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

User:   lacmarco@node422.cluster
Date:   Wed Mar 22 23:51:10 2023
Arch:   x86_64
Pid:    29876
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: 224.63 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              
             Au     Au      Pd     Pd             
              Pd      Pd     Au                   
        Au             Pd             Pd          
                PPd            APd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Au      Au     Au             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 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 Au     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 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 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 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 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 23:55:11  -178.305620
iter:   2 23:56:41  -166.005180  -1.28  -1.20
iter:   3 23:58:11  -158.834656  -1.61  -1.27
iter:   4 23:59:41  -157.948588  -0.68  -1.31
iter:   5 00:01:13  -150.501154  -1.24  -1.53
iter:   6 00:02:45  -142.300102  -1.94  -1.68
iter:   7 00:04:18  -139.483835  -2.20  -1.82
iter:   8 00:05:50  -138.756241  -2.39  -1.90
iter:   9 00:07:23  -138.495456  -2.50  -1.98
iter:  10 00:08:58  -138.226353  -2.71  -2.07
iter:  11 00:10:32  -138.070218  -3.02  -2.15
iter:  12 00:12:07  -137.585186  -2.55  -2.20
iter:  13 00:13:41  -137.515661  -3.16  -2.41
iter:  14 00:15:14  -137.566820c -3.55  -2.48
iter:  15 00:16:51  -137.505040c -3.76  -2.56
iter:  16 00:18:27  -137.436626c -3.55  -2.58
iter:  17 00:20:07  -137.447808c -3.70  -2.86
iter:  18 00:21:47  -137.420182c -4.43  -2.91
iter:  19 00:23:27  -137.418549c -5.07  -3.19
iter:  20 00:25:06  -137.419037c -4.74  -3.29
iter:  21 00:26:45  -137.419650c -5.16  -3.36
iter:  22 00:28:24  -137.418052c -5.32  -3.39
iter:  23 00:30:03  -137.417609c -5.84  -3.59
iter:  24 00:31:35  -137.417457c -6.04  -3.67
iter:  25 00:33:04  -137.417145c -5.90  -3.75
iter:  26 00:34:45  -137.417014c -6.39  -3.85
iter:  27 00:36:22  -137.417058c -6.42  -3.96
iter:  28 00:37:59  -137.417058c -6.38  -4.03c
iter:  29 00:39:36  -137.416990c -6.92  -4.09c
iter:  30 00:41:14  -137.417088c -6.78  -4.22c
iter:  31 00:42:51  -137.416974c -7.15  -4.22c
iter:  32 00:44:29  -137.416951c -7.35  -4.39c
iter:  33 00:46:06  -137.416952c -7.69c -4.46c

Converged after 33 iterations.

Dipole moment: (-157.613911, -0.408193, -0.098732) |e|*Ang

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

Kinetic:       -227.272465
Potential:      +28.425294
External:        +0.000000
XC:             +65.934996
Entropy (-ST):   -2.538301
Local:           -3.235626
--------------------------
Free energy:   -138.686102
Extrapolated:  -137.416952

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39084    1.55088
  0   355     -0.37511    1.49373
  0   356     -0.33421    1.32438
  0   357     -0.31055    1.21482

  1   354     -0.31634    1.24226
  1   355     -0.30299    1.17848
  1   356     -0.28850    1.10757
  1   357     -0.27504    1.04064


Fermi level: -0.26691

No gap

Forces in eV/Ang:
  0 Pd   -0.05616   -0.04038    0.43930
  1 Pd   -0.00900   -0.05491    0.26471
  2 Pd    0.09676   -0.04811    0.06878
  3 Pd    0.14835    0.01883    0.01129
  4 Pd   -0.31753   -0.07395   -0.28711
  5 Pd   -0.07077    0.02924   -0.22983
  6 Au   -0.12352   -0.32985   -0.04281
  7 Pd   -0.24121    0.08450   -0.11426
  8 Pd    0.28198   -0.22186    0.13702
  9 Pd    0.13016    0.09940    0.18839
 10 Pd   -0.08514    0.16855    0.02892
 11 Pd   -0.04392    0.17000    0.02657
 12 Pd   -0.02511    0.01329   -0.12427
 13 Au   -0.00308    0.01576   -0.05170
 14 Pd    0.06315   -0.03259   -0.43859
 15 Pd    0.04383    0.13791   -0.22926
 16 Pd    0.05671   -0.16690   -0.10956
 17 Pd   -0.04057   -0.01352   -0.27590
 18 Pd   -0.05243   -0.19023    0.24022
 19 Au   -0.03085    0.06366    0.39057
 20 Au   -0.14320   -0.27668    0.43890
 21 Au   -0.01235    0.23571    0.37928
 22 Pd    0.06846   -0.11880   -0.32419
 23 Au    0.05387   -0.13058    0.15398
 24 Pd    0.15189   -0.13604    0.06655
 25 Pd    0.15893    0.01832    0.29787
 26 Au    0.00680    0.07828   -0.48209
 27 Pd   -0.21132   -0.04362    0.05019
 28 Pd    0.22859    0.34960   -0.40047
 29 Au   -0.34345    0.00903   -0.92497
 30 Pd   -0.01053    0.10781   -0.23008
 31 Au    0.46503    0.08184   -0.20281
 32 Pd   -0.20036   -0.11794    0.14459
 33 Pd    0.16554   -0.09060    0.06856
 34 Au   -0.03942    0.24656    0.44818
 35 Pd   -0.33149   -0.11484    0.32264
 36 Pd    0.10931   -0.10330    0.14241
 37 Pd    0.11522   -0.08592    0.11633
 38 Pd   -0.03435   -0.10783    0.00479
 39 Pd   -0.04095   -0.00177   -0.06543
 40 Pd    0.03813    0.09353   -0.00909
 41 Pd    0.20207   -0.14134    0.09915
 42 Pd    0.13508    0.23573    0.17568
 43 Pd    0.00292   -0.12674    0.31506
 44 Pd   -0.12653    0.25737   -0.15755
 45 Pd   -0.09877    0.01642   -0.13428
 46 Au   -0.04213    0.18249    0.18351
 47 Pd    0.01108    0.05563   -0.38032

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.275270   -0.004038   10.043930    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075172    2.193154   10.026471    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597782    4.026038   10.826264    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807756    1.834088   10.820516    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249133    3.657014   11.610063    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478623    1.468687   11.615790    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.961313    3.264982   12.453878    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154358    1.107773   12.446734    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718711    2.909341   13.291249    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908343    0.742822   13.296385    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374779    2.581941   14.099825    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583714    0.383441   14.099590    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073561    2.199974   14.903893    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280578    0.001576   14.911150    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799236    1.828946   15.691847    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592489    4.044640   15.712781    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491371    1.449074   16.544137    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276829    3.663057   16.527502    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173236    1.080299   17.398501    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.970580    3.304333   17.413537    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.881007    0.705214   18.237756    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689279    2.955098   18.231794    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594953    0.354561   18.980834    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.388680    2.552028   19.028651    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886447    4.383686   10.006655    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682337    6.597768   10.029787    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.179159    8.435967   10.771178    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.362161    6.225132   10.824406    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.894117    8.096658   11.598727    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.041727    5.863956   11.546276    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.562984    7.706038   12.435152    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.815355    5.504796   12.437879    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.260850    7.317022   13.292005    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502253    5.121112   13.284402    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.969723    6.987032   14.141751    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.145330    4.752247   14.129197    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677376    6.585605   14.930560    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882780    4.388698   14.927953    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379858    6.218711   15.736185    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174384    8.427963   15.729163    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.079885    5.872406   16.554184    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891465    8.047564   16.565008    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782359    5.520186   17.392047    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564329    7.682584   17.405986    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473047    5.155909   18.178111    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271009    7.330459   18.180438    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.174266    4.781980   19.031604    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974773    6.967939   18.975221    ( 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 00:48:26  -142.850975  -1.45
iter:   2 00:50:03  -157.627375  -1.55  -1.90
iter:   3 00:51:40  -139.405448  -1.97  -1.65
iter:   4 00:53:17  -138.044527  -2.55  -2.16
iter:   5 00:54:54  -137.871787  -3.22  -2.45
iter:   6 00:56:31  -137.926838c -3.12  -2.58
iter:   7 00:58:10  -137.802242c -3.65  -2.50
iter:   8 00:59:47  -137.739337c -3.59  -2.69
iter:   9 01:01:23  -137.735404c -4.18  -2.93
iter:  10 01:03:00  -137.730524c -4.57  -3.00
iter:  11 01:04:36  -137.727104c -4.67  -3.09
iter:  12 01:06:12  -137.726804c -4.68  -3.19
iter:  13 01:07:48  -137.727157c -4.99  -3.34
iter:  14 01:09:25  -137.726518c -5.23  -3.43
iter:  15 01:11:02  -137.726415c -5.41  -3.59
iter:  16 01:12:40  -137.725866c -5.45  -3.67
iter:  17 01:14:17  -137.725827c -5.79  -3.80
iter:  18 01:15:54  -137.725703c -6.13  -3.79
iter:  19 01:17:32  -137.725420c -6.35  -3.90
iter:  20 01:19:10  -137.725379c -6.51  -4.04c
iter:  21 01:20:48  -137.725325c -6.59  -4.14c
iter:  22 01:22:25  -137.725296c -6.98  -4.19c
iter:  23 01:24:03  -137.725294c -7.10  -4.29c
iter:  24 01:25:40  -137.725339c -7.05  -4.29c
iter:  25 01:27:19  -137.725315c -7.16  -4.36c
iter:  26 01:28:57  -137.725347c -7.32  -4.54c
iter:  27 01:30:34  -137.725350c -7.65c -4.68c

Converged after 27 iterations.

Dipole moment: (-157.600408, -0.447686, -0.097571) |e|*Ang

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

Kinetic:       -240.102304
Potential:      +39.673069
External:        +0.000000
XC:             +67.193400
Entropy (-ST):   -2.539345
Local:           -3.219843
--------------------------
Free energy:   -138.995023
Extrapolated:  -137.725350

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39946    1.55449
  0   355     -0.37927    1.48070
  0   356     -0.33640    1.30002
  0   357     -0.31161    1.18350

  1   354     -0.32600    1.25201
  1   355     -0.30998    1.17563
  1   356     -0.29798    1.11690
  1   357     -0.28055    1.03028


Fermi level: -0.27449

No gap

Forces in eV/Ang:
  0 Pd   -0.04916   -0.00434    0.19375
  1 Pd   -0.01322   -0.01419    0.09345
  2 Pd    0.05593   -0.10046   -0.00400
  3 Pd    0.08388    0.02293    0.00750
  4 Pd   -0.12389   -0.02026   -0.16271
  5 Pd   -0.04225    0.05542   -0.15995
  6 Au   -0.02035    0.23195    0.06745
  7 Pd   -0.10604   -0.02726    0.03078
  8 Pd    0.06739    0.01969   -0.05309
  9 Pd   -0.04181   -0.11231   -0.11588
 10 Pd   -0.00079   -0.03391   -0.04131
 11 Pd    0.10530   -0.05252   -0.05961
 12 Pd   -0.02751   -0.01108    0.07790
 13 Au   -0.04312   -0.00344    0.00850
 14 Pd   -0.01136    0.00613    0.17954
 15 Pd   -0.02957   -0.02513    0.04601
 16 Pd   -0.00924    0.01558    0.01919
 17 Pd    0.00710   -0.09039    0.11969
 18 Pd   -0.01449   -0.05295    0.11303
 19 Au    0.03386   -0.08221    0.19107
 20 Au   -0.02202    0.05097    0.11362
 21 Au   -0.02643    0.03641    0.06462
 22 Pd    0.04112   -0.02837   -0.21112
 23 Au    0.03943    0.01433   -0.02902
 24 Pd    0.13458   -0.12130    0.08598
 25 Pd    0.09059    0.00937    0.02472
 26 Au    0.05720    0.03203   -0.13218
 27 Pd   -0.11724   -0.01132    0.03185
 28 Pd   -0.02313    0.06787   -0.13671
 29 Au    0.04086   -0.02051   -0.24986
 30 Pd   -0.02500    0.11348    0.11036
 31 Au   -0.23513    0.02051    0.13818
 32 Pd    0.05295   -0.03330   -0.09437
 33 Pd    0.07049    0.00072    0.00351
 34 Au    0.03941   -0.14259   -0.29927
 35 Pd    0.08934    0.04451   -0.11794
 36 Pd    0.05442    0.02059   -0.01647
 37 Pd   -0.00287    0.00740   -0.04601
 38 Pd   -0.02891    0.03497    0.04587
 39 Pd   -0.06332    0.10418    0.08891
 40 Pd    0.00009   -0.07221    0.05602
 41 Pd    0.09330    0.06815    0.03563
 42 Pd    0.05996    0.02936    0.11730
 43 Pd    0.06985   -0.02426    0.16973
 44 Pd    0.01467    0.02904   -0.06800
 45 Pd   -0.08397   -0.03423   -0.07530
 46 Au   -0.14642    0.10652    0.03894
 47 Pd    0.00659   -0.02365   -0.17882

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.268634   -0.005396   10.074838    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.073520    2.190394   10.042531    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606049    4.013931   10.827324    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820225    1.837022   10.821588    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.228570    3.653170   11.585891    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472429    1.475425   11.593171    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.956379    3.283320   12.460369    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137425    1.106615   12.447631    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732279    2.906670   13.288393    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906579    0.732627   13.287739    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372835    2.581885   14.095909    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594347    0.381367   14.093608    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069985    2.199045   14.909758    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.275764    0.001541   14.910958    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799363    1.828909   15.702044    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590191    4.044882   15.712845    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491591    1.447149   16.543860    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276725    3.652812   16.534660    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170498    1.070322   17.416182    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973634    3.296673   17.443087    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.875460    0.704790   18.259835    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.686100    2.964247   18.247179    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600973    0.348847   18.950525    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.394195    2.550757   19.028815    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904574    4.367367   10.017571    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695775    6.599198   10.039005    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.185603    8.441201   10.746113    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.344646    6.222935   10.829007    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.896557    8.111754   11.574944    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.038734    5.861895   11.498599    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.560003    7.720881   12.442282    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.799616    5.508839   12.448665    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.262308    7.310785   13.284771    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.513623    5.119215   13.286284    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973201    6.976713   14.118584    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.147934    4.754642   14.123252    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.685750    6.585619   14.931853    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.884977    4.387639   14.925426    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375926    6.220209   15.741338    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166521    8.439392   15.737523    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080726    5.866497   16.560153    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.906142    8.051984   16.571092    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791905    5.528558   17.408791    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572081    7.677149   17.431540    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471902    5.164719   18.167190    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.259611    7.327049   18.169220    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.157230    4.797686   19.039893    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.975740    6.966549   18.947243    ( 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 01:32:57  -139.359307  -2.03
iter:   2 01:34:37  -139.519552  -2.21  -2.17
iter:   3 01:36:18  -139.698966c -2.57  -2.21
iter:   4 01:37:56  -137.862299  -3.18  -2.12
iter:   5 01:39:34  -137.831695  -4.02  -2.85
iter:   6 01:41:11  -137.824647c -4.27  -2.98
iter:   7 01:42:49  -137.820519c -4.35  -3.05
iter:   8 01:44:28  -137.816803c -4.54  -3.19
iter:   9 01:46:07  -137.815603c -4.91  -3.31
iter:  10 01:47:47  -137.815812c -5.15  -3.43
iter:  11 01:49:26  -137.818478c -5.35  -3.55
iter:  12 01:51:05  -137.815704c -5.43  -3.38
iter:  13 01:52:44  -137.815546c -5.75  -3.72
iter:  14 01:54:23  -137.815255c -5.79  -3.85
iter:  15 01:56:03  -137.815087c -6.17  -4.00c
iter:  16 01:57:44  -137.814973c -6.24  -4.09c
iter:  17 01:59:26  -137.814897c -6.54  -4.15c
iter:  18 02:01:06  -137.814880c -6.91  -4.27c
iter:  19 02:02:45  -137.814874c -6.99  -4.33c
iter:  20 02:04:24  -137.814870c -7.15  -4.22c
iter:  21 02:06:03  -137.814869c -7.17  -4.46c
iter:  22 02:07:41  -137.814895c -7.43c -4.58c

Converged after 22 iterations.

Dipole moment: (-157.108142, -0.323721, -0.095940) |e|*Ang

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

Kinetic:       -242.160621
Potential:      +41.274732
External:        +0.000000
XC:             +67.565965
Entropy (-ST):   -2.530868
Local:           -3.229538
--------------------------
Free energy:   -139.080329
Extrapolated:  -137.814895

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40462    1.54971
  0   355     -0.38340    1.47140
  0   356     -0.34063    1.28949
  0   357     -0.31777    1.18169

  1   354     -0.33121    1.24579
  1   355     -0.31711    1.17849
  1   356     -0.30462    1.11741
  1   357     -0.28583    1.02401


Fermi level: -0.28102

No gap

Forces in eV/Ang:
  0 Pd   -0.01318    0.00151    0.02973
  1 Pd    0.00861    0.01477    0.06223
  2 Pd   -0.04566    0.01699   -0.00784
  3 Pd   -0.02576    0.02498    0.01000
  4 Pd    0.02646    0.00239   -0.07954
  5 Pd   -0.01810    0.01813   -0.09299
  6 Au   -0.04315    0.05148    0.06226
  7 Pd    0.05784    0.03978    0.08211
  8 Pd   -0.05258    0.02099   -0.01811
  9 Pd   -0.04975   -0.01708   -0.06425
 10 Pd    0.04152   -0.01902   -0.02032
 11 Pd   -0.02840   -0.04512   -0.04273
 12 Pd    0.00858    0.00669    0.06461
 13 Au    0.02368   -0.01080    0.08628
 14 Pd   -0.02104   -0.00914    0.11782
 15 Pd   -0.02305   -0.05003    0.06001
 16 Pd    0.00942    0.06150   -0.00786
 17 Pd    0.04567   -0.03410    0.07163
 18 Pd   -0.01347   -0.00189    0.05632
 19 Au   -0.01571   -0.00277    0.09758
 20 Au   -0.00045    0.04538    0.05990
 21 Au    0.02530   -0.00250    0.03669
 22 Pd    0.01889    0.03067   -0.04442
 23 Au   -0.00878    0.03357   -0.01744
 24 Pd    0.12557   -0.08086    0.03143
 25 Pd    0.01033   -0.03876    0.02776
 26 Au    0.02000   -0.01218   -0.05056
 27 Pd   -0.00871    0.01614    0.01785
 28 Pd   -0.02697   -0.02601   -0.08057
 29 Au   -0.00287    0.00712   -0.16722
 30 Pd   -0.07573   -0.03364    0.13732
 31 Au   -0.04587    0.03112    0.02746
 32 Pd    0.08030    0.02033   -0.08238
 33 Pd   -0.04329    0.03000   -0.00660
 34 Au   -0.02538   -0.01707   -0.10133
 35 Pd    0.06842    0.03059   -0.08811
 36 Pd   -0.00539    0.01616    0.00795
 37 Pd   -0.01757   -0.01471    0.08270
 38 Pd    0.03879    0.01733   -0.03540
 39 Pd    0.06683   -0.00466    0.00083
 40 Pd    0.02903   -0.05872   -0.07849
 41 Pd   -0.03953    0.00357   -0.18183
 42 Pd   -0.00072   -0.04042    0.01913
 43 Pd    0.04384    0.02245    0.05138
 44 Pd    0.01754   -0.07620    0.01223
 45 Pd    0.00139    0.00310    0.00224
 46 Au   -0.09970    0.05236    0.02108
 47 Pd   -0.02135   -0.02111   -0.04091

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.263936   -0.006036   10.093944    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074040    2.190957   10.059259    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603556    4.011529   10.827240    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.822449    1.841694   10.823455    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.222027    3.651462   11.563673    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467076    1.480600   11.570165    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.947533    3.293998   12.470908    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137206    1.112468   12.458275    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732393    2.906615   13.286108    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900246    0.727528   13.277472    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377116    2.580759   14.091963    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593814    0.375923   14.085804    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069669    2.199758   14.919664    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277294    0.000178   14.922357    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797069    1.827338   15.718012    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586579    4.039294   15.719096    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493485    1.453461   16.541684    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282638    3.644320   16.544626    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167184    1.064783   17.432448    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.972272    3.294134   17.470653    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.872124    0.708414   18.279962    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.688354    2.969295   18.261169    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.606352    0.349977   18.930641    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.395435    2.553767   19.027853    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.929780    4.349132   10.026412    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.703434    6.594514   10.048824    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.190729    8.442090   10.725823    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.335285    6.223990   10.833570    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.895763    8.116700   11.551698    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.034165    5.862226   11.450105    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548369    7.722496   12.461738    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.791861    5.515325   12.454477    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272124    7.310305   13.272104    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.513187    5.121869   13.286661    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.970576    6.972902   14.100358    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155330    4.758689   14.111861    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688979    6.586925   14.934701    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.884372    4.384450   14.937015    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379579    6.222166   15.738323    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172590    8.442808   15.740027    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.085386    5.857113   16.551343    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907736    8.052776   16.549007    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.796431    5.528084   17.418996    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580936    7.677171   17.450608    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472777    5.159648   18.163563    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.254846    7.326410   18.164316    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.136984    4.812179   19.047423    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973232    6.963637   18.928168    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:10:04  -138.410151  -2.27
iter:   2 02:11:43  -139.728965  -2.49  -2.35
iter:   3 02:13:23  -138.566745  -2.78  -2.17
iter:   4 02:15:02  -137.882515  -3.55  -2.35
iter:   5 02:16:39  -137.877042  -4.07  -3.05
iter:   6 02:18:18  -137.866790c -4.50  -3.03
iter:   7 02:19:57  -137.864662c -4.65  -3.23
iter:   8 02:21:36  -137.863641c -4.96  -3.35
iter:   9 02:23:15  -137.863097c -5.17  -3.48
iter:  10 02:24:54  -137.864286c -5.32  -3.59
iter:  11 02:26:32  -137.863034c -5.66  -3.59
iter:  12 02:28:11  -137.862856c -5.91  -3.76
iter:  13 02:29:50  -137.862890c -6.07  -3.83
iter:  14 02:31:29  -137.862715c -6.22  -3.96
iter:  15 02:33:08  -137.862593c -6.31  -4.09c
iter:  16 02:34:47  -137.862657c -6.64  -4.25c
iter:  17 02:36:26  -137.862517c -6.85  -4.18c
iter:  18 02:38:05  -137.862488c -7.10  -4.34c
iter:  19 02:39:44  -137.862482c -7.13  -4.42c
iter:  20 02:41:22  -137.862458c -7.31  -4.50c
iter:  21 02:43:01  -137.862461c -7.64c -4.64c

Converged after 21 iterations.

Dipole moment: (-156.820032, -0.140129, -0.092818) |e|*Ang

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

Kinetic:       -243.882210
Potential:      +42.618300
External:        +0.000000
XC:             +67.873957
Entropy (-ST):   -2.520946
Local:           -3.212034
--------------------------
Free energy:   -139.122934
Extrapolated:  -137.862461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41320    1.55436
  0   355     -0.38825    1.46206
  0   356     -0.34724    1.28660
  0   357     -0.32613    1.18711

  1   354     -0.33725    1.24015
  1   355     -0.32272    1.17057
  1   356     -0.31238    1.11998
  1   357     -0.29107    1.01405


Fermi level: -0.28827

No gap

Forces in eV/Ang:
  0 Pd    0.00392   -0.00440    0.00683
  1 Pd    0.01586    0.01920    0.01620
  2 Pd   -0.01610    0.04730    0.00572
  3 Pd   -0.05832   -0.01526    0.01399
  4 Pd    0.03442    0.02077   -0.02037
  5 Pd    0.01420   -0.01125   -0.01088
  6 Au    0.00632    0.02709    0.03557
  7 Pd    0.03310   -0.00780    0.06569
  8 Pd   -0.06363    0.00580    0.03058
  9 Pd   -0.01047    0.04254   -0.01357
 10 Pd    0.01082    0.01191   -0.02301
 11 Pd   -0.05028    0.03359   -0.03981
 12 Pd    0.02371    0.00598    0.07205
 13 Au    0.04769   -0.00713    0.06199
 14 Pd   -0.01831   -0.00739    0.04065
 15 Pd    0.01920   -0.02181    0.01153
 16 Pd    0.00377    0.02752   -0.03515
 17 Pd    0.04380    0.02725   -0.01267
 18 Pd    0.01801    0.01273    0.02664
 19 Au   -0.03181    0.02602    0.06940
 20 Au    0.02004    0.00751    0.01632
 21 Au    0.00052   -0.02656    0.02762
 22 Pd   -0.01898    0.01539   -0.00632
 23 Au   -0.01697    0.01657    0.02289
 24 Pd    0.05249   -0.02791   -0.00153
 25 Pd   -0.02295   -0.02575    0.00617
 26 Au   -0.01964   -0.00252   -0.02495
 27 Pd    0.01756    0.02729    0.00795
 28 Pd   -0.01792   -0.04318   -0.04966
 29 Au    0.03777   -0.02868   -0.09989
 30 Pd   -0.00922   -0.00806    0.07044
 31 Au   -0.03206   -0.01995    0.01009
 32 Pd    0.01543    0.03680   -0.05257
 33 Pd   -0.03556   -0.00551    0.01184
 34 Au   -0.02227   -0.00347   -0.06909
 35 Pd   -0.01169    0.00632   -0.05345
 36 Pd   -0.02094   -0.02385    0.04797
 37 Pd    0.00408   -0.01043    0.06261
 38 Pd    0.04608   -0.02516   -0.04368
 39 Pd    0.05557   -0.02864   -0.00566
 40 Pd    0.00136   -0.03771   -0.05707
 41 Pd   -0.03366   -0.01553   -0.08880
 42 Pd   -0.00883   -0.01204   -0.01531
 43 Pd   -0.01635   -0.00024   -0.01681
 44 Pd   -0.00025   -0.04243    0.01263
 45 Pd    0.04773    0.01783    0.00590
 46 Au   -0.02453    0.02496    0.00759
 47 Pd   -0.01541    0.00640   -0.02568

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.261267   -0.007373   10.109827    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076406    2.193534   10.072077    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602128    4.015497   10.828523    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816919    1.841596   10.826661    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.219941    3.653194   11.546323    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465911    1.482219   11.554545    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.944013    3.305696   12.481840    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138154    1.113211   12.472715    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.725773    2.906469   13.289890    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896148    0.730499   13.270021    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379787    2.582627   14.085985    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587784    0.379308   14.075245    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072540    2.200802   14.935978    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.284484   -0.001444   14.936350    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793435    1.825500   15.731731    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587972    4.034095   15.722743    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494944    1.459404   16.534909    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291756    3.643347   16.547191    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168188    1.062204   17.447112    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.967251    3.295841   17.499312    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.872625    0.710260   18.295745    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.688499    2.969360   18.274946    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.606707    0.351336   18.914938    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.394490    2.556974   19.031581    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.951760    4.334083   10.031947    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705833    6.589020   10.056055    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.190854    8.443350   10.707813    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.330366    6.228208   10.837643    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.893599    8.115619   11.529080    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.037265    5.857241   11.403775    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542008    7.725361   12.481279    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.781275    5.515498   12.460223    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278059    7.314444   13.257694    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.510185    5.121307   13.289288    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.966729    6.969145   14.078290    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155984    4.761469   14.098427    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688866    6.583311   14.944096    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.885556    4.381196   14.950997    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387402    6.218898   15.731333    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181913    8.441974   15.741766    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087546    5.846484   16.540261    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.906596    8.051249   16.528272    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.799067    5.528351   17.424333    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583220    7.675642   17.461167    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472526    5.153480   18.161506    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.258094    7.328336   18.160692    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.121795    4.825367   19.053616    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970075    6.963433   18.910024    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:45:23  -138.147406  -2.38
iter:   2 02:47:00  -138.829054  -2.79  -2.53
iter:   3 02:48:37  -138.267527  -3.06  -2.30
iter:   4 02:50:14  -137.895031  -3.78  -2.47
iter:   5 02:51:50  -137.891640  -4.33  -3.15
iter:   6 02:53:28  -137.886717c -4.54  -3.18
iter:   7 02:55:05  -137.885465c -4.81  -3.34
iter:   8 02:56:43  -137.884863c -5.14  -3.45
iter:   9 02:58:20  -137.885129c -5.29  -3.59
iter:  10 02:59:58  -137.885079c -5.44  -3.58
iter:  11 03:01:35  -137.884322c -5.78  -3.71
iter:  12 03:03:12  -137.884288c -6.08  -3.91
iter:  13 03:04:49  -137.884289c -6.12  -4.00
iter:  14 03:06:27  -137.884136c -6.39  -4.13c
iter:  15 03:08:04  -137.884106c -6.60  -4.24c
iter:  16 03:09:41  -137.884037c -6.83  -4.30c
iter:  17 03:11:18  -137.884076c -7.12  -4.33c
iter:  18 03:12:56  -137.884025c -7.27  -4.34c
iter:  19 03:14:34  -137.884050c -7.31  -4.46c
iter:  20 03:16:12  -137.884058c -7.36  -4.56c
iter:  21 03:17:49  -137.884079c -7.80c -4.67c

Converged after 21 iterations.

Dipole moment: (-156.647969, 0.045095, -0.091512) |e|*Ang

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

Kinetic:       -245.415069
Potential:      +43.852518
External:        +0.000000
XC:             +68.142663
Entropy (-ST):   -2.513036
Local:           -3.207672
--------------------------
Free energy:   -139.140597
Extrapolated:  -137.884079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42179    1.55917
  0   355     -0.39337    1.45383
  0   356     -0.35471    1.28785
  0   357     -0.33514    1.19579

  1   354     -0.34369    1.23655
  1   355     -0.32722    1.15744
  1   356     -0.32000    1.12202
  1   357     -0.29618    1.00354


Fermi level: -0.29547

No gap

Forces in eV/Ang:
  0 Pd    0.01457   -0.00640   -0.01457
  1 Pd    0.00607    0.01516   -0.00191
  2 Pd    0.01349    0.02392    0.03379
  3 Pd   -0.02812   -0.03373    0.02121
  4 Pd    0.03484    0.01576    0.03700
  5 Pd    0.00511   -0.00450    0.06119
  6 Au   -0.00774   -0.03641    0.01107
  7 Pd    0.02951    0.00608    0.01730
  8 Pd   -0.02809    0.01132    0.02910
  9 Pd   -0.00180    0.03515    0.03122
 10 Pd   -0.00298    0.00277   -0.01008
 11 Pd   -0.01697    0.03136   -0.00331
 12 Pd    0.02616    0.01424    0.02437
 13 Au    0.00717   -0.00625    0.02546
 14 Pd   -0.00322    0.00678    0.00156
 15 Pd    0.03017   -0.01404    0.00122
 16 Pd    0.00658    0.00152   -0.01884
 17 Pd    0.00148    0.02839   -0.03409
 18 Pd    0.01033    0.02707    0.00238
 19 Au   -0.00113    0.02941    0.04052
 20 Au    0.01574    0.00617   -0.02374
 21 Au   -0.01485   -0.01537    0.00000
 22 Pd   -0.02431    0.00486    0.01928
 23 Au   -0.01553   -0.00154    0.01818
 24 Pd   -0.01687    0.01303   -0.04685
 25 Pd   -0.02943   -0.00208    0.00404
 26 Au   -0.02626   -0.01733    0.01201
 27 Pd    0.03909    0.02009    0.00462
 28 Pd   -0.00429   -0.03550    0.00626
 29 Au    0.01482   -0.00971   -0.03477
 30 Pd    0.00211   -0.02718    0.00239
 31 Au    0.04292   -0.01100    0.00172
 32 Pd   -0.01272    0.01787   -0.00747
 33 Pd   -0.03664    0.00157   -0.00390
 34 Au   -0.02301    0.02060   -0.01349
 35 Pd   -0.03339   -0.00278   -0.02140
 36 Pd   -0.01750   -0.01143    0.01067
 37 Pd   -0.00428   -0.00349    0.03481
 38 Pd    0.02055   -0.01913   -0.02384
 39 Pd    0.03830   -0.04323   -0.02926
 40 Pd    0.00068    0.00714   -0.03697
 41 Pd   -0.02408   -0.01680   -0.01197
 42 Pd   -0.01693   -0.01899   -0.02026
 43 Pd   -0.02283   -0.00931   -0.05917
 44 Pd   -0.00450   -0.00348    0.00337
 45 Pd    0.03044    0.00648   -0.00555
 46 Au    0.02238   -0.00078    0.00942
 47 Pd    0.00058    0.00866    0.00159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.262475   -0.008131   10.109783    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077241    2.195447   10.073003    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603501    4.018103   10.832137    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813463    1.838027   10.829256    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.223545    3.655099   11.548491    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466294    1.482074   11.559384    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.942976    3.304463   12.484429    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141414    1.113676   12.476278    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721902    2.908162   13.292896    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895148    0.733896   13.271838    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379874    2.582646   14.084110    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585919    0.382457   14.073593    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075552    2.202362   14.940692    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.285752   -0.002313   14.940543    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792583    1.826141   15.734761    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591138    4.031733   15.723837    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495649    1.460503   16.532527    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292879    3.645942   16.544785    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169423    1.064993   17.448798    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.966858    3.298699   17.506479    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.874529    0.711822   18.294370    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.686830    2.967443   18.275832    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.604180    0.352085   18.915221    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.392800    2.557411   19.033480    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.952323    4.333791   10.027675    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.702993    6.588282   10.056740    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.188277    8.441595   10.707719    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.333993    6.230798   10.838569    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.892419    8.111352   11.527764    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.039940    5.855630   11.396274    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541536    7.722985   12.484274    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.783057    5.514278   12.461905    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.277848    7.316827   13.254865    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505954    5.121597   13.289002    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.964127    6.969955   14.072674    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153445    4.761832   14.093767    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.687007    6.582021   14.945795    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.884981    4.380700   14.955659    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390290    6.216883   15.728295    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186722    8.437691   15.739277    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087760    5.845772   16.535487    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903924    8.049845   16.524983    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.797503    5.526024   17.422840    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581279    7.674628   17.455953    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472313    5.152174   18.161673    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.261492    7.329037   18.159677    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.122216    4.826651   19.055048    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.969847    6.964140   18.908416    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:20:12  -137.938708  -3.35
iter:   2 03:21:52  -138.071050  -3.58  -2.88
iter:   3 03:23:31  -137.985925c -3.81  -2.62
iter:   4 03:25:11  -137.891714c -4.44  -2.75
iter:   5 03:26:50  -137.890000c -5.36  -3.42
iter:   6 03:28:28  -137.889428c -5.40  -3.59
iter:   7 03:30:09  -137.889267c -5.61  -3.76
iter:   8 03:31:49  -137.889326c -6.00  -3.90
iter:   9 03:33:28  -137.889339c -6.22  -4.00c
iter:  10 03:35:08  -137.889476c -6.50  -4.00
iter:  11 03:36:47  -137.889300c -6.53  -4.06c
iter:  12 03:38:27  -137.889253c -6.79  -4.30c
iter:  13 03:40:07  -137.889217c -7.16  -4.43c
iter:  14 03:41:48  -137.889167c -7.14  -4.54c
iter:  15 03:43:27  -137.889169c -7.21  -4.70c
iter:  16 03:45:06  -137.889147c -7.74c -4.77c

Converged after 16 iterations.

Dipole moment: (-156.708971, 0.153407, -0.091777) |e|*Ang

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

Kinetic:       -245.356677
Potential:      +43.796317
External:        +0.000000
XC:             +68.133662
Entropy (-ST):   -2.513086
Local:           -3.205905
--------------------------
Free energy:   -139.145690
Extrapolated:  -137.889147

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42197    1.55974
  0   355     -0.39347    1.45418
  0   356     -0.35526    1.29030
  0   357     -0.33617    1.20068

  1   354     -0.34418    1.23880
  1   355     -0.32612    1.15201
  1   356     -0.31973    1.12065
  1   357     -0.29611    1.00313


Fermi level: -0.29548

No gap

Forces in eV/Ang:
  0 Pd   -0.00109    0.00090    0.00419
  1 Pd    0.00356    0.00302    0.00056
  2 Pd    0.00678    0.00176    0.02116
  3 Pd   -0.00647   -0.01235    0.01906
  4 Pd    0.01004    0.00888    0.02155
  5 Pd    0.00046   -0.00344    0.03995
  6 Au    0.01001   -0.00728   -0.00414
  7 Pd    0.00433   -0.00466    0.00770
  8 Pd   -0.01366    0.00559    0.02338
  9 Pd    0.00344    0.01553    0.02283
 10 Pd    0.00196    0.00311    0.00078
 11 Pd   -0.00789    0.00934    0.00813
 12 Pd    0.00793    0.00487    0.02548
 13 Au    0.00998    0.00071    0.00004
 14 Pd    0.00054    0.00704    0.00150
 15 Pd    0.01214   -0.00134    0.00099
 16 Pd    0.00025   -0.00437    0.00532
 17 Pd    0.00337    0.01282   -0.01053
 18 Pd    0.00868    0.01103    0.00033
 19 Au   -0.00863    0.02195    0.02610
 20 Au   -0.00075   -0.00570   -0.02374
 21 Au    0.00342   -0.00050   -0.00031
 22 Pd   -0.00643   -0.00521   -0.00043
 23 Au   -0.01151    0.00110   -0.00340
 24 Pd   -0.00018   -0.00189   -0.01785
 25 Pd   -0.00754   -0.00114    0.00664
 26 Au   -0.00860   -0.00214    0.00772
 27 Pd    0.00802    0.00461   -0.00363
 28 Pd   -0.00380   -0.01129    0.00156
 29 Au    0.01747   -0.00829   -0.02227
 30 Pd    0.00526   -0.00011   -0.00414
 31 Au    0.00855   -0.02095   -0.00640
 32 Pd   -0.01425    0.00398    0.00005
 33 Pd   -0.00730    0.00076    0.00740
 34 Au   -0.00140    0.00511   -0.00896
 35 Pd   -0.02022   -0.00029   -0.01304
 36 Pd   -0.01214   -0.00827    0.00502
 37 Pd   -0.00341    0.00004    0.01483
 38 Pd    0.00169   -0.00953   -0.00911
 39 Pd    0.00589   -0.01240   -0.01161
 40 Pd   -0.00119    0.00234   -0.01373
 41 Pd   -0.00417   -0.00704   -0.00345
 42 Pd   -0.00392   -0.00775   -0.00711
 43 Pd   -0.00990   -0.00700   -0.03313
 44 Pd   -0.00292    0.00629   -0.00558
 45 Pd    0.00605    0.00635   -0.02120
 46 Au    0.01390    0.00095   -0.00110
 47 Pd    0.00395    0.00361   -0.00591

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    33.447    33.447   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    167.488   167.488   1.2% |
Hamiltonian:                                22.782     0.122   0.0% |
 Atomic:                                     3.037     1.218   0.0% |
  XC Correction:                             1.819     1.819   0.0% |
 Calculate atomic Hamiltonians:             13.296    13.296   0.1% |
 Communicate:                                0.024     0.024   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.091     0.091   0.0% |
 XC 3D grid:                                 6.210     6.210   0.0% |
LCAO initialization:                       128.013     0.412   0.0% |
 LCAO eigensolver:                           7.893     0.002   0.0% |
  Calculate projections:                     0.072     0.072   0.0% |
  DenseAtomicCorrection:                     0.069     0.069   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.490     0.490   0.0% |
  Potential matrix:                          7.206     7.206   0.1% |
  Sum over cells:                            0.048     0.048   0.0% |
 LCAO to grid:                             117.759   117.759   0.8% |
 Set positions (LCAO WFS):                   1.948     0.438   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.015     1.015   0.0% |
  ST tci:                                    0.394     0.394   0.0% |
  mktci:                                     0.098     0.098   0.0% |
PWDescriptor:                                0.622     0.622   0.0% |
Redistribute:                                0.046     0.046   0.0% |
SCF-cycle:                               13652.931   248.254   1.8% ||
 Davidson:                               11978.665  2432.655  17.3% |------|
  Apply H:                                1000.294   985.437   7.0% |--|
   HMM T:                                   14.857    14.857   0.1% |
  Subspace diag:                          1975.922     0.044   0.0% |
   calc_h_matrix:                         1372.827   363.659   2.6% ||
    Apply H:                              1009.168   991.958   7.1% |--|
     HMM T:                                 17.210    17.210   0.1% |
   diagonalize:                             29.250    29.250   0.2% |
   rotate_psi:                             573.801   573.801   4.1% |-|
  calc. matrices:                         4312.212  2301.725  16.4% |------|
   Apply H:                               2010.487  1979.220  14.1% |-----|
    HMM T:                                  31.267    31.267   0.2% |
  diagonalize:                            1143.066  1143.066   8.1% |--|
  rotate_psi:                             1114.516  1114.516   7.9% |--|
 Density:                                  870.099     0.009   0.0% |
  Atomic density matrices:                   2.101     2.101   0.0% |
  Mix:                                     321.233   321.233   2.3% ||
  Multipole moments:                         0.187     0.187   0.0% |
  Pseudo density:                          546.569   546.561   3.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              509.977     2.618   0.0% |
  Atomic:                                   70.600    32.098   0.2% |
   XC Correction:                           38.501    38.501   0.3% |
  Calculate atomic Hamiltonians:           294.605   294.605   2.1% ||
  Communicate:                               2.230     2.230   0.0% |
  Poisson:                                   1.568     1.568   0.0% |
  XC 3D grid:                              138.357   138.357   1.0% |
 Orthonormalize:                            45.935     0.003   0.0% |
  calc_s_matrix:                             7.782     7.782   0.1% |
  inverse-cholesky:                          0.575     0.575   0.0% |
  projections:                              24.943    24.943   0.2% |
  rotate_psi_s:                             12.632    12.632   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      59.364    59.364   0.4% |
-------------------------------------------------------------------
Total:                                             14064.695 100.0%

Memory usage: 1.32 GiB
Date: Thu Mar 23 03:45:35 2023
