3 03:42:49  -140.452294  -2.43  -2.11
iter:   4 03:44:02  -137.724385  -2.99  -2.05
iter:   5 03:45:13  -137.636049  -3.77  -2.68
iter:   6 03:46:27  -137.625350c -3.89  -2.89
iter:   7 03:47:40  -137.617713c -4.13  -2.95
iter:   8 03:48:52  -137.610924c -4.35  -3.07
iter:   9 03:50:04  -137.609715c -4.74  -3.20
iter:  10 03:51:17  -137.618533c -4.88  -3.28
iter:  11 03:52:29  -137.607518c -4.78  -3.14
iter:  12 03:53:40  -137.606795c -5.23  -3.52
iter:  13 03:54:50  -137.606894c -5.54  -3.67
iter:  14 03:55:59  -137.606560c -5.86  -3.80
iter:  15 03:57:08  -137.606938c -5.75  -3.88
iter:  16 03:58:18  -137.606561c -6.17  -3.96
iter:  17 03:59:28  -137.606778c -6.32  -4.00
iter:  18 04:00:31  -137.606588c -6.51  -3.96
iter:  19 04:01:32  -137.606570c -6.75  -4.21c
iter:  20 04:02:32  -137.606496c -6.89  -4.29c
iter:  21 04:03:32  -137.606600c -7.12  -4.38c
iter:  22 04:04:30  -137.606520c -7.08  -4.46c
iter:  23 04:05:34  -137.606604c -7.41c -4.51c

Converged after 23 iterations.

Dipole moment: (-155.984610, 0.355076, -0.018661) |e|*Ang

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

Kinetic:       -234.761745
Potential:      +28.671694
External:        +0.000000
XC:             +73.476666
Entropy (-ST):   -2.607957
Local:           -3.689240
--------------------------
Free energy:   -138.910582
Extrapolated:  -137.606604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.40870    1.53630
  0   360     -0.38764    1.45709
  0   361     -0.36577    1.36644
  0   362     -0.35506    1.31919

  1   359     -0.33363    1.21996
  1   360     -0.32475    1.17732
  1   361     -0.30744    1.09239
  1   362     -0.28929    1.00191


Fermi level: -0.28891

No gap

Forces in eV/Ang:
  0 Pd    0.00520   -0.01669    0.00391
  1 Pd   -0.00586   -0.03011   -0.02956
  2 Pd    0.00079    0.02113   -0.00010
  3 Pd    0.01017   -0.03179   -0.01244
  4 Pd    0.01135   -0.02803   -0.02586
  5 Pd    0.04483   -0.06307   -0.01105
  6 Pd   -0.00294    0.00094    0.06342
  7 Au   -0.00509   -0.05433    0.05285
  8 Pd   -0.01694    0.03695    0.03524
  9 Pd   -0.04720   -0.01401    0.00883
 10 Pd   -0.00758    0.01917   -0.05099
 11 Pd   -0.04136   -0.03537   -0.06502
 12 Pd    0.00175    0.00169    0.05704
 13 Pd   -0.00269   -0.06131    0.04921
 14 Au    0.03792   -0.02706    0.02134
 15 Pd    0.03068    0.01331    0.08375
 16 Pd    0.00133   -0.03098   -0.06710
 17 Pd    0.00369    0.01695   -0.08973
 18 Pd   -0.01926   -0.00317   -0.04360
 19 Pd   -0.00723    0.01664   -0.01504
 20 Pd    0.05290   -0.02694    0.01404
 21 Au    0.05238    0.00979    0.06140
 22 Pd   -0.03967    0.01987    0.03048
 23 Pd   -0.05775    0.05392    0.05272
 24 Pd    0.02811    0.01043   -0.03394
 25 Pd    0.01698    0.00061   -0.00523
 26 Pd   -0.05451    0.02476    0.01550
 27 Pd   -0.05260    0.06194   -0.00218
 28 Pd    0.04745   -0.02353    0.00077
 29 Pd    0.00858    0.02052   -0.00544
 30 Au    0.01125    0.01086    0.03816
 31 Pd    0.00993    0.01290    0.06682
 32 Au   -0.04403    0.02040   -0.01519
 33 Pd   -0.03603    0.06515    0.01146
 34 Au    0.01598    0.00862   -0.10666
 35 Pd   -0.02770    0.05893   -0.07234
 36 Au   -0.00117    0.00178    0.06132
 37 Pd    0.03701    0.03682    0.06844
 38 Au    0.01860   -0.01998    0.01974
 39 Pd    0.05331   -0.07821   -0.01288
 40 Pd    0.01098    0.01441   -0.09353
 41 Pd    0.00251   -0.02512   -0.09189
 42 Pd   -0.02618    0.04731   -0.01376
 43 Pd   -0.00643   -0.00521   -0.03467
 44 Au    0.01861   -0.03227    0.02937
 45 Pd    0.01481   -0.05090   -0.01592
 46 Pd   -0.03721    0.03563   -0.00614
 47 Pd   -0.01014    0.01736   -0.01887

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.316710   -0.018375   10.053318    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129889    2.212693   10.074555    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589709    4.031530   10.809277    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791240    1.836489   10.827264    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264702    3.701886   11.520281    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.439309    1.510758   11.524768    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963202    3.329673   12.480044    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.148826    1.160244   12.462910    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698434    2.936757   13.253330    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919749    0.753366   13.245321    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365394    2.574571   14.098745    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596833    0.407292   14.082978    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074144    2.198212   14.937527    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288381    0.031784   14.963209    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788705    1.834259   15.748163    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587769    4.008258   15.750351    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518760    1.445542   16.539834    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314237    3.621696   16.528551    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208133    1.084546   17.477714    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962403    3.284195   17.471220    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880248    0.729641   18.212445    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.652179    2.948396   18.337048    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568953    0.373511   18.922735    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.397972    2.554246   18.901525    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.903214    4.358236   10.087834    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668935    6.536200   10.060727    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187825    8.428263   10.783601    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381406    6.210713   10.777297    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.829463    8.076921   11.502547    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068222    5.851176   11.491510    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.505031    7.713007   12.445625    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743796    5.486245   12.457229    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.290254    7.309731   13.236082    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497314    5.077831   13.243364    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.976191    6.968096   14.067526    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181450    4.714571   14.075729    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.673632    6.582445   14.965757    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860437    4.371766   14.920633    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.405299    6.215505   15.767243    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167624    8.452740   15.758846    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.120262    5.835839   16.539197    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888908    8.045501   16.560821    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.761287    5.485716   17.477899    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583902    7.720065   17.502119    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.457664    5.159998   18.336093    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.295522    7.350647   18.208793    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.172922    4.782334   18.903359    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.940003    6.989052   18.910363    ( 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 04:07:19  -138.093289  -2.75
iter:   2 04:08:29  -146.141471  -2.28  -2.40
iter:   3 04:09:40  -137.922167  -2.73  -1.83
iter:   4 04:10:51  -137.637619  -3.44  -2.56
iter:   5 04:12:01  -137.628524c -4.19  -3.14
iter:   6 04:13:12  -137.626450c -4.90  -3.31
iter:   7 04:14:22  -137.625575c -4.84  -3.41
iter:   8 04:15:33  -137.625573c -5.31  -3.58
iter:   9 04:16:43  -137.624456c -5.73  -3.64
iter:  10 04:17:55  -137.624513c -5.95  -3.74
iter:  11 04:19:03  -137.623719c -5.81  -3.88
iter:  12 04:20:06  -137.623763c -6.14  -4.02c
iter:  13 04:21:06  -137.623756c -6.67  -4.16c
iter:  14 04:22:07  -137.623839c -6.61  -4.23c
iter:  15 04:23:08  -137.623984c -6.70  -4.36c
iter:  16 04:24:09  -137.623850c -7.27  -4.36c
iter:  17 04:25:11  -137.623906c -7.45c -4.48c

Converged after 17 iterations.

Dipole moment: (-155.809933, 0.702454, -0.020965) |e|*Ang

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

Kinetic:       -236.096874
Potential:      +29.781549
External:        +0.000000
XC:             +73.653401
Entropy (-ST):   -2.604299
Local:           -3.659832
--------------------------
Free energy:   -138.926056
Extrapolated:  -137.623906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41467    1.53488
  0   360     -0.39478    1.46014
  0   361     -0.37070    1.36019
  0   362     -0.36082    1.31644

  1   359     -0.33944    1.21726
  1   360     -0.33056    1.17460
  1   361     -0.31444    1.09550
  1   362     -0.29520    0.99960


Fermi level: -0.29528

No gap

Forces in eV/Ang:
  0 Pd   -0.01685   -0.00024   -0.02149
  1 Pd   -0.01675   -0.02163   -0.01159
  2 Pd    0.00532   -0.01210    0.02007
  3 Pd    0.01520   -0.01637    0.00580
  4 Pd    0.00687   -0.01837    0.00181
  5 Pd    0.01659   -0.02442    0.00334
  6 Pd    0.00358   -0.01144    0.00506
  7 Au    0.01712    0.00482    0.02135
  8 Pd    0.00086    0.00302    0.02597
  9 Pd   -0.01981    0.01169    0.01960
 10 Pd   -0.01497    0.00654   -0.02941
 11 Pd   -0.02646    0.00341   -0.03827
 12 Pd    0.00719   -0.00266    0.02590
 13 Pd    0.00086   -0.01557    0.03262
 14 Au    0.01435   -0.00992    0.00262
 15 Pd    0.01944    0.00019    0.04504
 16 Pd    0.01149   -0.01400   -0.01227
 17 Pd    0.00148   -0.00127   -0.01317
 18 Pd   -0.01928    0.00660   -0.03806
 19 Pd    0.00077    0.02417   -0.00752
 20 Pd    0.01675   -0.01318   -0.00232
 21 Au    0.00639    0.01746    0.02672
 22 Pd   -0.00833   -0.00898    0.01426
 23 Pd   -0.02056    0.02417    0.02978
 24 Pd    0.00583    0.01316   -0.01463
 25 Pd    0.00328    0.02443   -0.00578
 26 Pd   -0.00671    0.01175    0.00537
 27 Pd   -0.01804    0.01762   -0.00078
 28 Pd    0.02708   -0.01378   -0.00491
 29 Pd    0.00649    0.00547   -0.00154
 30 Au   -0.00965   -0.01773    0.00568
 31 Pd    0.01920   -0.01003    0.00153
 32 Au   -0.00681    0.00058    0.01681
 33 Pd   -0.02738    0.02082    0.01637
 34 Au   -0.00760   -0.00417   -0.06972
 35 Pd   -0.00567    0.03302   -0.04802
 36 Au    0.00138   -0.00617    0.02386
 37 Pd    0.01392    0.01056    0.04168
 38 Au    0.00948   -0.01215    0.00420
 39 Pd    0.03518   -0.03596   -0.00641
 40 Pd    0.00540    0.00671   -0.02694
 41 Pd   -0.00378   -0.00460   -0.01679
 42 Pd   -0.01687    0.02465    0.00677
 43 Pd   -0.02678    0.00076   -0.01233
 44 Au   -0.00264   -0.00037    0.01159
 45 Pd    0.00670   -0.01520   -0.00777
 46 Pd   -0.00318    0.01429    0.00020
 47 Pd    0.00795   -0.00353   -0.00282

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315497   -0.019104   10.051503    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.128958    2.209594   10.073884    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590730    4.029953   10.811261    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793566    1.833727   10.827716    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265465    3.699771   11.516687    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.441635    1.507300   11.522055    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963267    3.328806   12.482905    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.149817    1.160394   12.468115    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698211    2.937957   13.257200    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916128    0.754901   13.247538    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362807    2.575702   14.093074    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592844    0.407469   14.075814    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075590    2.197332   14.942587    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289037    0.028137   14.968572    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791764    1.832908   15.750675    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590976    4.008012   15.760174    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519988    1.443219   16.536815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314555    3.621445   16.524634    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206266    1.084952   17.474820    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.963057    3.286920   17.472529    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883189    0.728057   18.212916    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.652715    2.951609   18.344675    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566568    0.372954   18.923267    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394468    2.558310   18.903703    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.905357    4.359076   10.086785    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669624    6.537931   10.060538    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186073    8.430185   10.783726    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378093    6.213916   10.775988    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832756    8.074743   11.498355    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068908    5.852314   11.487316    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.503201    7.711483   12.448965    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746016    5.485431   12.459789    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.287689    7.310290   13.237388    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493066    5.081912   13.245501    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.975529    6.967969   14.054706    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180194    4.719663   14.066880    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.674833    6.581527   14.970999    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863044    4.373307   14.928165    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.406902    6.212830   15.769000    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173385    8.446635   15.757499    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.122066    5.836377   16.532200    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888863    8.044446   16.555859    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.759209    5.488985   17.481445    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581059    7.719855   17.503150    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.456510    5.160318   18.341142    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296523    7.348080   18.208013    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.171556    4.785465   18.900667    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.940068    6.989514   18.907769    ( 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 04:26:41  -137.659035  -3.19
iter:   2 04:27:41  -137.632506  -3.91  -3.02
iter:   3 04:28:42  -137.640887c -4.59  -3.38
iter:   4 04:29:43  -137.633509c -4.91  -3.18
iter:   5 04:30:44  -137.629511c -5.30  -3.34
iter:   6 04:31:45  -137.629404c -5.43  -3.57
iter:   7 04:32:45  -137.629164c -5.48  -3.71
iter:   8 04:33:47  -137.629151c -5.89  -3.87
iter:   9 04:34:48  -137.629210c -6.18  -4.00c
iter:  10 04:35:48  -137.629525c -6.20  -4.07c
iter:  11 04:36:49  -137.628796c -6.25  -3.75
iter:  12 04:37:50  -137.628964c -6.70  -4.20c
iter:  13 04:38:52  -137.628852c -7.17  -4.32c
iter:  14 04:39:53  -137.628874c -7.18  -4.39c
iter:  15 04:40:53  -137.628913c -7.15  -4.54c
iter:  16 04:41:54  -137.628866c -7.52c -4.71c

Converged after 16 iterations.

Dipole moment: (-155.876348, 0.868921, -0.023234) |e|*Ang

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

Kinetic:       -236.580359
Potential:      +30.189787
External:        +0.000000
XC:             +73.745173
Entropy (-ST):   -2.605060
Local:           -3.680937
--------------------------
Free energy:   -138.931396
Extrapolated:  -137.628866

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41570    1.53373
  0   360     -0.39635    1.46100
  0   361     -0.37227    1.36115
  0   362     -0.36204    1.31588

  1   359     -0.34056    1.21619
  1   360     -0.33169    1.17355
  1   361     -0.31644    1.09874
  1   362     -0.29636    0.99864


Fermi level: -0.29663

No gap

Forces in eV/Ang:
  0 Pd   -0.01084    0.00500    0.00815
  1 Pd   -0.00194   -0.01021    0.01286
  2 Pd   -0.00278   -0.00644    0.02365
  3 Pd   -0.00216    0.00310    0.01783
  4 Pd    0.00260    0.00020    0.00824
  5 Pd    0.01389   -0.01268    0.00770
  6 Pd    0.01575    0.00232   -0.00292
  7 Au    0.00291   -0.00287   -0.00161
  8 Pd   -0.00679    0.00653    0.01993
  9 Pd   -0.00839    0.01328    0.00679
 10 Pd   -0.00162    0.00948   -0.00661
 11 Pd   -0.00801   -0.00293   -0.01749
 12 Pd    0.00185    0.01101    0.01884
 13 Pd    0.00029   -0.00376    0.01612
 14 Au    0.00425    0.00730    0.00881
 15 Pd    0.01360   -0.00764    0.03225
 16 Pd    0.00691   -0.00022    0.00181
 17 Pd    0.00476   -0.00592   -0.00983
 18 Pd   -0.00358    0.00492   -0.02256
 19 Pd   -0.00038    0.00454   -0.00097
 20 Pd   -0.00455    0.00678   -0.00877
 21 Au   -0.01247   -0.00239    0.00648
 22 Pd   -0.00276    0.00214    0.00149
 23 Pd   -0.00392    0.00959    0.00214
 24 Pd    0.00573   -0.00575    0.01313
 25 Pd    0.00334    0.00623   -0.00026
 26 Pd   -0.00405    0.00738    0.01751
 27 Pd   -0.00484    0.00188    0.01552
 28 Pd    0.00466   -0.00104   -0.01106
 29 Pd   -0.00471   -0.00657   -0.00876
 30 Au    0.01132    0.00041   -0.00099
 31 Pd    0.01061   -0.03179   -0.00196
 32 Au   -0.01149    0.00429   -0.00244
 33 Pd   -0.01001   -0.00011    0.01360
 34 Au    0.01487   -0.00962   -0.02007
 35 Pd   -0.00122   -0.00683   -0.02893
 36 Au   -0.01568   -0.00242    0.00366
 37 Pd    0.00573    0.00068    0.01142
 38 Au    0.00407   -0.00825    0.00897
 39 Pd    0.01736   -0.01649   -0.00161
 40 Pd    0.00049    0.00135   -0.02956
 41 Pd   -0.00265   -0.00059   -0.02896
 42 Pd   -0.00428    0.00957    0.01482
 43 Pd   -0.00528    0.00028    0.00015
 44 Au    0.00034    0.01762    0.00349
 45 Pd   -0.00640    0.00397   -0.01088
 46 Pd   -0.00123    0.00431   -0.00728
 47 Pd    0.00117   -0.00315    0.00299

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    33.097    33.097   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    120.724   120.724   1.3% ||
Hamiltonian:                                19.889     0.110   0.0% |
 Atomic:                                     2.243     1.195   0.0% |
  XC Correction:                             1.049     1.049   0.0% |
 Calculate atomic Hamiltonians:             12.013    12.013   0.1% |
 Communicate:                                0.020     0.020   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 5.449     5.449   0.1% |
LCAO initialization:                       138.677     0.316   0.0% |
 LCAO eigensolver:                           9.078     0.003   0.0% |
  Calculate projections:                     0.054     0.054   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 2.722     2.722   0.0% |
  Orbital Layouts:                           0.520     0.520   0.0% |
  Potential matrix:                          5.672     5.672   0.1% |
  Sum over cells:                            0.063     0.063   0.0% |
 LCAO to grid:                             127.122   127.122   1.3% ||
 Set positions (LCAO WFS):                   2.161     1.126   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.748     0.748   0.0% |
  ST tci:                                    0.229     0.229   0.0% |
  mktci:                                     0.056     0.056   0.0% |
PWDescriptor:                                0.732     0.732   0.0% |
Redistribute:                                0.047     0.047   0.0% |
SCF-cycle:                                9176.796   279.600   2.9% ||
 Davidson:                                7701.376  1348.941  14.1% |-----|
  Apply H:                                 796.360   781.438   8.2% |--|
   HMM T:                                   14.922    14.922   0.2% |
  Subspace diag:                          1341.576     0.040   0.0% |
   calc_h_matrix:                         1014.716   224.126   2.3% ||
    Apply H:                               790.590   774.132   8.1% |--|
     HMM T:                                 16.458    16.458   0.2% |
   diagonalize:                             25.197    25.197   0.3% |
   rotate_psi:                             301.623   301.623   3.2% ||
  calc. matrices:                         2905.156  1326.268  13.9% |-----|
   Apply H:                               1578.888  1549.482  16.2% |-----|
    HMM T:                                  29.407    29.407   0.3% |
  diagonalize:                             778.888   778.888   8.2% |--|
  rotate_psi:                              530.455   530.455   5.6% |-|
 Density:                                  766.171     0.007   0.0% |
  Atomic density matrices:                   1.631     1.631   0.0% |
  Mix:                                     296.652   296.652   3.1% ||
  Multipole moments:                         0.114     0.114   0.0% |
  Pseudo density:                          467.767   467.760   4.9% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              402.029     2.262   0.0% |
  Atomic:                                   53.444    30.382   0.3% |
   XC Correction:                           23.062    23.062   0.2% |
  Calculate atomic Hamiltonians:           239.154   239.154   2.5% ||
  Communicate:                               0.531     0.531   0.0% |
  Poisson:                                   1.176     1.176   0.0% |
  XC 3D grid:                              105.461   105.461   1.1% |
 Orthonormalize:                            27.620     0.003   0.0% |
  calc_s_matrix:                             4.922     4.922   0.1% |
  inverse-cholesky:                          0.540     0.540   0.0% |
  projections:                              15.013    15.013   0.2% |
  rotate_psi_s:                              7.143     7.143   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      50.193    50.193   0.5% |
-------------------------------------------------------------------
Total:                                              9540.156 100.0%

Memory usage: 1.34 GiB
Date: Fri Mar 24 04:42:13 2023
