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

User:   lacmarco@node047.cluster
Date:   Wed Mar 22 21:29:07 2023
Arch:   x86_64
Pid:    76175
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: -10760468.648328

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: 226.25 MiB
  Calculator: 689.54 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: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 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: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PAu            APd                
          Au             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Au     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Au          
                APd    Pd       Pd                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 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 Au     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 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 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 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 Au    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 Au     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 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 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 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 21:32:58  -178.335214
iter:   2 21:34:00  -166.106177  -1.29  -1.20
iter:   3 21:34:57  -162.545854  -1.55  -1.27
iter:   4 21:35:55  -202.009815  -0.79  -1.30
iter:   5 21:36:53  -157.346876  -0.77  -1.25
iter:   6 21:38:03  -144.729347  -1.76  -1.70
iter:   7 21:39:20  -139.943045  -1.90  -1.79
iter:   8 21:40:37  -139.430537  -2.25  -1.84
iter:   9 21:41:54  -138.548107  -2.04  -1.93
iter:  10 21:43:12  -137.873006  -2.86  -2.05
iter:  11 21:44:30  -137.742870  -3.00  -2.12
iter:  12 21:45:49  -137.556608c -3.24  -2.23
iter:  13 21:47:08  -137.392823c -2.84  -2.35
iter:  14 21:48:26  -137.382684c -3.55  -2.63
iter:  15 21:49:45  -137.371969c -4.07  -2.73
iter:  16 21:51:04  -137.380134c -4.06  -2.83
iter:  17 21:52:22  -137.363139c -4.20  -2.79
iter:  18 21:53:41  -137.354281c -4.38  -2.90
iter:  19 21:55:00  -137.352271c -4.69  -3.00
iter:  20 21:56:18  -137.351979c -5.04  -3.04
iter:  21 21:57:37  -137.352452c -5.28  -3.08
iter:  22 21:58:55  -137.356176c -4.62  -3.15
iter:  23 22:00:13  -137.351519c -5.29  -3.19
iter:  24 22:01:32  -137.351254c -5.78  -3.40
iter:  25 22:02:50  -137.351827c -5.82  -3.53
iter:  26 22:04:08  -137.351102c -5.31  -3.51
iter:  27 22:05:27  -137.351060c -5.78  -3.99
iter:  28 22:06:44  -137.351039c -6.38  -4.20c
iter:  29 22:08:01  -137.351092c -6.86  -4.13c
iter:  30 22:09:18  -137.350940c -6.74  -4.22c
iter:  31 22:10:37  -137.351003c -7.05  -4.42c
iter:  32 22:11:54  -137.350963c -7.36  -4.38c
iter:  33 22:13:11  -137.350990c -7.80c -4.59c

Converged after 33 iterations.

Dipole moment: (-158.323520, -1.075142, 0.054110) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -227.682941
Potential:      +28.959659
External:        +0.000000
XC:             +65.872020
Entropy (-ST):   -2.552490
Local:           -3.223483
--------------------------
Free energy:   -138.627235
Extrapolated:  -137.350990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42295    1.54695
  0   355     -0.41121    1.50448
  0   356     -0.38133    1.38502
  0   357     -0.36044    1.29267

  1   354     -0.34910    1.23999
  1   355     -0.34380    1.21489
  1   356     -0.33029    1.14962
  1   357     -0.30540    1.02629


Fermi level: -0.30014

No gap

Forces in eV/Ang:
  0 Pd    0.02374   -0.03764    0.38993
  1 Au    0.01867   -0.03160   -0.01917
  2 Au    0.16717   -0.31447   -0.29156
  3 Pd    0.06367   -0.09413    0.14394
  4 Pd   -0.10664   -0.03591   -0.14315
  5 Pd    0.03128   -0.00182   -0.28680
  6 Pd    0.00527   -0.03514    0.14113
  7 Pd   -0.12098   -0.03278    0.11024
  8 Pd   -0.01909    0.11425   -0.02685
  9 Pd   -0.21076    0.11228   -0.21027
 10 Pd    0.19912    0.19740   -0.10013
 11 Au    0.22808   -0.04548   -0.32284
 12 Pd   -0.07954    0.09935   -0.33697
 13 Pd    0.21839   -0.18863   -0.29787
 14 Au   -0.38054    0.20871    0.08494
 15 Pd    0.00652    0.36796   -0.08634
 16 Au    0.12448    0.04578    0.35171
 17 Pd   -0.06693   -0.00426   -0.14245
 18 Au    0.23829   -0.09912    0.67173
 19 Pd    0.18550   -0.06968    0.31263
 20 Pd    0.09183   -0.11553    0.07848
 21 Pd   -0.01665    0.14519    0.08047
 22 Pd   -0.15367   -0.03357   -0.29326
 23 Pd   -0.11636    0.15035   -0.17778
 24 Pd    0.00447   -0.09998    0.22552
 25 Au   -0.00796    0.19770   -0.08316
 26 Pd   -0.05068   -0.01767    0.10689
 27 Pd    0.09923    0.11009    0.08876
 28 Pd   -0.03094    0.24709   -0.45419
 29 Au   -0.15655   -0.02331   -0.78676
 30 Pd    0.12827    0.09557   -0.00478
 31 Pd    0.00490   -0.04826    0.14182
 32 Pd   -0.25410    0.07017    0.10135
 33 Pd    0.10203    0.02129    0.27040
 34 Au    0.01721   -0.00444    0.05522
 35 Pd   -0.22340   -0.28647    0.09373
 36 Pd    0.25844   -0.20374    0.02083
 37 Pd    0.11287   -0.12119   -0.14784
 38 Pd   -0.25007    0.04924   -0.09571
 39 Pd   -0.22246    0.05855   -0.07348
 40 Au    0.09398   -0.00794    0.09580
 41 Pd    0.10486   -0.19416    0.43378
 42 Pd    0.27495   -0.02004    0.27552
 43 Pd    0.00093   -0.36348    0.29689
 44 Pd   -0.17573    0.03133   -0.15084
 45 Pd   -0.09224    0.10730   -0.00595
 46 Au   -0.13069   -0.08850    0.24900
 47 Pd    0.06281    0.18820   -0.27855

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283260   -0.003764   10.038993    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077939    2.195485    9.998083    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.604824    3.999403   10.790231    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799288    1.822792   10.833780    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270222    3.660817   11.624458    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488827    1.465581   11.610093    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.974193    3.294454   12.472273    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166381    1.096045   12.469184    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688604    2.942952   13.274861    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874252    0.744110   13.256519    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403205    2.584826   14.086920    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.610915    0.361893   14.064649    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068118    2.208580   14.882622    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302724   -0.018863   14.886532    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.754867    1.853076   15.744200    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588758    4.067645   15.727072    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.498147    1.470341   16.590264    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.274193    3.663982   16.540848    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.202308    1.089411   17.441653    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992215    3.290999   17.405743    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904511    0.721329   18.201714    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688848    2.946045   18.201913    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572740    0.363083   18.983927    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371657    2.580121   18.995475    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871705    4.387292   10.022552    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.665648    6.615705    9.991684    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173411    8.426372   10.830075    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393215    6.240503   10.828262    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868164    8.086407   11.593355    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.060417    5.860722   11.560098    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.576864    7.704814   12.457682    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769342    5.491786   12.472342    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.255476    7.335834   13.287682    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495903    5.132301   13.304586    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.975386    6.961932   14.102455    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.156139    4.735084   14.106306    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.692289    6.575561   14.918403    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882545    4.385171   14.901536    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.358286    6.234418   15.726136    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.156233    8.433994   15.728359    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.085470    5.862259   16.564673    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881744    8.042282   16.598471    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.796347    5.494608   17.402032    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564130    7.658909   17.404169    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468126    5.133304   18.178782    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271662    7.339547   18.193271    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.165410    4.754881   19.038153    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.979946    6.981196   18.985398    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:15:12  -140.490333  -1.52
iter:   2 22:16:28  -138.742017  -2.09  -2.03
iter:   3 22:17:35  -139.363074  -2.58  -2.24
iter:   4 22:18:46  -138.337217  -2.82  -2.11
iter:   5 22:19:58  -137.782995  -3.23  -2.28
iter:   6 22:21:09  -137.675934  -3.32  -2.60
iter:   7 22:22:19  -137.650572c -3.70  -2.78
iter:   8 22:23:31  -137.645134c -3.82  -2.89
iter:   9 22:24:42  -137.643351c -4.48  -3.00
iter:  10 22:25:54  -137.671058c -4.57  -3.06
iter:  11 22:27:05  -137.639173c -4.46  -2.89
iter:  12 22:28:16  -137.638633c -4.70  -3.25
iter:  13 22:29:27  -137.638827c -5.18  -3.38
iter:  14 22:30:40  -137.638160c -5.48  -3.42
iter:  15 22:31:53  -137.637760c -5.40  -3.54
iter:  16 22:33:05  -137.640952c -5.44  -3.69
iter:  17 22:34:18  -137.637327c -5.61  -3.40
iter:  18 22:35:30  -137.637092c -6.12  -3.88
iter:  19 22:36:43  -137.637052c -6.44  -3.95
iter:  20 22:38:05  -137.636941c -6.35  -4.00c
iter:  21 22:39:18  -137.636909c -6.40  -4.10c
iter:  22 22:40:30  -137.636942c -6.72  -4.20c
iter:  23 22:41:44  -137.636894c -6.96  -4.07c
iter:  24 22:42:57  -137.636871c -7.29  -4.27c
iter:  25 22:44:07  -137.636893c -7.27  -4.37c
iter:  26 22:45:19  -137.636904c -7.39  -4.41c
iter:  27 22:46:32  -137.636925c -7.57c -4.51c

Converged after 27 iterations.

Dipole moment: (-152.957169, -0.038565, 0.053676) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -238.106528
Potential:      +37.967131
External:        +0.000000
XC:             +66.971111
Entropy (-ST):   -2.548806
Local:           -3.194236
--------------------------
Free energy:   -138.911328
Extrapolated:  -137.636925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42895    1.54477
  0   355     -0.41450    1.49200
  0   356     -0.38330    1.36503
  0   357     -0.36487    1.28261

  1   354     -0.35640    1.24318
  1   355     -0.34940    1.21000
  1   356     -0.33424    1.13653
  1   357     -0.30853    1.00882


Fermi level: -0.30677

No gap

Forces in eV/Ang:
  0 Pd    0.04591    0.00362    0.20987
  1 Au    0.02619   -0.03415    0.05634
  2 Au    0.07309    0.00981   -0.17132
  3 Pd    0.00695   -0.02150    0.03901
  4 Pd   -0.02080   -0.00252   -0.13264
  5 Pd    0.02466    0.01647   -0.19040
  6 Pd   -0.08909    0.07624   -0.02864
  7 Pd   -0.07113    0.07305   -0.02838
  8 Pd    0.09631   -0.00998    0.00407
  9 Pd    0.00875   -0.03373   -0.01512
 10 Pd   -0.07610   -0.05795   -0.00628
 11 Au   -0.01230    0.07201    0.09190
 12 Pd   -0.11239   -0.00718    0.04645
 13 Pd   -0.02586    0.08380    0.14025
 14 Au    0.08355   -0.10465   -0.02807
 15 Pd   -0.01558   -0.06003   -0.01403
 16 Au    0.03957   -0.09471   -0.19447
 17 Pd    0.08074   -0.01876    0.02102
 18 Au    0.05046    0.01540    0.28818
 19 Pd   -0.00523    0.04050    0.22577
 20 Pd    0.06636   -0.04139    0.05513
 21 Pd   -0.01515    0.08387    0.02797
 22 Pd   -0.07620    0.01340   -0.05585
 23 Pd   -0.07876    0.16375   -0.03906
 24 Pd    0.09928   -0.09953    0.17323
 25 Au    0.01016   -0.00169    0.04606
 26 Pd   -0.04341    0.02007    0.04855
 27 Pd   -0.07613   -0.01533    0.05387
 28 Pd   -0.04132    0.02801   -0.23940
 29 Au   -0.02413    0.01684   -0.26630
 30 Pd   -0.04619   -0.07296   -0.05745
 31 Pd    0.01768    0.08185   -0.06377
 32 Pd    0.09018   -0.11425   -0.01225
 33 Pd    0.01324   -0.01922   -0.09253
 34 Au   -0.05500    0.00820   -0.13349
 35 Pd    0.03699    0.09765   -0.06918
 36 Pd   -0.03736    0.05377    0.00634
 37 Pd   -0.04556    0.06495    0.03309
 38 Pd    0.06959    0.04754    0.05996
 39 Pd   -0.04373    0.02453   -0.02300
 40 Au   -0.00657   -0.12230    0.02139
 41 Pd    0.11849    0.02148   -0.11480
 42 Pd    0.05186   -0.06741    0.16356
 43 Pd    0.05234   -0.07046    0.15149
 44 Pd    0.01502   -0.00572   -0.03455
 45 Pd   -0.02177   -0.08045    0.00461
 46 Au   -0.10461    0.00442    0.06190
 47 Pd   -0.02643    0.03011   -0.05854

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289009   -0.004183   10.071490    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.081333    2.190900   10.004072    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.616834    3.993577   10.764293    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801484    1.818266   10.841399    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265500    3.659738   11.606199    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492325    1.467416   11.582088    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964169    3.302356   12.472130    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155614    1.103636   12.468387    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699145    2.944339   13.274732    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.870594    0.742750   13.250156    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398940    2.582588   14.083995    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.614550    0.369084   14.067982    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053569    2.209956   14.880470    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304602   -0.013489   14.895919    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.755975    1.845772   15.742881    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587128    4.068937   15.723569    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.505400    1.460572   16.575894    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281906    3.661752   16.540095    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.213313    1.088976   17.489285    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995716    3.294071   17.438344    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914092    0.714067   18.209722    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686756    2.958797   18.206874    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560673    0.363867   18.971095    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.360123    2.602079   18.987104    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883104    4.373757   10.047249    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666628    6.619877    9.995091    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167351    8.428266   10.837961    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386741    6.241188   10.836353    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862777    8.095052   11.556078    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.054214    5.862125   11.512416    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.574439    7.698620   12.451037    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.771462    5.500037   12.468215    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.260130    7.324378   13.288526    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499662    5.130583   13.300024    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.969507    6.962767   14.088479    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155417    4.739874   14.100501    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.693742    6.577183   14.919584    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879851    4.389888   14.902038    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.360686    6.240917   15.730847    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.146343    8.438079   15.724118    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.086797    5.848163   16.569222    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.897546    8.040441   16.594981    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.808321    5.486493   17.426732    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570108    7.642864   17.427968    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.465956    5.133345   18.171520    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267147    7.332759   18.193665    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.150618    4.753430   19.050696    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.978324    6.988779   18.972584    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:48:20  -139.594137  -2.05
iter:   2 22:49:33  -146.775941  -1.89  -2.11
iter:   3 22:50:46  -139.028214  -2.28  -1.83
iter:   4 22:51:59  -137.874880  -2.99  -2.26
iter:   5 22:53:07  -137.756956  -3.54  -2.72
iter:   6 22:54:04  -137.745147c -4.09  -2.92
iter:   7 22:55:02  -137.731667c -4.36  -3.01
iter:   8 22:55:59  -137.727584c -4.52  -3.14
iter:   9 22:56:58  -137.726894c -4.70  -3.26
iter:  10 22:58:16  -137.728833c -5.20  -3.36
iter:  11 22:59:34  -137.726522c -5.35  -3.32
iter:  12 23:00:53  -137.725894c -5.11  -3.47
iter:  13 23:02:11  -137.725201c -5.71  -3.59
iter:  14 23:03:30  -137.725139c -6.07  -3.75
iter:  15 23:04:48  -137.724969c -6.24  -3.79
iter:  16 23:06:05  -137.725372c -5.98  -3.88
iter:  17 23:07:23  -137.724953c -6.21  -3.76
iter:  18 23:08:40  -137.724795c -6.63  -4.02c
iter:  19 23:09:58  -137.724859c -6.63  -4.14c
iter:  20 23:11:14  -137.724804c -6.98  -4.19c
iter:  21 23:12:30  -137.724828c -7.12  -4.32c
iter:  22 23:13:47  -137.724844c -7.08  -4.40c
iter:  23 23:15:04  -137.724888c -7.45c -4.46c

Converged after 23 iterations.

Dipole moment: (-153.765768, -0.582818, 0.055086) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -240.246800
Potential:      +39.608778
External:        +0.000000
XC:             +67.401330
Entropy (-ST):   -2.538059
Local:           -3.219166
--------------------------
Free energy:   -138.993918
Extrapolated:  -137.724888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43590    1.54344
  0   355     -0.41911    1.48161
  0   356     -0.38686    1.34857
  0   357     -0.37121    1.27802

  1   354     -0.36255    1.23762
  1   355     -0.35346    1.19432
  1   356     -0.33701    1.11406
  1   357     -0.31351    0.99704


Fermi level: -0.31410

No gap

Forces in eV/Ang:
  0 Pd    0.04050   -0.00020    0.03632
  1 Au    0.03109   -0.01553    0.01647
  2 Au    0.01587    0.04433   -0.10181
  3 Pd    0.00425    0.02202    0.01267
  4 Pd    0.00752    0.01819   -0.08175
  5 Pd   -0.03041   -0.00826   -0.08030
  6 Pd   -0.04772    0.06009    0.02650
  7 Pd   -0.02675    0.03530    0.05384
  8 Pd    0.03004    0.01357   -0.05034
  9 Pd    0.03249   -0.00683    0.03231
 10 Pd   -0.05893   -0.00893   -0.04120
 11 Au   -0.05699   -0.03243   -0.08587
 12 Pd   -0.01393   -0.00140    0.13180
 13 Pd   -0.03009    0.03714    0.12196
 14 Au    0.00097   -0.01736    0.01149
 15 Pd    0.00040   -0.09056   -0.00507
 16 Au    0.07657   -0.02101   -0.04122
 17 Pd    0.05454   -0.04573    0.01433
 18 Au   -0.02372    0.03597    0.16014
 19 Pd    0.00779   -0.00745    0.12694
 20 Pd    0.02898    0.00249    0.00276
 21 Pd    0.00952   -0.01983   -0.01803
 22 Pd   -0.00153    0.05849   -0.01519
 23 Pd   -0.10010    0.07052   -0.03584
 24 Pd    0.11063   -0.08664    0.06030
 25 Au    0.00768   -0.04723   -0.01369
 26 Pd   -0.03177    0.01701    0.01213
 27 Pd   -0.07293   -0.04227   -0.00705
 28 Pd   -0.01552   -0.00583   -0.08399
 29 Au    0.02031    0.01579   -0.11900
 30 Pd   -0.08246   -0.00842    0.09332
 31 Pd   -0.00191    0.04581   -0.04237
 32 Pd    0.04743   -0.04520   -0.02664
 33 Pd   -0.01728   -0.03277   -0.09107
 34 Au   -0.00674    0.02622   -0.11678
 35 Pd    0.03858    0.08562   -0.09837
 36 Pd   -0.05170    0.06579    0.00975
 37 Pd   -0.03267    0.01675    0.06324
 38 Pd    0.06231   -0.00426    0.01716
 39 Pd    0.03543    0.00081    0.03802
 40 Au    0.03834   -0.01372   -0.02324
 41 Pd    0.02366   -0.05231   -0.19739
 42 Pd   -0.04748   -0.01656    0.07946
 43 Pd    0.02948    0.04473    0.09739
 44 Pd    0.05254   -0.01587    0.00854
 45 Pd    0.03369   -0.08264    0.02370
 46 Au   -0.05245    0.04882    0.04739
 47 Pd   -0.04375   -0.02963   -0.01357

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298902   -0.005022   10.099366    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.088447    2.185608   10.009377    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.627915    3.993134   10.730203    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804268    1.818265   10.849472    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262784    3.661681   11.581516    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489423    1.466884   11.550677    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951492    3.315603   12.478755    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144053    1.112634   12.478768    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708893    2.949106   13.265833    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.870881    0.742766   13.249126    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390263    2.583201   14.074108    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.610442    0.366378   14.050047    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.043007    2.211977   14.896025    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303989   -0.007753   14.915979    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.750547    1.842739   15.745535    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586521    4.060352   15.719659    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.523653    1.453129   16.567797    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293623    3.652982   16.539837    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.218446    1.093179   17.549602    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001674    3.293175   17.480154    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924989    0.709153   18.215274    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687076    2.963920   18.207530    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552176    0.373467   18.957707    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.336025    2.626770   18.974259    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.907097    4.351212   10.072753    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.668251    6.617167    9.993097    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.158333    8.431728   10.845476    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373063    6.236230   10.840473    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857113    8.102186   11.516925    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.052121    5.865057   11.457094    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.561574    7.695789   12.463362    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.772236    5.510855   12.461447    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.266187    7.312483   13.286112    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500216    5.124634   13.286987    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.965847    6.967473   14.063187    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.157920    4.751852   14.082810    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.689962    6.585666   14.922111    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874923    4.392992   14.910459    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.368214    6.244104   15.734426    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.143952    8.441109   15.727256    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.095344    5.839004   16.569057    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.910738    8.027704   16.567332    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.810542    5.479525   17.456240    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577903    7.636814   17.460383    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470864    5.131218   18.167047    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269129    7.317442   18.197715    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.132685    4.759464   19.068611    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.971255    6.990485   18.959711    ( 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 23:16:58  -139.570784  -1.91
iter:   2 23:18:17  -138.860014  -2.11  -2.10
iter:   3 23:19:36  -138.124037  -2.91  -2.33
iter:   4 23:20:54  -137.913330  -3.43  -2.45
iter:   5 23:22:12  -137.802067c -4.00  -2.64
iter:   6 23:23:29  -137.789557c -3.84  -2.93
iter:   7 23:24:45  -137.783391c -4.45  -3.04
iter:   8 23:26:02  -137.780250c -4.48  -3.14
iter:   9 23:27:18  -137.779596c -4.87  -3.28
iter:  10 23:28:35  -137.780352c -4.90  -3.39
iter:  11 23:29:52  -137.781227c -5.13  -3.45
iter:  12 23:31:08  -137.778764c -5.47  -3.43
iter:  13 23:32:23  -137.778539c -5.83  -3.72
iter:  14 23:33:33  -137.778441c -5.93  -3.77
iter:  15 23:34:44  -137.778317c -6.10  -3.91
iter:  16 23:35:56  -137.778168c -6.16  -3.97
iter:  17 23:37:08  -137.778181c -6.43  -4.17c
iter:  18 23:38:20  -137.778128c -6.67  -4.11c
iter:  19 23:39:33  -137.778067c -6.98  -4.25c
iter:  20 23:40:45  -137.778072c -6.85  -4.35c
iter:  21 23:41:57  -137.778053c -7.22  -4.45c
iter:  22 23:43:09  -137.778075c -7.45c -4.57c

Converged after 22 iterations.

Dipole moment: (-155.221623, -1.089139, 0.054351) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -242.899128
Potential:      +41.676106
External:        +0.000000
XC:             +67.923986
Entropy (-ST):   -2.524123
Local:           -3.216976
--------------------------
Free energy:   -139.040136
Extrapolated:  -137.778075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44542    1.54114
  0   355     -0.42859    1.47897
  0   356     -0.39297    1.33061
  0   357     -0.38064    1.27465

  1   354     -0.37073    1.22823
  1   355     -0.36137    1.18343
  1   356     -0.34183    1.08762
  1   357     -0.32046    0.98096


Fermi level: -0.32426

No gap

Forces in eV/Ang:
  0 Pd   -0.00019   -0.02936   -0.06559
  1 Au    0.02606    0.00774    0.02008
  2 Au    0.00943    0.01114   -0.02309
  3 Pd   -0.01298    0.02953   -0.00753
  4 Pd    0.03228    0.00309   -0.01944
  5 Pd   -0.03561    0.00325    0.01813
  6 Pd    0.00679   -0.00664    0.06752
  7 Pd    0.02902   -0.00448    0.09958
  8 Pd   -0.07231    0.02733   -0.04114
  9 Pd   -0.01523    0.05555    0.05803
 10 Pd    0.00400    0.01509   -0.02867
 11 Au   -0.05799    0.04546   -0.06623
 12 Pd    0.04078    0.00997    0.11218
 13 Pd    0.00281   -0.01807    0.06219
 14 Au    0.03536    0.01366    0.00511
 15 Pd    0.00837   -0.01888    0.00166
 16 Au   -0.02547   -0.01903   -0.02838
 17 Pd    0.04042    0.02060   -0.01023
 18 Au   -0.00972   -0.01257    0.04490
 19 Pd   -0.02176   -0.00734    0.03201
 20 Pd   -0.01497   -0.00158   -0.04934
 21 Pd    0.00307   -0.07474   -0.05293
 22 Pd    0.03344    0.02947   -0.02335
 23 Pd   -0.05073   -0.02176    0.03906
 24 Pd    0.04584   -0.03981   -0.06198
 25 Au    0.01108   -0.02464   -0.03293
 26 Pd   -0.00314    0.00808   -0.00003
 27 Pd   -0.02270   -0.00554   -0.03293
 28 Pd    0.00043   -0.04988    0.01065
 29 Au    0.03678    0.00642   -0.00617
 30 Pd   -0.00125    0.01397    0.06549
 31 Pd   -0.01723   -0.01634    0.02026
 32 Pd   -0.04728    0.06019   -0.01293
 33 Pd   -0.05169    0.00547   -0.00649
 34 Au   -0.00462   -0.02848   -0.07581
 35 Pd    0.00755    0.00615   -0.02968
 36 Pd    0.01447   -0.04932    0.04676
 37 Pd    0.01703   -0.00115    0.04072
 38 Pd    0.00216   -0.05893   -0.03760
 39 Pd    0.04621   -0.01754    0.06798
 40 Au    0.00846    0.00254   -0.06110
 41 Pd   -0.02534    0.00223   -0.07787
 42 Pd   -0.04347    0.02924   -0.03243
 43 Pd   -0.01440    0.08024    0.00593
 44 Pd    0.01281    0.00664   -0.01033
 45 Pd    0.05541    0.01288    0.00529
 46 Au    0.02112    0.02928   -0.00247
 47 Pd   -0.00415   -0.02769    0.00522

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300754   -0.008413   10.099501    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.092581    2.185262   10.013034    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.631775    3.993654   10.720426    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803409    1.820951   10.850517    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265458    3.662100   11.574175    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485632    1.467446   11.545473    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949455    3.317435   12.486881    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144560    1.114199   12.490783    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703420    2.952797   13.260293    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.868810    0.748687   13.254660    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389067    2.584533   14.069487    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.603961    0.372161   14.041369    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.044376    2.213449   14.910027    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304393   -0.008288   14.926526    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.754220    1.842798   15.746165    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587152    4.057328   15.718967    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.523772    1.448811   16.561577    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300501    3.654002   16.538636    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.219358    1.092228   17.567520    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000310    3.292728   17.492688    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925815    0.707477   18.211491    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687166    2.957906   18.202386    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553340    0.377908   18.951996    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.326208    2.630057   18.976105    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.916395    4.342486   10.072013    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.669800    6.614629    9.989745    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156175    8.433276   10.847347    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.368098    6.235120   10.838361    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855801    8.098523   11.508825    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.055178    5.866297   11.444065    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559633    7.696114   12.471040    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.770703    5.511402   12.462311    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.262375    7.316224   13.284484    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495019    5.124342   13.284077    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.964101    6.964945   14.050030    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159036    4.754649   14.076730    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.691237    6.581441   14.927731    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875844    4.393922   14.916036    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369730    6.238802   15.731351    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.147537    8.440039   15.734580    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.097355    5.836312   16.562852    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.911533    8.026399   16.554983    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.807511    5.480881   17.459192    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577993    7.642980   17.467771    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472599    5.131714   18.164465    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274904    7.316199   18.198801    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.131061    4.763208   19.071931    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.969767    6.988573   18.957222    ( 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 23:44:54  -138.084443  -2.85
iter:   2 23:46:05  -142.078741  -2.53  -2.51
iter:   3 23:47:17  -137.909851  -2.93  -1.98
iter:   4 23:48:29  -137.799648  -3.76  -2.76
iter:   5 23:49:41  -137.795779c -4.42  -3.29
iter:   6 23:50:53  -137.793669c -5.02  -3.36
iter:   7 23:52:04  -137.793142c -5.04  -3.51
iter:   8 23:53:16  -137.792801c -5.57  -3.66
iter:   9 23:54:29  -137.792664c -5.82  -3.78
iter:  10 23:55:40  -137.792859c -5.96  -3.91
iter:  11 23:56:52  -137.792450c -6.11  -3.89
iter:  12 23:58:04  -137.792446c -6.51  -4.15c
iter:  13 23:59:16  -137.792404c -6.72  -4.22c
iter:  14 00:00:29  -137.792389c -6.91  -4.34c
iter:  15 00:01:41  -137.792369c -6.92  -4.35c
iter:  16 00:02:52  -137.792377c -7.20  -4.53c
iter:  17 00:04:05  -137.792365c -7.51c -4.62c

Converged after 17 iterations.

Dipole moment: (-155.072634, -0.928692, 0.052684) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -244.082193
Potential:      +42.654201
External:        +0.000000
XC:             +68.107026
Entropy (-ST):   -2.521865
Local:           -3.210466
--------------------------
Free energy:   -139.053298
Extrapolated:  -137.792365

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44950    1.54277
  0   355     -0.43255    1.48027
  0   356     -0.39520    1.32442
  0   357     -0.38444    1.27548

  1   354     -0.37370    1.22515
  1   355     -0.36424    1.17981
  1   356     -0.34497    1.08521
  1   357     -0.32289    0.97501


Fermi level: -0.32788

No gap

Forces in eV/Ang:
  0 Pd   -0.00730   -0.00485   -0.03012
  1 Au    0.00430   -0.00097    0.02392
  2 Au    0.01463   -0.00400    0.00055
  3 Pd   -0.00137   -0.00702   -0.00039
  4 Pd    0.02036    0.00411    0.00489
  5 Pd   -0.00283    0.00025    0.02583
  6 Pd    0.00708    0.00080    0.03673
  7 Pd    0.01211   -0.00715    0.04157
  8 Pd   -0.04596    0.03524   -0.01753
  9 Pd   -0.02281    0.02175    0.03701
 10 Pd    0.01004    0.02311   -0.00310
 11 Au   -0.01796    0.00293   -0.04099
 12 Pd    0.03103    0.00393    0.08286
 13 Pd    0.00235   -0.02187    0.03581
 14 Au    0.00644    0.03156   -0.00027
 15 Pd    0.01732   -0.01418    0.00044
 16 Au    0.01346    0.02729   -0.00855
 17 Pd   -0.01086   -0.01069    0.01465
 18 Au   -0.03843    0.00730    0.01559
 19 Pd   -0.01057   -0.00499    0.01226
 20 Pd   -0.00009   -0.00405   -0.01538
 21 Pd   -0.00839   -0.03093   -0.03155
 22 Pd    0.01458   -0.00156   -0.00476
 23 Pd   -0.01213   -0.02994    0.02099
 24 Pd    0.00817   -0.00378   -0.04823
 25 Au    0.00389   -0.01696   -0.01672
 26 Pd    0.00716    0.00476    0.00886
 27 Pd    0.01858    0.00067   -0.01561
 28 Pd    0.00250   -0.01968    0.02385
 29 Au    0.01243   -0.01599    0.00621
 30 Pd   -0.00053    0.02272    0.02490
 31 Pd   -0.00329   -0.03161   -0.00306
 32 Pd   -0.02702    0.04102    0.00811
 33 Pd   -0.02536   -0.00279   -0.00252
 34 Au   -0.00726   -0.00163   -0.02811
 35 Pd   -0.01310   -0.01081   -0.02306
 36 Pd   -0.00158   -0.01052    0.02524
 37 Pd    0.02102   -0.01256    0.02515
 38 Pd   -0.00246   -0.02525   -0.01983
 39 Pd    0.02007   -0.02362    0.01922
 40 Au    0.00427    0.01933   -0.03612
 41 Pd   -0.02837   -0.00890   -0.02410
 42 Pd   -0.01068    0.01874   -0.02869
 43 Pd   -0.00321    0.03033   -0.00794
 44 Pd   -0.00730    0.01976   -0.01078
 45 Pd    0.02302    0.00827   -0.00066
 46 Au    0.02246    0.00793   -0.00416
 47 Pd    0.01899   -0.00995    0.00026

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300461   -0.009953   10.096730    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.094484    2.184714   10.018245    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.635665    3.993335   10.716647    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803016    1.820301   10.851026    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269131    3.662808   11.571969    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484544    1.467807   11.546546    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949221    3.318715   12.494232    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145952    1.114175   12.499822    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695823    2.959048   13.256319    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.864864    0.753164   13.261714    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389563    2.587805   14.067914    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.599407    0.374863   14.034051    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048478    2.214308   14.926881    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304539   -0.010954   14.936122    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.757175    1.846607   15.745930    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589856    4.053715   15.718771    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.526132    1.451060   16.556602    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301268    3.652464   16.540896    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.214007    1.093284   17.576761    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998162    3.292300   17.499663    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926597    0.706056   18.208675    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685710    2.952404   18.196454    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555203    0.378817   18.949434    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.321298    2.627675   18.979590    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.920805    4.338908   10.065852    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.670886    6.611312    9.986836    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156394    8.434590   10.849624    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.369074    6.234810   10.835920    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855484    8.094717   11.508455    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.057672    5.864256   11.439658    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558670    7.698971   12.476089    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769993    5.507375   12.461389    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.258175    7.322436   13.285223    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489880    5.123679   13.282032    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.961970    6.964109   14.041175    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.157683    4.754648   14.071023    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.690879    6.579296   14.933109    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878894    4.392884   14.921658    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370452    6.234012   15.728122    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.151163    8.436298   15.739133    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.098343    5.837444   16.555876    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.908416    8.025084   16.547097    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.805570    5.483493   17.456845    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578002    7.648626   17.469605    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472036    5.134884   18.161842    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279699    7.316444   18.198976    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.133252    4.765380   19.072537    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.972144    6.986812   18.956202    ( 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 00:05:49  -137.830880  -3.03
iter:   2 00:07:01  -138.017079  -3.60  -2.98
iter:   3 00:08:13  -137.826514c -3.91  -2.59
iter:   4 00:09:24  -137.800160c -4.72  -2.98
iter:   5 00:10:36  -137.799573c -5.12  -3.42
iter:   6 00:11:47  -137.798953c -5.28  -3.50
iter:   7 00:12:59  -137.798814c -5.26  -3.61
iter:   8 00:14:10  -137.798939c -5.61  -3.79
iter:   9 00:15:22  -137.799646c -5.96  -3.90
iter:  10 00:16:21  -137.798678c -5.99  -3.69
iter:  11 00:17:18  -137.798584c -6.18  -4.02c
iter:  12 00:18:15  -137.798419c -6.38  -4.14c
iter:  13 00:19:12  -137.798405c -6.87  -4.27c
iter:  14 00:20:09  -137.798377c -7.04  -4.33c
iter:  15 00:21:06  -137.798514c -6.55  -4.44c
iter:  16 00:22:03  -137.798383c -7.05  -4.13c
iter:  17 00:23:00  -137.798401c -7.57c -4.57c

Converged after 17 iterations.

Dipole moment: (-154.687294, -0.670052, 0.053954) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -244.589144
Potential:      +43.093437
External:        +0.000000
XC:             +68.175652
Entropy (-ST):   -2.521835
Local:           -3.217428
--------------------------
Free energy:   -139.059318
Extrapolated:  -137.798401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45073    1.54377
  0   355     -0.43384    1.48159
  0   356     -0.39566    1.32225
  0   357     -0.38576    1.27720

  1   354     -0.37473    1.22555
  1   355     -0.36500    1.17891
  1   356     -0.34587    1.08501
  1   357     -0.32330    0.97235


Fermi level: -0.32883

No gap

Forces in eV/Ang:
  0 Pd   -0.00795    0.00304    0.00886
  1 Au   -0.00617   -0.00575    0.02346
  2 Au    0.01158   -0.01272    0.00337
  3 Pd    0.00559   -0.01351    0.00721
  4 Pd    0.00332   -0.00431    0.00521
  5 Pd    0.01610    0.00217    0.01302
  6 Pd   -0.00383   -0.00585    0.00486
  7 Pd   -0.00761    0.00425    0.01974
  8 Pd   -0.00194    0.00333   -0.01206
  9 Pd   -0.01880    0.00728    0.00896
 10 Pd    0.01475    0.00196   -0.00704
 11 Au    0.00823    0.00233   -0.00074
 12 Pd   -0.00764   -0.00272    0.03530
 13 Pd    0.00044   -0.00246    0.00661
 14 Au    0.00087   -0.00485    0.00206
 15 Pd    0.01602    0.01072   -0.00450
 16 Au   -0.00860    0.00461    0.00061
 17 Pd   -0.00885    0.01599    0.02212
 18 Au   -0.00041   -0.00810    0.00726
 19 Pd   -0.00801    0.00123    0.00811
 20 Pd   -0.00675   -0.00561   -0.00944
 21 Pd    0.00460    0.00678   -0.00907
 22 Pd    0.00648   -0.00996   -0.01744
 23 Pd   -0.01047    0.00228    0.00928
 24 Pd   -0.00254   -0.00173   -0.02169
 25 Au    0.00703   -0.00007    0.00793
 26 Pd    0.00195   -0.00663    0.01544
 27 Pd    0.01731    0.01382    0.00146
 28 Pd    0.00698   -0.00689    0.00481
 29 Au   -0.00162   -0.00876    0.00091
 30 Pd    0.00427    0.00009   -0.01418
 31 Pd    0.00496   -0.00310   -0.01903
 32 Pd   -0.01679    0.00294    0.00112
 33 Pd   -0.00147    0.01394   -0.01346
 34 Au   -0.00000   -0.00670   -0.01124
 35 Pd   -0.01412   -0.00798   -0.00301
 36 Pd   -0.00762    0.00632   -0.00938
 37 Pd   -0.00178    0.01517    0.00590
 38 Pd   -0.00113   -0.00984   -0.00872
 39 Pd   -0.00608    0.00314    0.00328
 40 Au   -0.01033   -0.00679   -0.00733
 41 Pd   -0.00178    0.01451   -0.00645
 42 Pd    0.00932    0.00090   -0.01583
 43 Pd   -0.00045    0.00221   -0.00978
 44 Pd    0.00044    0.00079   -0.00583
 45 Pd    0.00311    0.00233   -0.01020
 46 Au    0.00138   -0.00219   -0.01835
 47 Pd    0.02181   -0.00456   -0.01352

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    38.190    38.189   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    127.093   127.093   1.2% |
Hamiltonian:                                22.768     0.117   0.0% |
 Atomic:                                     6.841     5.281   0.1% |
  XC Correction:                             1.560     1.560   0.0% |
 Calculate atomic Hamiltonians:             10.755    10.755   0.1% |
 Communicate:                                0.039     0.039   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 4.961     4.961   0.0% |
LCAO initialization:                       148.152     0.396   0.0% |
 LCAO eigensolver:                           6.829     0.002   0.0% |
  Calculate projections:                     0.053     0.053   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.220     0.220   0.0% |
  Orbital Layouts:                           0.458     0.458   0.0% |
  Potential matrix:                          6.023     6.023   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                             139.416   139.416   1.3% ||
 Set positions (LCAO WFS):                   1.511     0.361   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.810     0.810   0.0% |
  ST tci:                                    0.272     0.272   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                1.007     1.007   0.0% |
Redistribute:                                0.059     0.059   0.0% |
SCF-cycle:                               10065.517   306.406   2.9% ||
 Davidson:                                8492.828  1520.845  14.6% |-----|
  Apply H:                                 926.427   908.305   8.7% |--|
   HMM T:                                   18.122    18.122   0.2% |
  Subspace diag:                          1489.952     0.042   0.0% |
   calc_h_matrix:                         1139.857   212.286   2.0% ||
    Apply H:                               927.571   909.106   8.7% |--|
     HMM T:                                 18.465    18.465   0.2% |
   diagonalize:                             22.954    22.954   0.2% |
   rotate_psi:                             327.098   327.098   3.1% ||
  calc. matrices:                         3225.291  1351.467  12.9% |----|
   Apply H:                               1873.824  1836.729  17.6% |------|
    HMM T:                                  37.095    37.095   0.4% |
  diagonalize:                             721.245   721.245   6.9% |--|
  rotate_psi:                              609.069   609.069   5.8% |-|
 Density:                                  797.878     0.009   0.0% |
  Atomic density matrices:                   1.997     1.997   0.0% |
  Mix:                                     304.199   304.199   2.9% ||
  Multipole moments:                         0.121     0.121   0.0% |
  Pseudo density:                          491.553   491.546   4.7% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              440.801     2.375   0.0% |
  Atomic:                                   84.880    51.055   0.5% |
   XC Correction:                           33.825    33.825   0.3% |
  Calculate atomic Hamiltonians:           242.173   242.173   2.3% ||
  Communicate:                               0.946     0.946   0.0% |
  Poisson:                                   1.211     1.211   0.0% |
  XC 3D grid:                              109.216   109.216   1.0% |
 Orthonormalize:                            27.604     0.003   0.0% |
  calc_s_matrix:                             4.516     4.516   0.0% |
  inverse-cholesky:                          0.373     0.373   0.0% |
  projections:                              15.551    15.551   0.1% |
  rotate_psi_s:                              7.160     7.160   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      47.628    47.628   0.5% |
-------------------------------------------------------------------
Total:                                             10450.414 100.0%

Memory usage: 1.35 GiB
Date: Thu Mar 23 00:23:17 2023
