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

User:   lacmarco@node027.cluster
Date:   Fri Mar 24 14:44:16 2023
Arch:   x86_64
Pid:    70262
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: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.84 MiB
  Calculator: 693.77 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: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 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: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Au        
                   Au             Pd              
             Pd     Au      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Au             Pd          
                PPd            PAu                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                APd    Pd       Pd                
          Au                                      
                          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 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 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 Au    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 14:47:42  -178.497944
iter:   2 14:48:53  -166.918517  -1.28  -1.20
iter:   3 14:49:56  -162.215239  -1.59  -1.27
iter:   4 14:51:00  -203.537022  -0.75  -1.30
iter:   5 14:52:04  -152.660032  -0.84  -1.25
iter:   6 14:53:08  -143.104142  -1.71  -1.73
iter:   7 14:54:11  -140.577861  -2.28  -1.79
iter:   8 14:55:15  -139.709194  -1.91  -1.87
iter:   9 14:56:19  -138.249999  -2.59  -1.92
iter:  10 14:57:22  -138.060571  -2.69  -2.03
iter:  11 14:58:26  -138.286454c -2.82  -2.12
iter:  12 14:59:29  -137.948852c -3.09  -2.16
iter:  13 15:00:30  -137.824630  -3.13  -2.21
iter:  14 15:01:32  -137.611108c -3.05  -2.30
iter:  15 15:02:34  -137.565939c -3.38  -2.49
iter:  16 15:03:35  -137.554883c -3.81  -2.60
iter:  17 15:04:41  -137.533042c -3.91  -2.69
iter:  18 15:05:42  -137.532649c -3.82  -2.86
iter:  19 15:06:42  -137.526134c -4.36  -2.97
iter:  20 15:07:43  -137.525700c -4.89  -3.12
iter:  21 15:08:44  -137.523560c -4.98  -3.17
iter:  22 15:09:46  -137.525098c -5.09  -3.30
iter:  23 15:10:42  -137.524859c -5.22  -3.33
iter:  24 15:11:39  -137.523064c -5.54  -3.38
iter:  25 15:12:39  -137.521875c -5.37  -3.56
iter:  26 15:13:42  -137.522023c -5.97  -3.70
iter:  27 15:14:43  -137.521621c -6.25  -3.85
iter:  28 15:15:46  -137.521658c -6.65  -4.01c
iter:  29 15:16:48  -137.521650c -6.62  -4.06c
iter:  30 15:17:52  -137.521555c -6.78  -3.95
iter:  31 15:18:57  -137.521550c -6.70  -4.16c
iter:  32 15:20:00  -137.521754c -7.02  -4.23c
iter:  33 15:21:04  -137.521690c -7.00  -4.26c
iter:  34 15:22:08  -137.521777c -7.42c -4.39c

Converged after 34 iterations.

Dipole moment: (-156.706575, 0.293909, -0.034320) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -227.597755
Potential:      +25.236053
External:        +0.000000
XC:             +69.601083
Entropy (-ST):   -2.606614
Local:           -3.457851
--------------------------
Free energy:   -138.825084
Extrapolated:  -137.521777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38094    1.52649
  0   358     -0.35048    1.40781
  0   359     -0.33168    1.32654
  0   360     -0.29816    1.16973

  1   357     -0.31608    1.25522
  1   358     -0.28873    1.12361
  1   359     -0.27849    1.07287
  1   360     -0.25401    0.95066


Fermi level: -0.26389

No gap

Forces in eV/Ang:
  0 Pd    0.07851   -0.07076    0.48859
  1 Pd   -0.12182   -0.13309    0.27425
  2 Au    0.37361   -0.05189   -0.52542
  3 Au    0.12147   -0.36456   -0.52966
  4 Pd   -0.05744    0.01919   -0.24094
  5 Pd    0.18326   -0.15024   -0.15971
  6 Au   -0.51269   -0.08763   -0.17322
  7 Pd   -0.18918   -0.08451   -0.05908
  8 Pd    0.39020   -0.33403    0.37460
  9 Pd    0.03489   -0.29732    0.24354
 10 Pd   -0.02419   -0.02987    0.08670
 11 Pd    0.00972    0.00544    0.10408
 12 Pd   -0.11456   -0.15216   -0.09917
 13 Pd   -0.08383    0.17588   -0.49835
 14 Pd    0.03797   -0.13093    0.04082
 15 Pd   -0.06372   -0.22274   -0.15434
 16 Pd   -0.21158   -0.01434   -0.22169
 17 Pd    0.25154   -0.08127   -0.19324
 18 Au    0.31598    0.04038    0.53677
 19 Pd    0.15397    0.03222    0.31861
 20 Pd    0.18014   -0.03180   -0.12857
 21 Pd   -0.22872   -0.10171   -0.12707
 22 Pd   -0.21775    0.03716   -0.32591
 23 Au   -0.09056   -0.02504    0.19019
 24 Pd   -0.09715    0.07415    0.08980
 25 Pd    0.10159    0.14802    0.28072
 26 Pd   -0.10788   -0.07136    0.12879
 27 Pd    0.06759    0.13256    0.12011
 28 Pd   -0.03207    0.05432   -0.23957
 29 Pd   -0.29839    0.24156   -0.35851
 30 Pd    0.03873    0.20728   -0.09099
 31 Au   -0.01993    0.51091   -0.17326
 32 Pd    0.10538    0.01820   -0.12261
 33 Pd    0.22958   -0.04528    0.09353
 34 Pd   -0.14067    0.27651    0.12627
 35 Pd   -0.18936    0.02488    0.03245
 36 Pd   -0.07016    0.19228   -0.16834
 37 Au    0.00532   -0.00927    0.38455
 38 Au    0.22607    0.00043   -0.38809
 39 Pd    0.21508    0.09063   -0.13891
 40 Pd    0.16264    0.03640    0.21473
 41 Pd   -0.11112   -0.01567    0.01757
 42 Pd   -0.17459   -0.05238    0.33037
 43 Au   -0.33033    0.05719    0.69699
 44 Au   -0.18125    0.02089    0.59302
 45 Pd    0.35010   -0.01089    0.14374
 46 Pd    0.14967    0.12468   -0.34910
 47 Pd   -0.11552    0.04959   -0.51184

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288737   -0.007076   10.048859    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063890    2.185336   10.027425    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.625467    4.025660   10.766845    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.805067    1.795748   10.766421    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275142    3.666327   11.614680    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.504025    1.450739   11.622802    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.922396    3.289205   12.440838    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159561    1.090871   12.452251    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.729534    2.898124   13.315007    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898816    0.703149   13.301900    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380873    2.562099   14.105603    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589078    0.366985   14.107341    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064616    2.183429   14.906403    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272503    0.017588   14.866485    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796717    1.819112   15.739788    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581734    4.008575   15.720272    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.464542    1.464330   16.532924    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306040    3.656281   16.535769    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.210077    1.103361   17.428156    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989062    3.301190   17.406340    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913341    0.729701   18.181009    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667641    2.921356   18.181159    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566332    0.370157   18.980662    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.374236    2.562582   19.032272    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861543    4.404705   10.008980    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676603    6.610737   10.028072    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167691    8.421004   10.832265    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390052    6.242750   10.831397    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868052    8.067130   11.614816    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046233    5.887209   11.602923    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.567910    7.715985   12.449061    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.766858    5.547703   12.440834    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291424    7.330636   13.265285    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508658    5.125643   13.286899    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959598    6.990026   14.109560    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159543    4.766219   14.100178    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.659428    6.615163   14.899486    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871790    4.396363   14.954775    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.405900    6.229537   15.696898    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.199987    8.437202   15.721816    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092336    5.866693   16.576566    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.860147    8.060131   16.556850    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.751392    5.491375   17.407516    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.531004    7.700976   17.444179    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.467574    5.132261   18.253168    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.315896    7.327728   18.208240    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.193446    4.776199   18.978343    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.962113    6.967335   18.962069    ( 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 15:23:43  -143.552277  -1.32
iter:   2 15:24:47  -143.119342  -1.77  -1.89
iter:   3 15:25:52  -144.955672  -1.96  -1.92
iter:   4 15:26:55  -138.431357  -2.52  -1.84
iter:   5 15:28:00  -138.227458  -2.82  -2.37
iter:   6 15:29:04  -138.042785  -3.30  -2.39
iter:   7 15:30:08  -137.994794c -3.61  -2.54
iter:   8 15:31:12  -137.928203c -3.34  -2.61
iter:   9 15:32:11  -137.909604c -3.98  -2.83
iter:  10 15:33:04  -137.904727c -4.52  -2.95
iter:  11 15:33:57  -137.901469c -4.31  -3.04
iter:  12 15:34:50  -137.902263c -4.60  -3.17
iter:  13 15:35:44  -137.902858c -5.14  -3.31
iter:  14 15:36:37  -137.901225c -5.05  -3.33
iter:  15 15:37:30  -137.900411c -5.17  -3.51
iter:  16 15:38:23  -137.899962c -5.34  -3.64
iter:  17 15:39:23  -137.900247c -5.66  -3.65
iter:  18 15:40:36  -137.899429c -6.07  -3.66
iter:  19 15:41:50  -137.899240c -6.18  -3.82
iter:  20 15:43:04  -137.899086c -6.32  -3.92
iter:  21 15:44:18  -137.899018c -6.40  -4.00
iter:  22 15:45:31  -137.898995c -6.86  -4.04c
iter:  23 15:46:44  -137.899181c -6.75  -4.12c
iter:  24 15:47:56  -137.899087c -6.77  -4.09c
iter:  25 15:48:59  -137.899193c -6.91  -4.21c
iter:  26 15:50:01  -137.899211c -7.15  -4.41c
iter:  27 15:51:04  -137.899215c -7.44c -4.48c

Converged after 27 iterations.

Dipole moment: (-163.153830, -0.696597, -0.037732) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -238.335994
Potential:      +34.569916
External:        +0.000000
XC:             +70.648465
Entropy (-ST):   -2.602207
Local:           -3.480499
--------------------------
Free energy:   -139.200319
Extrapolated:  -137.899215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38797    1.52225
  0   358     -0.35803    1.40506
  0   359     -0.33995    1.32685
  0   360     -0.30368    1.15667

  1   357     -0.32311    1.24970
  1   358     -0.29703    1.12407
  1   359     -0.28582    1.06855
  1   360     -0.26378    0.95846


Fermi level: -0.27209

No gap

Forces in eV/Ang:
  0 Pd    0.05516   -0.04347    0.17365
  1 Pd   -0.06208   -0.12823    0.08788
  2 Au    0.00221   -0.09674   -0.16066
  3 Au    0.08500    0.00537   -0.13289
  4 Pd   -0.12361    0.03327   -0.16899
  5 Pd   -0.04268    0.03531   -0.12694
  6 Au    0.18811    0.07317    0.08978
  7 Pd   -0.02580    0.01667    0.03790
  8 Pd   -0.07876   -0.00697   -0.20554
  9 Pd    0.03686    0.09308   -0.08157
 10 Pd    0.06742    0.00961   -0.03616
 11 Pd   -0.00841   -0.07452   -0.04367
 12 Pd    0.00345   -0.06356    0.01166
 13 Pd   -0.00213   -0.01080    0.11957
 14 Pd   -0.09885   -0.03053   -0.00804
 15 Pd    0.07527    0.12476    0.13571
 16 Pd    0.14394   -0.03997   -0.00721
 17 Pd    0.01694   -0.05755    0.04871
 18 Au    0.01159   -0.08537    0.22148
 19 Pd    0.05797   -0.04721    0.20049
 20 Pd    0.06706    0.02239   -0.03384
 21 Pd   -0.03964    0.00807   -0.04543
 22 Pd   -0.17546    0.11729   -0.10825
 23 Au   -0.09600    0.01327   -0.02715
 24 Pd    0.01690   -0.01825    0.17765
 25 Pd    0.11048    0.08134    0.09029
 26 Pd   -0.00178    0.03304    0.05127
 27 Pd   -0.01665    0.00688    0.04321
 28 Pd   -0.07163    0.11803   -0.14631
 29 Pd   -0.07218    0.06375   -0.16621
 30 Pd   -0.00127    0.02431    0.05435
 31 Au   -0.08032   -0.19348    0.08568
 32 Pd    0.03340    0.03517   -0.06196
 33 Pd   -0.09048   -0.06990   -0.13438
 34 Pd   -0.02298   -0.08168   -0.00205
 35 Pd    0.15155   -0.01563   -0.07780
 36 Pd    0.05431    0.07009    0.08760
 37 Au   -0.04265   -0.01074   -0.14802
 38 Au   -0.15108    0.15481    0.26982
 39 Pd   -0.10521    0.03795    0.04612
 40 Pd    0.01151   -0.01586   -0.06979
 41 Pd    0.05072   -0.07109   -0.10846
 42 Pd    0.07347   -0.02995    0.20749
 43 Au    0.15155   -0.06275    0.19856
 44 Au   -0.05037    0.04345    0.12159
 45 Pd   -0.01668   -0.02712   -0.05546
 46 Pd    0.02752    0.00821   -0.20002
 47 Pd   -0.01280    0.05208   -0.16390

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296127   -0.013074   10.076865    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.054915    2.169124   10.042128    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.633033    4.014382   10.739494    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.816466    1.789163   10.741932    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260906    3.670233   11.592029    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.503095    1.451536   11.606205    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.932285    3.295245   12.446961    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153113    1.090981   12.455112    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728838    2.890829   13.300559    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903411    0.707187   13.298029    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387549    2.562532   14.103469    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588377    0.359188   14.104751    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062733    2.173702   14.905693    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270632    0.019894   14.869386    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786979    1.813304   15.739737    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588467    4.017436   15.731637    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.475655    1.459810   16.527808    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312773    3.648582   16.537142    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.217508    1.095099   17.462181    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998232    3.296815   17.433857    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923988    0.731451   18.174897    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.658948    2.920216   18.173847    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.543449    0.383325   18.962785    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.362277    2.563498   19.033125    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861428    4.404225   10.029584    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690313    6.622269   10.043158    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.165386    8.423108   10.840230    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389612    6.246081   10.838337    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.859825    8.080714   11.594597    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.032722    5.898712   11.578258    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.568535    7.722631   12.453039    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.757949    5.537209   12.446520    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297034    7.334724   13.256307    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503567    5.117342   13.274482    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.954400    6.986790   14.111822    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171901    4.765050   14.092563    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663812    6.626370   14.905474    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.867371    4.395042   14.946623    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.394314    6.245964   15.717898    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.193049    8.443006   15.723981    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096748    5.865725   16.573379    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.863345    8.052284   16.545692    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.755757    5.487170   17.436006    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.540595    7.695443   17.478916    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.458675    5.137280   18.277702    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.320997    7.324637   18.205178    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.199302    4.779516   18.950279    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.958489    6.973832   18.934642    ( 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 15:52:39  -139.492802  -2.05
iter:   2 15:53:43  -142.824513  -2.05  -2.18
iter:   3 15:54:48  -139.670495  -2.39  -1.98
iter:   4 15:55:52  -138.097112  -3.13  -2.19
iter:   5 15:56:57  -138.027924  -3.61  -2.80
iter:   6 15:58:01  -138.015415c -4.20  -2.91
iter:   7 15:59:05  -138.008349c -4.54  -3.06
iter:   8 16:00:08  -138.005199c -4.43  -3.15
iter:   9 16:01:10  -138.005027c -4.87  -3.33
iter:  10 16:02:13  -138.005732c -5.34  -3.40
iter:  11 16:03:15  -138.004121c -5.33  -3.43
iter:  12 16:04:17  -138.003890c -5.28  -3.56
iter:  13 16:05:20  -138.003943c -5.86  -3.76
iter:  14 16:06:22  -138.003881c -6.06  -3.85
iter:  15 16:07:26  -138.003593c -5.87  -3.91
iter:  16 16:08:29  -138.004169c -6.22  -4.09c
iter:  17 16:09:32  -138.003528c -6.43  -3.87
iter:  18 16:10:35  -138.003481c -6.85  -4.23c
iter:  19 16:11:38  -138.003458c -7.05  -4.33c
iter:  20 16:12:41  -138.003433c -7.14  -4.40c
iter:  21 16:13:44  -138.003416c -7.30  -4.47c
iter:  22 16:14:44  -138.003480c -7.39  -4.58c
iter:  23 16:15:35  -138.003414c -7.59c -4.49c

Converged after 23 iterations.

Dipole moment: (-162.440906, -0.441330, -0.038965) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.423703
Potential:      +36.241671
External:        +0.000000
XC:             +70.909153
Entropy (-ST):   -2.588579
Local:           -3.436246
--------------------------
Free energy:   -139.297703
Extrapolated:  -138.003414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39282    1.51806
  0   358     -0.36175    1.39553
  0   359     -0.34552    1.32493
  0   360     -0.30746    1.14585

  1   357     -0.32921    1.25021
  1   358     -0.30275    1.12272
  1   359     -0.29220    1.07045
  1   360     -0.26953    0.95723


Fermi level: -0.27809

No gap

Forces in eV/Ang:
  0 Pd    0.03150   -0.02316    0.04880
  1 Pd   -0.01602   -0.06542    0.08291
  2 Au   -0.06243   -0.01201   -0.12793
  3 Au   -0.00766    0.05486   -0.11208
  4 Pd    0.02584   -0.00249   -0.08312
  5 Pd   -0.02970    0.02260   -0.07429
  6 Au    0.03080   -0.02458   -0.00491
  7 Pd    0.01870    0.08700    0.09393
  8 Pd   -0.01216   -0.00094   -0.10385
  9 Pd    0.02136    0.06769   -0.07560
 10 Pd    0.00288    0.02987   -0.05665
 11 Pd   -0.01347   -0.00553   -0.06788
 12 Pd    0.00858   -0.01546    0.06643
 13 Pd    0.01222   -0.01533    0.13562
 14 Pd    0.00537    0.03375   -0.04597
 15 Pd    0.01400    0.06286    0.04166
 16 Pd    0.08390   -0.03939   -0.00581
 17 Pd    0.01270   -0.01261    0.01015
 18 Au   -0.01314   -0.01506    0.14018
 19 Pd    0.01921   -0.02355    0.05623
 20 Pd   -0.01204    0.00068   -0.02054
 21 Pd    0.02425    0.03084   -0.02776
 22 Pd   -0.09117    0.07048   -0.07048
 23 Au   -0.08139    0.02849   -0.04407
 24 Pd    0.01700   -0.02124    0.09299
 25 Pd    0.06067    0.02428    0.09588
 26 Pd    0.02493    0.05863    0.00170
 27 Pd   -0.04163   -0.02684    0.00402
 28 Pd   -0.00082   -0.02555   -0.05406
 29 Pd    0.01082   -0.00316   -0.08828
 30 Pd   -0.06816   -0.05027    0.11504
 31 Au   -0.00322   -0.00510    0.04347
 32 Pd   -0.03008   -0.01993    0.08003
 33 Pd   -0.03533   -0.00627   -0.00112
 34 Pd   -0.00602   -0.04143   -0.07410
 35 Pd   -0.03760    0.04536   -0.03474
 36 Pd    0.02253   -0.02327    0.06842
 37 Au    0.06426   -0.02504    0.06225
 38 Au   -0.02685   -0.01086    0.04701
 39 Pd   -0.06985   -0.00806    0.02164
 40 Pd    0.00051   -0.04790   -0.15953
 41 Pd    0.08639   -0.03653   -0.09949
 42 Pd    0.02497   -0.02701    0.07670
 43 Au    0.03652    0.01684    0.14850
 44 Au    0.00677   -0.02413    0.10929
 45 Pd   -0.01416   -0.01200   -0.00274
 46 Pd   -0.00536   -0.01029   -0.09029
 47 Pd    0.01327    0.04525   -0.05565

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305709   -0.020541   10.103907    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.046571    2.149131   10.065756    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.630819    4.006325   10.699611    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.822182    1.790740   10.705966    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257432    3.671965   11.564824    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.499873    1.453912   11.584299    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.936453    3.293287   12.447269    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150864    1.104126   12.471009    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.730845    2.883399   13.280846    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909500    0.716800   13.286628    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391030    2.567230   14.094245    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585967    0.354521   14.093684    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061924    2.164742   14.914957    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270756    0.020501   14.887173    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783472    1.814441   15.732752    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593332    4.029467   15.742239    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492312    1.451077   16.521905    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320910    3.641863   16.537320    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.222536    1.089053   17.507448    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007541    3.291222   17.459979    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.929275    0.732071   18.167157    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.656054    2.923504   18.164372    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.515088    0.401577   18.939027    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.342273    2.568266   19.028541    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863040    4.401384   10.055704    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.707962    6.633491   10.069137    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167078    8.432806   10.845846    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383432    6.244857   10.843727    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855291    8.083879   11.573287    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.024522    5.906530   11.547932    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558282    7.720088   12.472536    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.752826    5.536867   12.454412    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296110    7.333724   13.263436    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497902    5.111747   13.269226    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.949317    6.981573   14.102383    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169828    4.772062   14.083574    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668825    6.630257   14.917590    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.875614    4.390254   14.956894    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.386782    6.252300   15.731522    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180750    8.445563   15.727001    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.100798    5.857929   16.548465    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.877617    8.042361   16.524357    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.760001    5.480169   17.466037    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.547553    7.696067   17.527645    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.453385    5.136089   18.313941    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.325091    7.321062   18.204818    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.202973    4.780866   18.918059    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.957568    6.984871   18.906523    ( 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 16:16:55  -139.045636  -1.99
iter:   2 16:17:49  -143.088068  -2.12  -2.24
iter:   3 16:18:43  -138.953150  -2.50  -1.96
iter:   4 16:19:36  -138.130284  -3.23  -2.33
iter:   5 16:20:30  -138.086412  -3.71  -2.84
iter:   6 16:21:23  -138.075703c -4.04  -2.95
iter:   7 16:22:17  -138.070905c -4.48  -3.10
iter:   8 16:23:11  -138.069676c -4.53  -3.18
iter:   9 16:24:04  -138.070216c -4.94  -3.33
iter:  10 16:25:12  -138.070422c -5.11  -3.37
iter:  11 16:26:24  -138.067614c -5.10  -3.42
iter:  12 16:27:36  -138.067493c -5.42  -3.66
iter:  13 16:28:50  -138.067472c -5.90  -3.76
iter:  14 16:30:03  -138.067395c -5.95  -3.85
iter:  15 16:31:15  -138.067216c -5.87  -3.91
iter:  16 16:32:28  -138.067542c -6.31  -4.12c
iter:  17 16:33:40  -138.067182c -6.60  -3.95
iter:  18 16:34:44  -138.067153c -6.90  -4.22c
iter:  19 16:35:49  -138.067154c -6.84  -4.29c
iter:  20 16:36:52  -138.067139c -7.08  -4.40c
iter:  21 16:37:56  -138.067145c -7.31  -4.46c
iter:  22 16:38:59  -138.067204c -7.45c -4.57c

Converged after 22 iterations.

Dipole moment: (-161.208420, -0.074517, -0.036513) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.012521
Potential:      +36.597286
External:        +0.000000
XC:             +71.055678
Entropy (-ST):   -2.569563
Local:           -3.422865
--------------------------
Free energy:   -139.351985
Extrapolated:  -138.067204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39861    1.50340
  0   358     -0.36834    1.38205
  0   359     -0.35383    1.31845
  0   360     -0.31396    1.12983

  1   357     -0.33730    1.24234
  1   358     -0.31028    1.11169
  1   359     -0.29956    1.05850
  1   360     -0.27854    0.95350


Fermi level: -0.28784

No gap

Forces in eV/Ang:
  0 Pd   -0.00078   -0.00367   -0.00804
  1 Pd    0.01839    0.01263   -0.02609
  2 Au   -0.02491    0.04046   -0.02713
  3 Au   -0.02559    0.02103   -0.05828
  4 Pd    0.03104    0.01166   -0.00317
  5 Pd   -0.00698    0.00114   -0.02511
  6 Au   -0.02480    0.01891    0.07715
  7 Pd   -0.01723   -0.01611    0.11435
  8 Pd    0.01059    0.06038   -0.04233
  9 Pd   -0.00771   -0.00062   -0.03061
 10 Pd   -0.04260    0.02342   -0.01813
 11 Pd    0.00737    0.04281   -0.04964
 12 Pd    0.01546    0.06892    0.07256
 13 Pd   -0.01074   -0.00594    0.09263
 14 Pd    0.09107    0.00288   -0.05176
 15 Pd    0.03257   -0.02583   -0.02685
 16 Pd    0.01080    0.01187   -0.03698
 17 Pd   -0.02436   -0.00881   -0.04031
 18 Au   -0.03925    0.05253    0.05058
 19 Pd   -0.02775   -0.01292   -0.06007
 20 Pd   -0.07099   -0.00794   -0.04264
 21 Pd    0.04630    0.03357   -0.01423
 22 Pd    0.01553    0.01529    0.00118
 23 Au   -0.02857    0.00632   -0.02277
 24 Pd    0.00211    0.00393   -0.04279
 25 Pd   -0.01181   -0.02916    0.01386
 26 Pd    0.02245    0.00315    0.01031
 27 Pd   -0.00871   -0.03648    0.01459
 28 Pd    0.01516   -0.03789   -0.00049
 29 Pd    0.03779   -0.03851    0.00889
 30 Pd    0.00383    0.00711    0.11296
 31 Au    0.01715    0.00052    0.05816
 32 Pd   -0.05650    0.01383    0.04489
 33 Pd   -0.02933   -0.00116    0.01772
 34 Pd    0.01119    0.01024   -0.09847
 35 Pd   -0.04015   -0.02256   -0.04990
 36 Pd    0.00330   -0.06653    0.06068
 37 Au    0.05203   -0.03433    0.02611
 38 Au   -0.00214   -0.09857    0.01492
 39 Pd    0.03361   -0.02253   -0.00655
 40 Pd   -0.00029   -0.00367   -0.10431
 41 Pd    0.02747    0.01219   -0.06790
 42 Pd    0.00619    0.01945   -0.01825
 43 Au   -0.01644   -0.00699    0.06591
 44 Au    0.02507    0.01634    0.03342
 45 Pd   -0.01954   -0.03034    0.01243
 46 Pd   -0.01552   -0.00342    0.01760
 47 Pd    0.01351    0.00545   -0.00500

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308665   -0.023398   10.112653    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.045742    2.144168   10.069557    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.628538    4.007855   10.684185    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.822003    1.792580   10.687994    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258259    3.674333   11.555518    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.498234    1.454654   11.574333    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.935870    3.296151   12.457647    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147330    1.104788   12.488437    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732386    2.888114   13.269531    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910490    0.719278   13.280049    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387617    2.571060   14.089890    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586273    0.357551   14.085080    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063346    2.169791   14.925458    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269190    0.020254   14.902380    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792263    1.814104   15.725101    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599300    4.030127   15.742884    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498671    1.450080   16.515472    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320611    3.638263   16.532707    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.219929    1.092912   17.527827    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007454    3.287862   17.462181    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923395    0.731510   18.159516    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.659729    2.928041   18.159637    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.507781    0.409101   18.931688    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.332991    2.570117   19.025003    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863602    4.401219   10.058920    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.712169    6.633984   10.078296    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169772    8.435435   10.849450    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381086    6.240719   10.847644    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.854935    8.082059   11.565852    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.025366    5.905211   11.539161    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.556823    7.721483   12.490683    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.752486    5.535169   12.463916    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289968    7.335845   13.268862    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492417    5.109196   13.268366    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.948859    6.981254   14.088955    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166526    4.770526   14.074558    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670910    6.624728   14.928279    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.882836    4.384948   14.960762    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383192    6.244214   15.739357    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181285    8.444250   15.727155    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.102247    5.855794   16.530414    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884267    8.040642   16.510172    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.762289    5.480483   17.474222    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.548473    7.694465   17.550662    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.453984    5.138624   18.328960    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.324315    7.316198   18.205757    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.202732    4.781234   18.909432    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.958457    6.988728   18.896080    ( 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 16:40:33  -138.373105  -2.61
iter:   2 16:41:37  -142.221177  -2.56  -2.53
iter:   3 16:42:42  -138.142075  -2.95  -1.97
iter:   4 16:43:46  -138.098963  -3.81  -2.89
iter:   5 16:44:51  -138.094834c -4.62  -3.17
iter:   6 16:45:54  -138.091283c -4.79  -3.24
iter:   7 16:46:58  -138.089901c -4.94  -3.37
iter:   8 16:48:02  -138.089533c -5.10  -3.51
iter:   9 16:49:07  -138.089510c -5.59  -3.65
iter:  10 16:50:11  -138.089776c -5.72  -3.67
iter:  11 16:51:16  -138.088754c -5.74  -3.69
iter:  12 16:52:21  -138.088689c -6.17  -3.96
iter:  13 16:53:27  -138.088682c -6.48  -4.01c
iter:  14 16:54:32  -138.088574c -6.58  -4.10c
iter:  15 16:55:38  -138.088509c -6.50  -4.25c
iter:  16 16:56:43  -138.088589c -6.90  -4.31c
iter:  17 16:57:49  -138.088483c -7.19  -4.29c
iter:  18 16:58:54  -138.088478c -7.42c -4.59c

Converged after 18 iterations.

Dipole moment: (-161.065204, 0.077165, -0.035728) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.758525
Potential:      +37.190383
External:        +0.000000
XC:             +71.174237
Entropy (-ST):   -2.562541
Local:           -3.413303
--------------------------
Free energy:   -139.369748
Extrapolated:  -138.088478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40284    1.49971
  0   358     -0.37241    1.37719
  0   359     -0.35808    1.31417
  0   360     -0.31903    1.12919

  1   357     -0.34072    1.23393
  1   358     -0.31429    1.10582
  1   359     -0.30286    1.04900
  1   360     -0.28318    0.95068


Fermi level: -0.29305

No gap

Forces in eV/Ang:
  0 Pd   -0.00456   -0.00586   -0.00017
  1 Pd    0.01910    0.02610    0.00396
  2 Au   -0.00431    0.02703    0.01082
  3 Au   -0.02289    0.00729   -0.01015
  4 Pd    0.01549   -0.01328    0.01375
  5 Pd   -0.00055    0.00505   -0.01528
  6 Au   -0.02538   -0.02322   -0.01008
  7 Pd   -0.00598   -0.00151    0.04880
  8 Pd    0.00909    0.03007   -0.04640
  9 Pd   -0.00731    0.00797   -0.00716
 10 Pd   -0.02836   -0.00013   -0.01561
 11 Pd    0.00838    0.03517   -0.03025
 12 Pd    0.01270    0.01572    0.06542
 13 Pd    0.00607   -0.00454    0.10282
 14 Pd    0.07287   -0.01381   -0.03376
 15 Pd    0.01815   -0.04634   -0.01088
 16 Pd   -0.01331    0.00218   -0.01092
 17 Pd   -0.02472    0.00634   -0.01128
 18 Au   -0.03728    0.01963   -0.00162
 19 Pd   -0.01419    0.01099   -0.06824
 20 Pd   -0.02259   -0.01133   -0.04060
 21 Pd    0.00585    0.01813   -0.02500
 22 Pd    0.00706   -0.00882    0.00695
 23 Au   -0.00423    0.01492    0.00036
 24 Pd   -0.00591    0.00732   -0.02977
 25 Pd   -0.02293   -0.02282    0.01196
 26 Pd   -0.00082   -0.01791    0.01203
 27 Pd    0.00584   -0.00444    0.02007
 28 Pd    0.02693   -0.01895    0.00009
 29 Pd    0.02255   -0.02340    0.02520
 30 Pd    0.00491    0.00002    0.03851
 31 Au    0.03023    0.01483   -0.00813
 32 Pd   -0.03169   -0.01055    0.03610
 33 Pd   -0.00332    0.00705    0.00865
 34 Pd    0.00362    0.01317   -0.05982
 35 Pd   -0.03985    0.00396   -0.02337
 36 Pd   -0.00329   -0.03576    0.05248
 37 Au    0.02826   -0.00401    0.03558
 38 Au    0.01776   -0.05668   -0.00546
 39 Pd    0.02064   -0.00330   -0.01333
 40 Pd    0.00558    0.00495   -0.03597
 41 Pd    0.00582    0.02575   -0.01751
 42 Pd   -0.00886    0.01626   -0.03792
 43 Au   -0.03306    0.01456    0.01877
 44 Au    0.01850    0.00513    0.01072
 45 Pd    0.00345   -0.01409    0.00944
 46 Pd   -0.00204    0.00065    0.01626
 47 Pd    0.00136   -0.00046   -0.01192

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309977   -0.026148   10.118825    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.047473    2.144380   10.073474    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.627066    4.011271   10.677157    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.819507    1.794458   10.677168    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259381    3.673470   11.551451    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496964    1.456230   11.566049    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.933964    3.294197   12.460682    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144712    1.105423   12.503369    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.733539    2.894218   13.254907    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910322    0.722875   13.275246    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382800    2.572634   14.085099    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587552    0.363210   14.076295    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065894    2.172946   14.940145    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269602    0.019345   14.926341    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805766    1.811381   15.716651    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605401    4.024771   15.743382    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501042    1.449285   16.511156    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317029    3.637088   16.529875    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.213349    1.096154   17.539001    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006195    3.287712   17.455325    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918757    0.729774   18.149580    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.661308    2.932745   18.153029    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.503196    0.412364   18.928060    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.327202    2.573504   19.023378    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863087    4.402037   10.058337    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.711903    6.631881   10.085466    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170583    8.434169   10.853500    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380816    6.238641   10.852998    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858127    8.079953   11.560700    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.028080    5.902066   11.537046    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.556753    7.722215   12.504518    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.756092    5.534643   12.467181    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283115    7.335269   13.276043    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488700    5.108387   13.267625    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.948801    6.982124   14.074292    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160714    4.770695   14.066383    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671935    6.618064   14.941967    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.889661    4.382172   14.966438    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.382726    6.234389   15.744951    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.183111    8.443843   15.725704    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.103962    5.855399   16.516663    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888611    8.042995   16.500355    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.762675    5.482605   17.474573    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.545504    7.695526   17.565916    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.456351    5.140835   18.338742    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.324599    7.311772   18.206930    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.202815    4.781636   18.905425    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.958773    6.991023   18.887442    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:00:31  -138.219132  -2.65
iter:   2 17:01:36  -138.386574  -3.16  -2.72
iter:   3 17:02:42  -138.386795c -3.43  -2.52
iter:   4 17:03:48  -138.108967c -3.94  -2.51
iter:   5 17:04:53  -138.101932c -4.74  -3.15
iter:   6 17:05:55  -138.100173c -4.97  -3.30
iter:   7 17:06:58  -138.099444c -5.05  -3.42
iter:   8 17:07:58  -138.099349c -5.21  -3.60
iter:   9 17:08:48  -138.099169c -5.68  -3.75
iter:  10 17:09:39  -138.100411c -5.80  -3.80
iter:  11 17:10:29  -138.098844c -5.90  -3.63
iter:  12 17:11:19  -138.098724c -5.98  -3.96
iter:  13 17:12:10  -138.098644c -6.48  -4.13c
iter:  14 17:13:00  -138.098569c -6.60  -4.24c
iter:  15 17:13:51  -138.098506c -6.62  -4.37c
iter:  16 17:14:42  -138.098567c -7.03  -4.49c
iter:  17 17:15:32  -138.098504c -7.32  -4.39c
iter:  18 17:16:38  -138.098526c -7.51c -4.56c

Converged after 18 iterations.

Dipole moment: (-161.175852, 0.327278, -0.034797) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.560771
Potential:      +37.013534
External:        +0.000000
XC:             +71.138486
Entropy (-ST):   -2.558664
Local:           -3.410443
--------------------------
Free energy:   -139.377857
Extrapolated:  -138.098526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40432    1.49854
  0   358     -0.37443    1.37814
  0   359     -0.35796    1.30545
  0   360     -0.32130    1.13147

  1   357     -0.34108    1.22712
  1   358     -0.31525    1.10164
  1   359     -0.30274    1.03943
  1   360     -0.28459    0.94871


Fermi level: -0.29485

No gap

Forces in eV/Ang:
  0 Pd    0.00072   -0.00160    0.03134
  1 Pd    0.00083    0.00844    0.01593
  2 Au    0.01474    0.00192    0.01491
  3 Au   -0.00336   -0.01749    0.01497
  4 Pd   -0.00194   -0.01910    0.01938
  5 Pd    0.01090   -0.00635   -0.00598
  6 Au   -0.01167   -0.00720    0.00076
  7 Pd   -0.00407   -0.01658    0.00662
  8 Pd   -0.00973    0.00374   -0.00670
  9 Pd   -0.00865   -0.00241    0.01257
 10 Pd    0.00745   -0.02643    0.00327
 11 Pd    0.02371   -0.00429   -0.00625
 12 Pd    0.00517   -0.00450   -0.00565
 13 Pd    0.00419   -0.01311    0.01525
 14 Pd    0.01492   -0.00368   -0.02461
 15 Pd   -0.00578   -0.03167   -0.02699
 16 Pd   -0.02826    0.00368    0.02227
 17 Pd   -0.00388    0.01198    0.00186
 18 Au   -0.00165   -0.01205   -0.00850
 19 Pd   -0.00137    0.00659   -0.04393
 20 Pd    0.00387    0.00661   -0.03530
 21 Pd   -0.02238   -0.00989   -0.01600
 22 Pd   -0.00506    0.00069    0.00277
 23 Au    0.00046    0.00500    0.01370
 24 Pd   -0.01129    0.00814   -0.01521
 25 Pd   -0.01202   -0.00175   -0.00148
 26 Pd   -0.01318   -0.01429    0.02447
 27 Pd    0.01160    0.01416    0.02173
 28 Pd    0.01264    0.01287    0.00140
 29 Pd    0.00743   -0.00947    0.02862
 30 Pd    0.01173    0.01220    0.00494
 31 Au    0.00294    0.00802   -0.00524
 32 Pd   -0.00539    0.00422    0.02004
 33 Pd    0.00949    0.01551    0.02181
 34 Pd    0.01141    0.01751   -0.00171
 35 Pd    0.00213   -0.01204    0.00871
 36 Pd   -0.00055    0.00945   -0.01164
 37 Au    0.00209    0.00117   -0.03476
 38 Au    0.01814    0.00216   -0.01143
 39 Pd    0.01194   -0.00798   -0.01693
 40 Pd   -0.00219    0.02007    0.01326
 41 Pd   -0.02039    0.01361    0.00218
 42 Pd   -0.00335    0.00814   -0.03154
 43 Au   -0.01158   -0.00294   -0.00259
 44 Au   -0.01362    0.01499   -0.01028
 45 Pd   -0.00071    0.02154   -0.01564
 46 Pd    0.02061   -0.00408   -0.00093
 47 Pd   -0.00542   -0.00396   -0.02432

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    26.340    26.340   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    127.323   127.323   1.4% ||
Hamiltonian:                                18.923     0.086   0.0% |
 Atomic:                                     4.092     3.029   0.0% |
  XC Correction:                             1.062     1.062   0.0% |
 Calculate atomic Hamiltonians:             10.185    10.185   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.043     0.043   0.0% |
 XC 3D grid:                                 4.513     4.513   0.0% |
LCAO initialization:                       119.587     0.329   0.0% |
 LCAO eigensolver:                           6.496     0.003   0.0% |
  Calculate projections:                     0.060     0.060   0.0% |
  DenseAtomicCorrection:                     0.047     0.047   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           0.517     0.517   0.0% |
  Potential matrix:                          5.780     5.780   0.1% |
  Sum over cells:                            0.075     0.075   0.0% |
 LCAO to grid:                             111.409   111.409   1.2% |
 Set positions (LCAO WFS):                   1.352     0.319   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.731     0.731   0.0% |
  ST tci:                                    0.239     0.239   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.602     0.602   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                8836.220   779.153   8.5% |--|
 Davidson:                                6937.633  1296.502  14.1% |-----|
  Apply H:                                 693.952   681.464   7.4% |--|
   HMM T:                                   12.488    12.488   0.1% |
  Subspace diag:                          1216.831     0.032   0.0% |
   calc_h_matrix:                          909.359   207.381   2.3% ||
    Apply H:                               701.978   688.257   7.5% |--|
     HMM T:                                 13.721    13.721   0.1% |
   diagonalize:                             21.943    21.943   0.2% |
   rotate_psi:                             285.496   285.496   3.1% ||
  calc. matrices:                         2618.748  1194.833  13.0% |----|
   Apply H:                               1423.915  1397.197  15.2% |-----|
    HMM T:                                  26.718    26.718   0.3% |
  diagonalize:                             585.246   585.246   6.4% |--|
  rotate_psi:                              526.354   526.354   5.7% |-|
 Density:                                  681.469     0.006   0.0% |
  Atomic density matrices:                   1.358     1.358   0.0% |
  Mix:                                     275.728   275.728   3.0% ||
  Multipole moments:                         0.097     0.097   0.0% |
  Pseudo density:                          404.280   404.273   4.4% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              413.217     1.808   0.0% |
  Atomic:                                   81.240    57.508   0.6% |
   XC Correction:                           23.732    23.732   0.3% |
  Calculate atomic Hamiltonians:           228.946   228.946   2.5% ||
  Communicate:                               0.191     0.191   0.0% |
  Poisson:                                   1.007     1.007   0.0% |
  XC 3D grid:                              100.024   100.024   1.1% |
 Orthonormalize:                            24.749     0.003   0.0% |
  calc_s_matrix:                             4.450     4.450   0.0% |
  inverse-cholesky:                          0.308     0.308   0.0% |
  projections:                              13.487    13.487   0.1% |
  rotate_psi_s:                              6.502     6.502   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      44.857    44.857   0.5% |
-------------------------------------------------------------------
Total:                                              9173.882 100.0%

Memory usage: 1.33 GiB
Date: Fri Mar 24 17:17:10 2023
