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

User:   lacmarco@node036.cluster
Date:   Thu Mar 23 09:39:31 2023
Arch:   x86_64
Pid:    67610
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: 222.84 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             Au              
             Pd     Pd      Pd     Au             
              Pd      Pd     Au                   
        Pd             Au             Au          
                APd            PAu                
          Pd             Pd             Pd        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                APd    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 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 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     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 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 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 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    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 09:43:17  -176.319841
iter:   2 09:44:44  -168.160625  -1.31  -1.21
iter:   3 09:46:06  -179.364231  -1.48  -1.26
iter:   4 09:47:25  -158.490492  -1.46  -1.22
iter:   5 09:48:43  -149.060068  -0.64  -1.33
iter:   6 09:50:03  -143.382364  -1.64  -1.67
iter:   7 09:51:37  -140.080823  -2.12  -1.79
iter:   8 09:52:59  -139.501015  -1.87  -1.83
iter:   9 09:54:22  -138.474634  -2.46  -1.91
iter:  10 09:55:45  -137.346387  -2.47  -1.96
iter:  11 09:57:06  -137.046841  -2.56  -2.06
iter:  12 09:58:43  -136.830577  -3.21  -2.24
iter:  13 10:00:09  -136.834829c -3.30  -2.31
iter:  14 10:01:32  -136.877808c -3.07  -2.37
iter:  15 10:02:56  -136.743138c -3.28  -2.38
iter:  16 10:04:30  -136.564790c -3.66  -2.46
iter:  17 10:05:58  -136.537952c -3.98  -2.74
iter:  18 10:07:24  -136.517568c -3.88  -2.81
iter:  19 10:08:50  -136.519620c -3.98  -3.04
iter:  20 10:10:16  -136.513504c -4.71  -3.18
iter:  21 10:11:42  -136.516301c -5.12  -3.21
iter:  22 10:13:08  -136.512252c -5.10  -3.31
iter:  23 10:14:32  -136.511436c -5.23  -3.36
iter:  24 10:15:58  -136.511815c -5.63  -3.61
iter:  25 10:17:43  -136.512146c -6.10  -3.71
iter:  26 10:19:18  -136.510993c -6.06  -3.76
iter:  27 10:20:46  -136.512282c -5.99  -3.71
iter:  28 10:22:13  -136.511454c -6.23  -3.89
iter:  29 10:23:35  -136.511665c -6.53  -4.06c
iter:  30 10:24:59  -136.511477c -6.73  -4.19c
iter:  31 10:26:21  -136.511412c -6.91  -4.36c
iter:  32 10:27:44  -136.511110c -6.94  -4.50c
iter:  33 10:29:17  -136.511481c -7.50c -4.40c

Converged after 33 iterations.

Dipole moment: (-155.889614, 1.158008, -0.036437) |e|*Ang

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

Kinetic:       -218.991942
Potential:      +22.918032
External:        +0.000000
XC:             +64.068507
Entropy (-ST):   -2.534841
Local:           -3.238658
--------------------------
Free energy:   -137.778902
Extrapolated:  -136.511481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.36469    1.54594
  0   355     -0.34512    1.47360
  0   356     -0.32837    1.40613
  0   357     -0.30338    1.29678

  1   354     -0.30618    1.30953
  1   355     -0.29578    1.26178
  1   356     -0.27328    1.15428
  1   357     -0.24458    1.01199


Fermi level: -0.24218

No gap

Forces in eV/Ang:
  0 Pd    0.05671   -0.03364    0.44782
  1 Pd    0.07669   -0.06779    0.48102
  2 Au    0.00653   -0.15624   -0.56438
  3 Pd   -0.13568   -0.07318    0.11083
  4 Pd    0.23187   -0.12749   -0.32736
  5 Pd    0.04738   -0.13571   -0.20576
  6 Pd   -0.12025   -0.01905   -0.22946
  7 Pd   -0.08813    0.19535   -0.13489
  8 Pd   -0.08956   -0.43040   -0.09323
  9 Pd    0.12809    0.08679   -0.00013
 10 Pd    0.17420   -0.26719    0.00768
 11 Pd    0.00748    0.19738   -0.15043
 12 Pd   -0.11295   -0.11533   -0.44359
 13 Pd   -0.05026    0.17445   -0.16184
 14 Pd   -0.01674   -0.24555   -0.13044
 15 Au    0.38548   -0.43961    0.21428
 16 Pd    0.04459   -0.04186    0.08132
 17 Pd   -0.05403    0.00119   -0.11560
 18 Au   -0.09050   -0.24756    0.59848
 19 Au    0.07886   -0.23709    0.74916
 20 Pd    0.12924   -0.10236    0.04974
 21 Pd    0.20016   -0.20943    0.15000
 22 Pd   -0.05026    0.17846   -0.34319
 23 Pd   -0.22379    0.02644   -0.28810
 24 Pd   -0.05869   -0.08126    0.43507
 25 Pd    0.03216    0.09064    0.41316
 26 Pd    0.02121    0.08650    0.01210
 27 Pd    0.05520    0.13625   -0.16381
 28 Pd   -0.02550    0.05361   -0.25157
 29 Pd    0.07474   -0.05935   -0.37948
 30 Pd   -0.22271    0.29453   -0.35694
 31 Pd   -0.37869    0.16270   -0.34244
 32 Au    0.20101    0.17079   -0.01298
 33 Au    0.22986   -0.10916   -0.12423
 34 Pd   -0.13282    0.11118   -0.17868
 35 Pd    0.09111   -0.15305    0.08802
 36 Au    0.14569    0.53251   -0.34560
 37 Au   -0.43145   -0.18792   -0.60775
 38 Pd    0.24365    0.16038    0.31428
 39 Pd   -0.05337    0.01967   -0.05111
 40 Pd   -0.27709    0.14415   -0.03903
 41 Au   -0.15439    0.31062    0.19974
 42 Au    0.13499    0.04666    1.24730
 43 Pd    0.26647    0.02926    0.42940
 44 Pd    0.04685    0.03323    0.06136
 45 Pd   -0.02240    0.01358   -0.11322
 46 Au   -0.15765    0.14036    0.17111
 47 Pd   -0.14528    0.12821   -0.17851

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286557   -0.003364   10.044782    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083741    2.191866   10.048102    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588759    4.015225   10.762949    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779352    1.824886   10.830470    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.304072    3.651659   11.606037    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490438    1.452192   11.618197    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961641    3.296062   12.435214    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169666    1.118857   12.444671    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681557    2.888487   13.268224    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908137    0.741561   13.277534    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400713    2.538367   14.097701    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588854    0.386178   14.081890    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064777    2.187112   14.871961    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275860    0.017445   14.900136    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791246    1.807649   15.722662    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.626654    3.986888   15.757134    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490159    1.461578   16.563225    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.275483    3.664528   16.543533    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.169429    1.074566   17.434327    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.981551    3.274258   17.449395    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908251    0.722645   18.198841    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710530    2.910583   18.208866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583081    0.384287   18.978934    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.360914    2.567730   18.984442    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865389    4.389164   10.043507    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669660    6.605000   10.041316    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180600    8.436789   10.820597    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388813    6.243119   10.803005    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868708    8.067059   11.613617    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083546    5.857119   11.600826    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541766    7.724710   12.422466    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.730983    5.512882   12.423916    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.300987    7.345896   13.276248    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.508685    5.119255   13.265124    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960383    6.973494   14.079065    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187590    4.748426   14.105735    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.681013    6.649186   14.881759    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.828113    4.378499   14.855545    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.407658    6.245532   15.767134    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173142    8.430106   15.730595    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.048363    5.877469   16.551190    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.855819    8.092760   16.575067    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.782350    5.501279   17.499210    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.590685    7.698183   17.417419    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490385    5.133495   18.200003    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278646    7.330174   18.182544    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.162714    4.777767   19.030364    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.959137    6.975197   18.995402    ( 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 10:30:56  -153.890707  -1.14
iter:   2 10:32:08  -216.419660  -0.86  -1.65
iter:   3 10:33:31  -145.457039  -1.50  -1.30
iter:   4 10:34:58  -138.797271  -1.98  -1.87
iter:   5 10:36:23  -137.712874  -2.66  -2.18
iter:   6 10:37:47  -137.142978  -2.42  -2.32
iter:   7 10:39:19  -137.117632  -3.39  -2.51
iter:   8 10:40:52  -137.158397c -3.60  -2.55
iter:   9 10:42:30  -137.013067c -3.50  -2.51
iter:  10 10:43:53  -136.995250c -4.04  -2.79
iter:  11 10:45:18  -136.988504c -4.45  -2.90
iter:  12 10:46:43  -136.981063c -4.43  -2.98
iter:  13 10:48:07  -136.979945c -4.53  -3.10
iter:  14 10:49:32  -136.984439c -4.74  -3.26
iter:  15 10:50:57  -136.985744c -5.02  -3.11
iter:  16 10:52:23  -136.979263c -5.30  -3.29
iter:  17 10:54:12  -136.979213c -5.16  -3.46
iter:  18 10:55:49  -136.978791c -5.45  -3.54
iter:  19 10:57:23  -136.979192c -5.74  -3.72
iter:  20 10:58:47  -136.978289c -6.16  -3.80
iter:  21 11:00:13  -136.979849c -5.97  -3.82
iter:  22 11:01:37  -136.978445c -6.30  -3.81
iter:  23 11:03:01  -136.978530c -6.50  -4.07c
iter:  24 11:04:25  -136.978615c -6.73  -4.14c
iter:  25 11:05:49  -136.978705c -7.09  -4.17c
iter:  26 11:07:18  -136.978312c -7.10  -4.22c
iter:  27 11:08:42  -136.978800c -7.19  -4.25c
iter:  28 11:10:06  -136.978482c -7.21  -4.30c
iter:  29 11:11:57  -136.978565c -7.36  -4.48c
iter:  30 11:13:49  -136.978613c -7.64c -4.62c

Converged after 30 iterations.

Dipole moment: (-160.338723, 1.096708, -0.041848) |e|*Ang

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

Kinetic:       -230.013433
Potential:      +32.253412
External:        +0.000000
XC:             +65.247129
Entropy (-ST):   -2.535431
Local:           -3.198006
--------------------------
Free energy:   -138.246328
Extrapolated:  -136.978613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.37414    1.54491
  0   355     -0.34980    1.45373
  0   356     -0.33346    1.38650
  0   357     -0.30975    1.28135

  1   354     -0.31685    1.31372
  1   355     -0.30414    1.25532
  1   356     -0.28003    1.13965
  1   357     -0.25470    1.01388


Fermi level: -0.25192

No gap

Forces in eV/Ang:
  0 Pd    0.07945    0.01319    0.17135
  1 Pd    0.05525   -0.06851    0.16598
  2 Au    0.09665   -0.09974   -0.21151
  3 Pd   -0.00371   -0.06675    0.00493
  4 Pd   -0.02701    0.04061   -0.22997
  5 Pd   -0.04529    0.07850   -0.20588
  6 Pd   -0.07323   -0.02563   -0.11069
  7 Pd   -0.03118    0.01538   -0.00498
  8 Pd    0.07759    0.04103   -0.10432
  9 Pd    0.00298    0.00561   -0.04110
 10 Pd    0.02252   -0.05699   -0.12993
 11 Pd   -0.02414    0.07339   -0.07083
 12 Pd   -0.02508   -0.12588    0.06057
 13 Pd    0.05704    0.07540   -0.00533
 14 Pd   -0.14107    0.10006   -0.01891
 15 Au   -0.28960    0.19017   -0.08853
 16 Pd    0.13756   -0.18429   -0.05725
 17 Pd    0.27970   -0.10791    0.00984
 18 Au    0.05060   -0.00572    0.26052
 19 Au    0.05226   -0.02111    0.22534
 20 Pd   -0.03380   -0.02241    0.10100
 21 Pd    0.03125   -0.07174    0.08664
 22 Pd    0.00882    0.08265   -0.07524
 23 Pd   -0.11410    0.07610   -0.12577
 24 Pd   -0.04453   -0.08662    0.14397
 25 Pd    0.02349    0.03069    0.16483
 26 Pd    0.05080    0.00567    0.00669
 27 Pd    0.06052    0.00124   -0.04255
 28 Pd   -0.11395    0.09464   -0.19318
 29 Pd   -0.11585    0.03010   -0.24968
 30 Pd   -0.00369    0.04774   -0.05227
 31 Pd    0.01715    0.02583   -0.02621
 32 Au   -0.05670    0.00913   -0.07062
 33 Au   -0.03578   -0.08045   -0.07972
 34 Pd    0.04213    0.07055   -0.03291
 35 Pd   -0.13150   -0.00044   -0.09190
 36 Au   -0.04806   -0.17151    0.14054
 37 Au    0.23632    0.07865    0.24812
 38 Pd   -0.08292    0.06687   -0.02312
 39 Pd   -0.09378    0.13667   -0.01612
 40 Pd    0.18200   -0.10350   -0.01036
 41 Au    0.13857   -0.22185   -0.13750
 42 Au    0.05504   -0.04195    0.28527
 43 Pd    0.00384   -0.06386    0.19566
 44 Pd    0.04439    0.03019    0.09188
 45 Pd    0.02949    0.00956    0.07088
 46 Au   -0.11856    0.08810    0.07805
 47 Pd   -0.17736    0.10550   -0.01524

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296764   -0.002644   10.074163    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091682    2.182637   10.077630    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.599762    4.000487   10.726421    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775865    1.815733   10.833533    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.306287    3.653335   11.572799    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.486424    1.457937   11.590417    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950695    3.292753   12.417589    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164170    1.125006   12.441059    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688245    2.883354   13.254398    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911371    0.744154   13.272915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407184    2.525918   14.083282    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586312    0.398888   14.070530    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059404    2.170364   14.868724    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281129    0.029862   14.895875    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775024    1.813329   15.717586    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.602853    3.998297   15.752041    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506618    1.439932   16.558635    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305674    3.652434   16.542022    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.173064    1.068320   17.477132    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.989205    3.266521   17.491659    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907380    0.717812   18.211310    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.718570    2.897786   18.221992    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582934    0.397608   18.962716    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343034    2.576876   18.963796    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859059    4.377596   10.069524    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673027    6.610498   10.069179    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186785    8.439384   10.821622    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396859    6.246341   10.794519    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855333    8.078901   11.586227    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072226    5.859156   11.564195    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536312    7.736738   12.408516    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.724338    5.519465   12.413222    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.299168    7.350787   13.268023    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.509869    5.107749   13.253359    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.962108    6.983934   14.071325    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174883    4.744913   14.097405    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.678913    6.641975   14.889721    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.844890    4.383079   14.869658    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.403859    6.256672   15.771651    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161402    8.445901   15.727627    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.062533    5.869107   16.549143    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.867887    8.074874   16.564144    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.791588    5.497623   17.559479    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.597147    7.691674   17.449113    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496430    5.137638   18.211711    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281450    7.331556   18.187943    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.145830    4.790838   19.043002    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.935929    6.989948   18.989651    ( 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 11:16:12  -143.963508  -1.72
iter:   2 11:17:37  -180.062804  -1.22  -1.84
iter:   3 11:19:03  -141.225055  -1.81  -1.47
iter:   4 11:20:26  -137.641700  -2.33  -2.06
iter:   5 11:21:50  -137.298015  -3.13  -2.50
iter:   6 11:23:14  -137.196726  -3.43  -2.63
iter:   7 11:24:39  -137.209891c -3.54  -2.73
iter:   8 11:26:02  -137.135542c -4.49  -2.68
iter:   9 11:27:25  -137.121086c -4.04  -2.93
iter:  10 11:28:51  -137.119084c -4.47  -3.12
iter:  11 11:30:20  -137.115977c -5.07  -3.23
iter:  12 11:31:33  -137.114462c -5.00  -3.32
iter:  13 11:32:46  -137.133421c -4.99  -3.35
iter:  14 11:33:59  -137.113748c -4.95  -3.13
iter:  15 11:35:11  -137.113569c -5.62  -3.51
iter:  16 11:36:25  -137.113621c -5.92  -3.62
iter:  17 11:37:38  -137.113473c -5.70  -3.75
iter:  18 11:38:51  -137.113729c -6.13  -3.87
iter:  19 11:40:04  -137.113990c -6.16  -4.04c
iter:  20 11:41:18  -137.113264c -6.72  -4.11c
iter:  21 11:42:30  -137.113874c -6.67  -4.04c
iter:  22 11:43:44  -137.113677c -6.66  -4.19c
iter:  23 11:44:57  -137.113570c -7.10  -4.34c
iter:  24 11:46:10  -137.113593c -7.22  -4.39c
iter:  25 11:47:23  -137.113582c -7.16  -4.45c
iter:  26 11:48:35  -137.114011c -7.20  -4.59c
iter:  27 11:49:49  -137.113652c -7.55c -4.44c

Converged after 27 iterations.

Dipole moment: (-160.695763, 0.194898, -0.044963) |e|*Ang

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

Kinetic:       -233.662175
Potential:      +35.127640
External:        +0.000000
XC:             +65.926550
Entropy (-ST):   -2.527055
Local:           -3.242140
--------------------------
Free energy:   -138.377180
Extrapolated:  -137.113652

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38273    1.53950
  0   355     -0.35800    1.44609
  0   356     -0.34096    1.37532
  0   357     -0.31786    1.27211

  1   354     -0.32618    1.31014
  1   355     -0.31094    1.23976
  1   356     -0.28816    1.12991
  1   357     -0.26528    1.01622


Fermi level: -0.26204

No gap

Forces in eV/Ang:
  0 Pd    0.07643    0.01932   -0.03273
  1 Pd    0.02271   -0.07390   -0.08206
  2 Au    0.04579   -0.00731   -0.12858
  3 Pd    0.05892   -0.00497   -0.06572
  4 Pd   -0.08735    0.07262   -0.14981
  5 Pd   -0.04515    0.06835   -0.14829
  6 Pd   -0.00057    0.08303    0.22831
  7 Pd   -0.01518   -0.02141    0.08533
  8 Pd    0.02672    0.14628   -0.08665
  9 Pd   -0.03725    0.00446   -0.00867
 10 Pd   -0.07097    0.08904   -0.05062
 11 Pd    0.00866   -0.04296   -0.03316
 12 Pd    0.05592    0.07911    0.10727
 13 Pd   -0.02556   -0.08456    0.05244
 14 Pd   -0.02144    0.02821    0.06996
 15 Au    0.02056    0.02661    0.03715
 16 Pd    0.03379    0.00934   -0.14985
 17 Pd    0.04996   -0.04097   -0.04396
 18 Au    0.04455    0.01873    0.15004
 19 Au    0.02775    0.04347    0.12523
 20 Pd    0.02177   -0.02574    0.01750
 21 Pd   -0.01305    0.00643   -0.02151
 22 Pd   -0.01328   -0.01420   -0.00564
 23 Pd   -0.03455    0.07887   -0.03567
 24 Pd    0.02678   -0.05893   -0.02616
 25 Pd    0.02530   -0.02849    0.00366
 26 Pd    0.02643   -0.03546   -0.03266
 27 Pd    0.00621   -0.04832   -0.02751
 28 Pd   -0.05256    0.02309   -0.09313
 29 Pd   -0.07410    0.04848   -0.09691
 30 Pd   -0.02503   -0.04163    0.19706
 31 Pd    0.03607   -0.01095    0.11118
 32 Au   -0.06712   -0.05531   -0.01850
 33 Au   -0.08587   -0.00494   -0.08590
 34 Pd    0.00589   -0.02496   -0.06221
 35 Pd    0.03898    0.01539   -0.07188
 36 Au    0.03610   -0.05409    0.05448
 37 Au   -0.01576    0.02368    0.11151
 38 Pd   -0.04458   -0.03032   -0.05653
 39 Pd    0.01035    0.00748    0.04336
 40 Pd    0.11339   -0.08452   -0.02335
 41 Au    0.02713   -0.08696   -0.09452
 42 Au    0.00007   -0.04016    0.18954
 43 Pd   -0.01864   -0.05905    0.09249
 44 Pd    0.02618   -0.01859   -0.00004
 45 Pd    0.02631   -0.01020    0.04280
 46 Au   -0.04757    0.04142    0.03842
 47 Pd   -0.09489    0.06929    0.02384

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.311430   -0.000072   10.085119    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098473    2.168598   10.082356    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.610237    3.992406   10.690189    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781198    1.810858   10.826917    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.297478    3.662591   11.537031    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479233    1.468152   11.558021    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945305    3.302351   12.439139    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159246    1.126216   12.449867    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693675    2.897191   13.236641    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908759    0.746499   13.269944    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401742    2.530635   14.070941    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586530    0.399824   14.060383    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063789    2.173349   14.877999    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279372    0.024948   14.899821    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765654    1.817247   15.723810    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.599491    4.002616   15.756795    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517959    1.432320   16.537560    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323731    3.642237   16.534599    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.179662    1.066274   17.518975    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.996572    3.267273   17.531255    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911027    0.711621   18.218959    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.721678    2.891850   18.225548    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580684    0.402455   18.952701    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.329523    2.591195   18.948506    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859644    4.364517   10.079927    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677990    6.609628   10.084094    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192914    8.436410   10.817777    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401312    6.242320   10.786141    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.842864    8.087080   11.560943    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058540    5.865913   11.533700    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.528958    7.738401   12.426273    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.723339    5.521964   12.420941    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.291209    7.346781   13.262218    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.500835    5.101650   13.236250    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.962451    6.985648   14.058492    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175850    4.744293   14.085302    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.684124    6.636428   14.897192    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.845745    4.386448   14.884930    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.398483    6.258363   15.768546    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157718    8.453267   15.731806    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080864    5.855781   16.544900    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.874940    8.058885   16.548949    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.796363    5.491232   17.618912    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.599449    7.681499   17.477501    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.502686    5.137069   18.216821    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285868    7.330854   18.194808    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.131533    4.802673   19.054527    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.912949    7.006051   18.989063    ( 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 11:51:34  -138.932433  -2.01
iter:   2 11:52:48  -146.369014  -1.91  -2.13
iter:   3 11:53:59  -138.353128  -2.33  -1.84
iter:   4 11:55:12  -137.263808  -3.06  -2.28
iter:   5 11:56:24  -137.226725  -3.54  -2.78
iter:   6 11:57:37  -137.201582c -4.06  -2.85
iter:   7 11:58:51  -137.192611c -4.49  -3.04
iter:   8 12:00:05  -137.190004c -4.42  -3.15
iter:   9 12:01:19  -137.188710c -4.95  -3.30
iter:  10 12:02:32  -137.192873c -5.13  -3.35
iter:  11 12:03:45  -137.187829c -5.29  -3.38
iter:  12 12:04:59  -137.187439c -5.21  -3.60
iter:  13 12:06:12  -137.187714c -5.89  -3.76
iter:  14 12:07:26  -137.187082c -5.98  -3.87
iter:  15 12:08:33  -137.187318c -5.93  -3.90
iter:  16 12:09:37  -137.187336c -6.40  -4.12c
iter:  17 12:10:46  -137.187286c -6.64  -4.18c
iter:  18 12:12:10  -137.187375c -6.79  -4.29c
iter:  19 12:13:35  -137.187084c -6.97  -4.38c
iter:  20 12:14:59  -137.187382c -7.22  -4.36c
iter:  21 12:16:25  -137.187300c -7.50c -4.48c

Converged after 21 iterations.

Dipole moment: (-161.009127, -0.005565, -0.044886) |e|*Ang

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

Kinetic:       -238.253843
Potential:      +38.818153
External:        +0.000000
XC:             +66.742093
Entropy (-ST):   -2.513230
Local:           -3.237087
--------------------------
Free energy:   -138.443915
Extrapolated:  -137.187300

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39040    1.53038
  0   355     -0.36647    1.43903
  0   356     -0.34924    1.36691
  0   357     -0.32680    1.26609

  1   354     -0.33652    1.31065
  1   355     -0.32008    1.23462
  1   356     -0.29593    1.11779
  1   357     -0.27646    1.02098


Fermi level: -0.27227

No gap

Forces in eV/Ang:
  0 Pd    0.02756   -0.02274   -0.02106
  1 Pd    0.03190   -0.01805   -0.02497
  2 Au   -0.02647    0.05559   -0.09130
  3 Pd   -0.00103    0.04706   -0.04215
  4 Pd    0.00895   -0.00425   -0.06208
  5 Pd    0.02088   -0.02762   -0.04785
  6 Pd   -0.01477    0.03158    0.07359
  7 Pd   -0.00655    0.02241    0.05836
  8 Pd   -0.03732    0.06316   -0.00747
  9 Pd   -0.02688    0.01959    0.00426
 10 Pd   -0.02653    0.06676   -0.05116
 11 Pd   -0.03218   -0.00442   -0.05489
 12 Pd   -0.00433    0.04287    0.10671
 13 Pd    0.01680   -0.02008    0.09249
 14 Pd    0.06608    0.00386    0.03720
 15 Au    0.06264   -0.01711    0.03714
 16 Pd   -0.01366    0.02578   -0.05876
 17 Pd   -0.01751    0.01706   -0.01844
 18 Au   -0.00971    0.01795    0.03884
 19 Au   -0.02059    0.03843    0.07858
 20 Pd    0.03917    0.01189   -0.03394
 21 Pd   -0.02323    0.01137   -0.05521
 22 Pd   -0.00224   -0.04760   -0.03566
 23 Pd    0.01652    0.02670   -0.00969
 24 Pd    0.02838   -0.04317   -0.00466
 25 Pd    0.03023   -0.02314   -0.00931
 26 Pd   -0.02121   -0.01815   -0.01745
 27 Pd   -0.04977    0.00014   -0.02802
 28 Pd    0.03762   -0.03522   -0.01013
 29 Pd    0.02409   -0.00053   -0.01678
 30 Pd   -0.02228    0.00281    0.06297
 31 Pd   -0.01628   -0.00758    0.04266
 32 Au   -0.02018   -0.03398    0.01061
 33 Au   -0.03056    0.02243   -0.04524
 34 Pd   -0.02208   -0.02868   -0.06636
 35 Pd   -0.00374    0.03820   -0.05787
 36 Au    0.00379   -0.05932    0.07856
 37 Au    0.01982    0.00923    0.09636
 38 Pd    0.04756   -0.07078   -0.01881
 39 Pd    0.02130   -0.06624    0.03319
 40 Pd   -0.00992   -0.02155    0.02303
 41 Au   -0.00439    0.00142    0.00130
 42 Au   -0.02874    0.01307    0.09450
 43 Pd   -0.01847   -0.00128    0.01776
 44 Pd    0.00982   -0.01282   -0.04460
 45 Pd   -0.01182   -0.02363   -0.02823
 46 Au    0.01687   -0.00035   -0.00661
 47 Pd   -0.00286    0.01344    0.02018

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320904   -0.002467   10.090371    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106107    2.160769   10.085465    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.611168    3.995416   10.661304    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781770    1.814531   10.819899    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.296956    3.664623   11.513086    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479607    1.467856   11.537965    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939891    3.308721   12.451957    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156039    1.130848   12.459612    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690958    2.908437   13.228511    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904971    0.750354   13.268979    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397833    2.538880   14.058142    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581686    0.401745   14.048027    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063354    2.177215   14.894410    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282087    0.023071   14.912902    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769653    1.819568   15.729682    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.603666    4.002919   15.762552    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521847    1.430242   16.523096    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.331075    3.639893   16.529717    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.180588    1.066984   17.543115    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.996999    3.271334   17.560371    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917411    0.710746   18.218381    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.720775    2.889550   18.221118    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579709    0.399483   18.942085    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.325072    2.600255   18.939418    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862646    4.353041   10.086744    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684104    6.607170   10.091746    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192633    8.433600   10.814510    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396949    6.241927   10.778464    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.842546    8.086362   11.548051    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056443    5.867919   11.516850    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.522811    7.741489   12.437115    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.719382    5.522806   12.426855    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.286154    7.341947   13.260774    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.494576    5.101146   13.223349    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959644    6.983945   14.044409    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173536    4.748735   14.072718    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.685801    6.625932   14.911157    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.851179    4.389235   14.904251    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.403252    6.250947   15.766120    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157703    8.448647   15.736996    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086473    5.847973   16.546611    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.878086    8.052118   16.543447    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.795281    5.490788   17.658921    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.598787    7.677564   17.493145    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.506760    5.135852   18.213970    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285841    7.327619   18.193502    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.127144    4.808059   19.058911    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.902467    7.014759   18.990608    ( 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 12:18:28  -137.846914  -2.37
iter:   2 12:19:52  -138.364317  -2.53  -2.33
iter:   3 12:21:17  -138.199660  -2.88  -2.32
iter:   4 12:22:41  -137.250048  -3.47  -2.24
iter:   5 12:24:05  -137.225525  -4.34  -2.99
iter:   6 12:25:29  -137.219205c -4.54  -3.15
iter:   7 12:26:54  -137.217250c -4.71  -3.24
iter:   8 12:28:18  -137.215540c -4.95  -3.41
iter:   9 12:29:44  -137.216149c -5.34  -3.50
iter:  10 12:31:10  -137.214908c -5.37  -3.62
iter:  11 12:32:39  -137.215909c -5.56  -3.50
iter:  12 12:34:06  -137.215230c -6.08  -3.84
iter:  13 12:35:28  -137.214856c -6.12  -3.96
iter:  14 12:36:38  -137.215028c -6.50  -4.12c
iter:  15 12:37:47  -137.214869c -6.38  -4.20c
iter:  16 12:39:12  -137.214974c -6.82  -4.29c
iter:  17 12:40:38  -137.214559c -6.92  -4.44c
iter:  18 12:42:03  -137.214935c -7.17  -4.29c
iter:  19 12:43:29  -137.214841c -7.54c -4.64c

Converged after 19 iterations.

Dipole moment: (-160.967081, 0.182832, -0.041368) |e|*Ang

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

Kinetic:       -240.862440
Potential:      +40.944388
External:        +0.000000
XC:             +67.195920
Entropy (-ST):   -2.505097
Local:           -3.240161
--------------------------
Free energy:   -138.467390
Extrapolated:  -137.214841

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39625    1.52416
  0   355     -0.37398    1.43877
  0   356     -0.35613    1.36394
  0   357     -0.33301    1.25976

  1   354     -0.34433    1.31172
  1   355     -0.32661    1.22968
  1   356     -0.30222    1.11143
  1   357     -0.28470    1.02426


Fermi level: -0.27984

No gap

Forces in eV/Ang:
  0 Pd    0.00264   -0.02023   -0.02010
  1 Pd    0.01225   -0.00027   -0.01366
  2 Au   -0.00712    0.01457   -0.02623
  3 Pd    0.00722    0.01270   -0.00280
  4 Pd    0.01130   -0.01291   -0.02992
  5 Pd    0.01077   -0.00488   -0.01344
  6 Pd   -0.00966    0.00956    0.04691
  7 Pd    0.00906    0.00670    0.04092
  8 Pd   -0.03932    0.01703   -0.00284
  9 Pd   -0.03102    0.01620    0.01374
 10 Pd   -0.00684    0.02153   -0.02966
 11 Pd   -0.01137   -0.01396   -0.01989
 12 Pd    0.00709    0.02392    0.07227
 13 Pd   -0.00093   -0.01396    0.05449
 14 Pd    0.03542   -0.01408   -0.00291
 15 Au    0.06084   -0.01935   -0.00452
 16 Pd   -0.01052    0.01994   -0.01331
 17 Pd   -0.02582    0.01954   -0.00927
 18 Au   -0.01284    0.00585   -0.01079
 19 Au   -0.02996    0.00958    0.02968
 20 Pd    0.00681    0.02169   -0.03822
 21 Pd   -0.00131    0.00444   -0.02140
 22 Pd    0.01401   -0.02290   -0.01262
 23 Pd    0.01192   -0.01014    0.01141
 24 Pd    0.00531   -0.00504   -0.01825
 25 Pd    0.00568   -0.00338   -0.02932
 26 Pd   -0.01141   -0.01037    0.00787
 27 Pd   -0.01887    0.00468   -0.01864
 28 Pd    0.02906   -0.01884    0.00108
 29 Pd    0.02719   -0.01484   -0.00551
 30 Pd   -0.00249    0.00432    0.04608
 31 Pd   -0.01624   -0.01017    0.02327
 32 Au   -0.01336    0.02090    0.00050
 33 Au   -0.02104    0.02429   -0.02808
 34 Pd   -0.00702   -0.01846   -0.00755
 35 Pd    0.02460    0.00762   -0.01850
 36 Au    0.00808    0.00969    0.03967
 37 Au   -0.02519   -0.01399    0.04585
 38 Pd    0.03474   -0.04807   -0.02045
 39 Pd    0.03046   -0.04251    0.00414
 40 Pd   -0.02165    0.01084    0.01423
 41 Au   -0.02081    0.00566   -0.01581
 42 Au   -0.02160    0.03187    0.03898
 43 Pd   -0.00262    0.00947   -0.02135
 44 Pd   -0.01091    0.00133   -0.03088
 45 Pd   -0.02340   -0.00189   -0.03053
 46 Au    0.02590   -0.01157    0.00526
 47 Pd    0.02115   -0.00148    0.03536

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.324904   -0.005748   10.090628    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110482    2.157621   10.085805    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.611680    3.997007   10.647132    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783205    1.816440   10.817561    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.297817    3.664013   11.499392    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480527    1.468246   11.527966    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936334    3.311885   12.462009    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156110    1.133098   12.468285    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685482    2.914590   13.224427    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899434    0.753793   13.270278    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395830    2.543719   14.049114    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578707    0.400799   14.041134    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064312    2.180733   14.909786    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282959    0.020958   14.924084    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774126    1.819065   15.730780    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.611000    4.001935   15.762743    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522929    1.430771   16.516230    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.332233    3.640798   16.526920    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.179677    1.067848   17.551454    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.993517    3.273542   17.575396    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.919802    0.713217   18.213872    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.720796    2.888764   18.217855    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581494    0.396371   18.936629    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.324144    2.602238   18.937151    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863783    4.348248   10.087381    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686806    6.606314   10.091359    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191632    8.431322   10.814763    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393901    6.242327   10.773164    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.845149    8.084638   11.542313    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058282    5.866804   11.508491    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.520606    7.743322   12.446871    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.716167    5.521854   12.431816    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.282145    7.343763   13.259630    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.489279    5.103611   13.214694    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.958328    6.981515   14.039099    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175575    4.750844   14.065703    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.687251    6.623229   14.921753    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.850731    4.388649   14.918282    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.408494    6.242820   15.762212    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161202    8.442850   15.738888    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087044    5.846212   16.548788    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.877269    8.048726   16.537935    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.792566    5.494683   17.679364    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.598404    7.676987   17.496732    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.506795    5.135986   18.209804    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282874    7.326635   18.189660    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.128204    4.808952   19.061942    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.900483    7.018268   18.995994    ( 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 12:45:33  -137.388193  -2.86
iter:   2 12:46:59  -139.594232  -2.80  -2.61
iter:   3 12:48:25  -137.296477  -3.15  -2.11
iter:   4 12:49:51  -137.231433  -3.99  -2.85
iter:   5 12:51:16  -137.226381c -4.57  -3.31
iter:   6 12:52:41  -137.225982c -5.08  -3.32
iter:   7 12:54:07  -137.223839c -5.16  -3.51
iter:   8 12:55:31  -137.223527c -5.57  -3.66
iter:   9 12:56:55  -137.224243c -5.78  -3.75
iter:  10 12:58:22  -137.223156c -5.95  -3.89
iter:  11 12:59:48  -137.223680c -6.23  -3.90
iter:  12 13:01:15  -137.224063c -6.39  -4.14c
iter:  13 13:02:51  -137.223588c -6.79  -4.06c
iter:  14 13:04:18  -137.223620c -6.98  -4.29c
iter:  15 13:05:46  -137.223711c -6.95  -4.36c
iter:  16 13:07:15  -137.223430c -7.13  -4.44c
iter:  17 13:08:41  -137.223559c -7.43c -4.66c

Converged after 17 iterations.

Dipole moment: (-160.610109, 0.554317, -0.037647) |e|*Ang

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

Kinetic:       -242.346253
Potential:      +42.165776
External:        +0.000000
XC:             +67.449193
Entropy (-ST):   -2.500537
Local:           -3.242006
--------------------------
Free energy:   -138.473828
Extrapolated:  -137.223559

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39976    1.52245
  0   355     -0.37794    1.43871
  0   356     -0.36031    1.36484
  0   357     -0.33583    1.25434

  1   354     -0.34866    1.31331
  1   355     -0.33030    1.22830
  1   356     -0.30598    1.11037
  1   357     -0.28915    1.02666


Fermi level: -0.28382

No gap

Forces in eV/Ang:
  0 Pd   -0.00822   -0.00750   -0.00083
  1 Pd    0.00334    0.00033    0.00296
  2 Au   -0.00005   -0.00472   -0.00133
  3 Pd    0.00191   -0.00606    0.01222
  4 Pd    0.00417   -0.00803   -0.00955
  5 Pd    0.01008    0.00035    0.00371
  6 Pd   -0.00154   -0.00814   -0.00278
  7 Pd    0.00254    0.00795    0.00425
  8 Pd   -0.01844   -0.00958    0.00486
  9 Pd   -0.00793    0.00404    0.01159
 10 Pd    0.00656   -0.00498   -0.01262
 11 Pd   -0.00423    0.00599   -0.00679
 12 Pd   -0.00442   -0.00942    0.03210
 13 Pd    0.00564    0.00831    0.01849
 14 Pd    0.01795   -0.00611   -0.01521
 15 Au    0.00877   -0.01219   -0.02640
 16 Pd   -0.01320    0.01079    0.00839
 17 Pd   -0.01958    0.01329    0.00947
 18 Au   -0.00739   -0.00178   -0.02690
 19 Au   -0.00340    0.00182    0.00548
 20 Pd    0.00265   -0.00158   -0.02439
 21 Pd    0.00379    0.01180   -0.01187
 22 Pd    0.00807   -0.00860   -0.00831
 23 Pd    0.00564   -0.01098    0.01588
 24 Pd    0.00093    0.00590   -0.01046
 25 Pd   -0.00453    0.00247   -0.01209
 26 Pd    0.00396    0.00100    0.00885
 27 Pd    0.00521   -0.00156   -0.01162
 28 Pd    0.01119   -0.00512    0.00717
 29 Pd    0.00870   -0.00778    0.00120
 30 Pd   -0.00016    0.00608   -0.00622
 31 Pd   -0.00757   -0.00386   -0.00111
 32 Au    0.00417    0.00852   -0.00059
 33 Au    0.00455    0.00990   -0.01629
 34 Pd   -0.00633   -0.00775    0.00082
 35 Pd   -0.00066    0.00173   -0.00547
 36 Au    0.00519    0.00213    0.00448
 37 Au   -0.00178   -0.00857    0.02242
 38 Pd    0.02008   -0.01428   -0.02384
 39 Pd    0.00829   -0.01292   -0.01343
 40 Pd   -0.02274    0.01679    0.02496
 41 Au   -0.01784    0.01785    0.01597
 42 Au   -0.00564    0.00686    0.00513
 43 Pd    0.00164    0.00866   -0.02941
 44 Pd   -0.00216   -0.00185   -0.00848
 45 Pd   -0.00010   -0.00576   -0.01344
 46 Au   -0.00029    0.00084    0.01042
 47 Pd    0.00657    0.01295    0.02272

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    40.186    40.186   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    143.616   143.616   1.1% |
Hamiltonian:                                21.925     0.119   0.0% |
 Atomic:                                     4.759     3.276   0.0% |
  XC Correction:                             1.483     1.483   0.0% |
 Calculate atomic Hamiltonians:             11.681    11.681   0.1% |
 Communicate:                                0.021     0.021   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 5.291     5.291   0.0% |
LCAO initialization:                       135.510     0.400   0.0% |
 LCAO eigensolver:                           7.297     0.005   0.0% |
  Calculate projections:                     0.079     0.079   0.0% |
  DenseAtomicCorrection:                     0.046     0.046   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           0.670     0.670   0.0% |
  Potential matrix:                          6.417     6.417   0.1% |
  Sum over cells:                            0.066     0.066   0.0% |
 LCAO to grid:                             126.234   126.234   1.0% |
 Set positions (LCAO WFS):                   1.579     0.341   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.862     0.862   0.0% |
  ST tci:                                    0.298     0.298   0.0% |
  mktci:                                     0.075     0.075   0.0% |
PWDescriptor:                                0.626     0.626   0.0% |
Redistribute:                                0.047     0.047   0.0% |
SCF-cycle:                               12186.163   826.810   6.6% |--|
 Davidson:                                9781.786  1780.454  14.2% |-----|
  Apply H:                                1012.400   991.805   7.9% |--|
   HMM T:                                   20.595    20.595   0.2% |
  Subspace diag:                          1652.132     0.051   0.0% |
   calc_h_matrix:                         1236.579   234.276   1.9% ||
    Apply H:                              1002.303   981.058   7.8% |--|
     HMM T:                                 21.245    21.245   0.2% |
   diagonalize:                             40.622    40.622   0.3% |
   rotate_psi:                             374.881   374.881   3.0% ||
  calc. matrices:                         3541.136  1510.303  12.0% |----|
   Apply H:                               2030.834  1989.207  15.8% |-----|
    HMM T:                                  41.626    41.626   0.3% |
  diagonalize:                            1045.425  1045.425   8.3% |--|
  rotate_psi:                              750.237   750.237   6.0% |-|
 Density:                                 1030.725     0.010   0.0% |
  Atomic density matrices:                   4.728     4.728   0.0% |
  Mix:                                     369.650   369.650   2.9% ||
  Multipole moments:                         0.150     0.150   0.0% |
  Pseudo density:                          656.186   656.176   5.2% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              516.230     2.948   0.0% |
  Atomic:                                   90.862    56.689   0.5% |
   XC Correction:                           34.173    34.173   0.3% |
  Calculate atomic Hamiltonians:           290.785   290.785   2.3% ||
  Communicate:                               0.984     0.984   0.0% |
  Poisson:                                   1.380     1.380   0.0% |
  XC 3D grid:                              129.269   129.269   1.0% |
 Orthonormalize:                            30.613     0.004   0.0% |
  calc_s_matrix:                             5.011     5.011   0.0% |
  inverse-cholesky:                          0.484     0.484   0.0% |
  projections:                              17.228    17.228   0.1% |
  rotate_psi_s:                              7.887     7.887   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      47.859    47.859   0.4% |
-------------------------------------------------------------------
Total:                                             12575.935 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 13:09:07 2023
