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

User:   lacmarco@node249.cluster
Date:   Fri Mar 24 13:05:32 2023
Arch:   x86_64
Pid:    60730
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.71 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Pd             Pd        
                   Au             Pd              
             Pd     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                APd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                AAu    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 Au     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 Au     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 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     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 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 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 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:09:04  -178.610675
iter:   2 13:10:16  -168.197629  -1.28  -1.20
iter:   3 13:11:29  -168.664225  -1.58  -1.26
iter:   4 13:12:42  -181.292342  -1.09  -1.27
iter:   5 13:13:55  -159.610722  -0.66  -1.27
iter:   6 13:15:08  -149.603760  -1.44  -1.62
iter:   7 13:16:21  -141.159281  -1.70  -1.78
iter:   8 13:17:34  -139.748176  -2.27  -1.82
iter:   9 13:18:48  -139.692121  -2.23  -1.90
iter:  10 13:20:00  -138.456222  -2.49  -1.96
iter:  11 13:21:13  -138.096997  -2.48  -2.08
iter:  12 13:22:25  -138.000949  -3.04  -2.17
iter:  13 13:23:38  -137.879733c -3.37  -2.21
iter:  14 13:24:51  -137.815342c -2.92  -2.26
iter:  15 13:26:04  -137.811841c -3.26  -2.31
iter:  16 13:27:17  -137.754578c -3.79  -2.37
iter:  17 13:28:29  -137.703761c -3.82  -2.43
iter:  18 13:29:43  -137.694015c -3.58  -2.53
iter:  19 13:30:55  -137.692666c -3.88  -2.64
iter:  20 13:32:08  -137.684574c -4.05  -2.71
iter:  21 13:33:20  -137.683559c -4.34  -2.80
iter:  22 13:34:33  -137.692381c -4.46  -2.88
iter:  23 13:35:46  -137.677311c -4.42  -2.89
iter:  24 13:36:59  -137.671198c -4.39  -2.99
iter:  25 13:38:12  -137.668732c -5.10  -3.03
iter:  26 13:39:26  -137.667233c -5.15  -3.08
iter:  27 13:40:39  -137.667432c -5.04  -3.14
iter:  28 13:41:52  -137.671661c -4.84  -3.22
iter:  29 13:43:05  -137.667179c -5.39  -3.16
iter:  30 13:44:17  -137.666143c -5.72  -3.34
iter:  31 13:45:30  -137.666239c -5.39  -3.40
iter:  32 13:46:43  -137.666024c -5.58  -3.51
iter:  33 13:47:56  -137.666079c -5.91  -3.68
iter:  34 13:49:09  -137.665822c -6.07  -3.81
iter:  35 13:50:23  -137.666037c -6.15  -3.95
iter:  36 13:51:36  -137.665681c -6.24  -4.03c
iter:  37 13:52:50  -137.665651c -7.26  -4.33c
iter:  38 13:54:03  -137.665614c -7.10  -4.41c
iter:  39 13:55:16  -137.665601c -7.41c -4.50c

Converged after 39 iterations.

Dipole moment: (-158.864117, -1.794877, -0.010459) |e|*Ang

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

Kinetic:       -233.400960
Potential:      +31.078084
External:        +0.000000
XC:             +69.374835
Entropy (-ST):   -2.569117
Local:           -3.433001
--------------------------
Free energy:   -138.950160
Extrapolated:  -137.665601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36426    1.52577
  0   358     -0.33582    1.41538
  0   359     -0.32348    1.36305
  0   360     -0.26504    1.08794

  1   357     -0.29596    1.23810
  1   358     -0.27652    1.14457
  1   359     -0.24701    0.99804
  1   360     -0.23559    0.94098


Fermi level: -0.24740

No gap

Forces in eV/Ang:
  0 Pd    0.03470   -0.13246    0.34185
  1 Pd    0.06317    0.08507    0.40524
  2 Au    0.01540    0.10178   -0.41424
  3 Pd   -0.12253    0.10299   -0.11084
  4 Pd    0.23083    0.14124   -0.16925
  5 Au    0.05761   -0.15834   -0.58757
  6 Pd   -0.14023    0.24068   -0.08548
  7 Pd   -0.20200    0.13906    0.05421
  8 Pd   -0.07801    0.02612    0.13157
  9 Au    0.10730    0.08198    0.24546
 10 Pd    0.12561   -0.08868    0.00975
 11 Pd    0.12663   -0.13357    0.30342
 12 Pd   -0.00823   -0.00155   -0.12254
 13 Pd   -0.03439   -0.03331   -0.10069
 14 Pd   -0.05228    0.05024   -0.03614
 15 Au   -0.35252   -0.04302   -0.32795
 16 Pd    0.03917   -0.36321    0.08684
 17 Au    0.32885   -0.45073    0.02356
 18 Pd   -0.10919   -0.03489    0.18413
 19 Pd    0.18947   -0.08622    0.32033
 20 Au    0.03363    0.24407    0.38498
 21 Pd   -0.03111   -0.10091    0.05155
 22 Pd    0.05913    0.05841   -0.43931
 23 Pd   -0.10028   -0.13551   -0.24498
 24 Pd   -0.07133   -0.05410    0.45541
 25 Pd    0.05148    0.01980    0.44347
 26 Au    0.00728   -0.16838   -0.55454
 27 Pd   -0.02311    0.04824    0.09977
 28 Pd    0.12089   -0.21593   -0.29412
 29 Pd    0.01431   -0.13110   -0.19646
 30 Pd   -0.04496   -0.07056    0.02098
 31 Pd   -0.20899    0.16761    0.04235
 32 Pd   -0.14574   -0.26660    0.16236
 33 Pd    0.16942    0.14168    0.02072
 34 Pd    0.13368   -0.09220   -0.00410
 35 Pd    0.00754    0.01619   -0.26052
 36 Pd   -0.04697    0.18283   -0.19023
 37 Pd   -0.03963   -0.03655   -0.24572
 38 Pd   -0.16460    0.37489   -0.47228
 39 Pd   -0.17562    0.12678   -0.28507
 40 Au    0.43711   -0.05129   -0.07440
 41 Pd    0.33767   -0.03713   -0.03782
 42 Pd   -0.05396    0.07015    0.32907
 43 Pd   -0.16973    0.16418    0.16790
 44 Au   -0.29828    0.14747    0.73154
 45 Au   -0.24732    0.21714    0.54244
 46 Pd    0.08577   -0.08048   -0.08978
 47 Pd    0.14751    0.01549   -0.23440

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284355   -0.013246   10.034185    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082389    2.207152   10.040524    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.589647    4.041027   10.777963    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780668    1.842503   10.808303    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.303969    3.678532   11.621848    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.491461    1.449930   11.580017    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959643    3.322035   12.449612    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158279    1.113228   12.463581    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682713    2.934139   13.290704    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906057    0.741079   13.302093    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395853    2.556218   14.097908    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600770    0.353084   14.127275    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075249    2.198490   14.904066    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277447   -0.003331   14.906250    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787693    1.837228   15.732093    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.552855    4.026547   15.702911    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489617    1.429442   16.563777    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.313771    3.619336   16.557449    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167560    1.095833   17.392893    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992612    3.289345   17.406513    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.898691    0.757288   18.232364    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687403    2.921435   18.199022    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594019    0.372282   18.969322    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373265    2.551535   18.988755    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864125    4.391880   10.045541    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671593    6.597916   10.044347    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.179207    8.411301   10.763932    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380982    6.234318   10.829363    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.883347    8.040106   11.609362    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077503    5.849943   11.619127    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559542    7.688202   12.460258    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747952    5.513374   12.462395    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.266312    7.302156   13.293782    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502642    5.144339   13.279619    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.987034    6.953156   14.096523    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179233    4.765350   14.070881    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661747    6.614218   14.897297    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867295    4.393635   14.891748    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366833    6.266983   15.688478    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160917    8.440817   15.707199    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.119783    5.857924   16.547653    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.905025    8.057985   16.551311    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.763455    5.503628   17.407387    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.547064    7.711675   17.391269    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.455872    5.144919   18.267020    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.256154    7.350531   18.248110    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.187056    4.755683   19.004275    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.988416    6.963925   18.989813    ( 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 13:57:10  -144.707797  -1.43
iter:   2 13:58:27  -180.001648  -1.25  -1.84
iter:   3 13:59:35  -142.674086  -1.87  -1.46
iter:   4 14:00:47  -138.580798  -2.26  -1.98
iter:   5 14:01:56  -138.213773  -2.85  -2.35
iter:   6 14:03:05  -138.126357  -2.98  -2.50
iter:   7 14:04:21  -138.060926c -3.65  -2.60
iter:   8 14:05:35  -138.023622c -3.78  -2.72
iter:   9 14:06:50  -138.019342c -4.01  -2.87
iter:  10 14:08:05  -138.011198c -4.57  -2.95
iter:  11 14:09:20  -138.007150c -4.57  -3.05
iter:  12 14:10:35  -138.008260c -4.51  -3.21
iter:  13 14:11:50  -138.009424c -5.08  -3.39
iter:  14 14:13:06  -138.009471c -5.21  -3.38
iter:  15 14:14:21  -138.007232c -5.30  -3.47
iter:  16 14:15:37  -138.006945c -5.42  -3.65
iter:  17 14:16:52  -138.006539c -5.57  -3.70
iter:  18 14:18:07  -138.006157c -5.97  -3.77
iter:  19 14:19:22  -138.006083c -6.26  -3.88
iter:  20 14:20:38  -138.005898c -6.30  -3.94
iter:  21 14:21:53  -138.005658c -6.24  -4.05c
iter:  22 14:23:08  -138.005788c -6.90  -4.05c
iter:  23 14:24:23  -138.005745c -7.07  -4.17c
iter:  24 14:25:39  -138.005730c -6.89  -4.25c
iter:  25 14:26:54  -138.005811c -7.07  -4.32c
iter:  26 14:28:10  -138.005856c -7.23  -4.44c
iter:  27 14:29:25  -138.005840c -7.48c -4.61c

Converged after 27 iterations.

Dipole moment: (-152.603953, -0.715860, -0.014724) |e|*Ang

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

Kinetic:       -240.926511
Potential:      +37.178842
External:        +0.000000
XC:             +70.474782
Entropy (-ST):   -2.560635
Local:           -3.452636
--------------------------
Free energy:   -139.286158
Extrapolated:  -138.005840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37348    1.51391
  0   358     -0.34491    1.40129
  0   359     -0.33335    1.35169
  0   360     -0.27413    1.07117

  1   357     -0.30614    1.22729
  1   358     -0.28655    1.13258
  1   359     -0.25728    0.98706
  1   360     -0.24713    0.93636


Fermi level: -0.25987

No gap

Forces in eV/Ang:
  0 Pd    0.07355   -0.11251    0.15388
  1 Pd    0.01862    0.00687    0.23274
  2 Au    0.07542   -0.04369   -0.09288
  3 Pd   -0.02868   -0.02671    0.04925
  4 Pd   -0.06358    0.06699   -0.15050
  5 Au   -0.15759    0.08190   -0.24709
  6 Pd   -0.01194   -0.00361    0.06893
  7 Pd    0.04432   -0.03622    0.03277
  8 Pd    0.10174   -0.03370   -0.25090
  9 Au    0.01991   -0.10211   -0.25804
 10 Pd   -0.07170   -0.02360   -0.07993
 11 Pd    0.04923    0.05620   -0.08136
 12 Pd    0.03998    0.02691   -0.04326
 13 Pd   -0.00452    0.06687   -0.03324
 14 Pd   -0.05731   -0.04992    0.14568
 15 Au    0.14239    0.10811    0.19100
 16 Pd    0.01398    0.04162   -0.08553
 17 Au   -0.12093    0.18085   -0.01904
 18 Pd    0.08244   -0.14544    0.13978
 19 Pd    0.14380   -0.03695    0.17951
 20 Au   -0.06538   -0.03319    0.13487
 21 Pd    0.06158    0.04656   -0.02506
 22 Pd    0.01762    0.01939   -0.15570
 23 Pd   -0.08970   -0.03366   -0.13253
 24 Pd   -0.03398    0.00158    0.21655
 25 Pd    0.03350    0.00795    0.21306
 26 Au    0.10413   -0.06601   -0.10743
 27 Pd    0.03528   -0.00745    0.04438
 28 Pd   -0.10174    0.03988   -0.12760
 29 Pd   -0.06134    0.09927   -0.16853
 30 Pd   -0.03415    0.03395    0.08275
 31 Pd    0.01506   -0.00956    0.06090
 32 Pd    0.11318    0.07593   -0.17643
 33 Pd   -0.03357   -0.11723   -0.12877
 34 Pd   -0.02041    0.05155   -0.06983
 35 Pd   -0.02090    0.00307    0.02204
 36 Pd   -0.01954   -0.03172   -0.00497
 37 Pd   -0.08042   -0.02810   -0.05600
 38 Pd   -0.01117   -0.07526    0.23868
 39 Pd   -0.02099   -0.01906    0.16853
 40 Au   -0.14247    0.03781   -0.03554
 41 Pd   -0.06764    0.00539   -0.03451
 42 Pd    0.13963   -0.05646    0.17654
 43 Pd    0.06034   -0.09385    0.12602
 44 Au   -0.04775    0.03145    0.12293
 45 Au   -0.04021    0.01101    0.13845
 46 Pd   -0.00078    0.00715   -0.16128
 47 Pd    0.02586    0.07254   -0.15129

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293049   -0.028444   10.058816    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085891    2.209921   10.075102    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.598079    4.038790   10.758123    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.774670    1.842110   10.810918    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.302691    3.689073   11.601707    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.475988    1.454901   11.539542    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955012    3.327405   12.454938    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158187    1.112681   12.468382    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691725    2.931161   13.267022    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.910753    0.732122   13.280371    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391191    2.551573   14.089594    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609063    0.355898   14.125833    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079328    2.201330   14.896509    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276142    0.003022   14.900288    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780314    1.833091   15.746805    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.559649    4.037078   15.715491    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492048    1.425205   16.556709    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.308705    3.627893   16.555977    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173764    1.079447   17.412243    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012520    3.283331   17.433369    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.892504    0.759576   18.255994    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693243    2.924001   18.197575    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.597318    0.375752   18.942166    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361276    2.544694   18.968725    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858786    4.390754   10.079589    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676406    6.599239   10.077736    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.190516    8.400215   10.739182    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384202    6.234675   10.836494    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875360    8.039206   11.588684    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071286    5.857422   11.596408    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.554815    7.690145   12.469608    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744564    5.516360   12.469920    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274927    7.303899   13.278800    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503104    5.135193   13.266346    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.988048    6.956463   14.088958    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177179    4.766065   14.067007    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658535    6.615199   14.892216    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857749    4.389756   14.879883    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.361703    6.267902   15.702703    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.154472    8.441811   15.718401    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.115003    5.860740   16.542074    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.905869    8.057673   16.546716    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777095    5.499268   17.434135    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.549456    7.705566   17.408759    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.443631    5.151809   18.297661    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.245939    7.356902   18.275888    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.189024    4.754523   18.984882    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.994710    6.972052   18.968029    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:31:15  -141.713379  -1.96
iter:   2 14:32:31  -165.733725  -1.46  -1.96
iter:   3 14:33:46  -141.063975  -2.02  -1.57
iter:   4 14:35:01  -138.508237  -2.57  -2.12
iter:   5 14:36:16  -138.196541  -3.22  -2.54
iter:   6 14:37:32  -138.191541c -3.79  -2.77
iter:   7 14:38:47  -138.135232c -4.02  -2.80
iter:   8 14:40:02  -138.128315c -4.40  -3.04
iter:   9 14:41:17  -138.125963c -4.45  -3.13
iter:  10 14:42:32  -138.125087c -4.95  -3.26
iter:  11 14:43:48  -138.125335c -5.46  -3.36
iter:  12 14:45:03  -138.126313c -5.25  -3.40
iter:  13 14:46:18  -138.123394c -5.25  -3.35
iter:  14 14:47:34  -138.123308c -5.56  -3.70
iter:  15 14:48:49  -138.123253c -6.03  -3.72
iter:  16 14:50:04  -138.123072c -5.86  -3.81
iter:  17 14:51:20  -138.122986c -6.32  -4.02c
iter:  18 14:52:35  -138.122905c -6.38  -4.14c
iter:  19 14:53:51  -138.123148c -6.43  -4.16c
iter:  20 14:55:06  -138.122824c -6.83  -4.05c
iter:  21 14:56:22  -138.122844c -7.13  -4.33c
iter:  22 14:57:37  -138.122836c -7.12  -4.44c
iter:  23 14:58:53  -138.122830c -7.28  -4.59c
iter:  24 15:00:09  -138.122824c -7.73c -4.73c

Converged after 24 iterations.

Dipole moment: (-152.304554, -0.550784, -0.015245) |e|*Ang

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

Kinetic:       -242.589500
Potential:      +38.455929
External:        +0.000000
XC:             +70.716265
Entropy (-ST):   -2.543206
Local:           -3.433915
--------------------------
Free energy:   -139.394428
Extrapolated:  -138.122824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37993    1.51061
  0   358     -0.35229    1.40143
  0   359     -0.33931    1.34561
  0   360     -0.28218    1.07469

  1   357     -0.31135    1.21716
  1   358     -0.29414    1.13379
  1   359     -0.26310    0.97941
  1   360     -0.25606    0.94429


Fermi level: -0.26722

No gap

Forces in eV/Ang:
  0 Pd    0.06298   -0.06747    0.08338
  1 Pd   -0.00761   -0.03066    0.10724
  2 Au    0.02382   -0.00881   -0.08838
  3 Pd   -0.01682   -0.01753   -0.02533
  4 Pd   -0.05786    0.00414   -0.07478
  5 Au   -0.02366    0.00897   -0.12731
  6 Pd   -0.01489   -0.02201    0.12472
  7 Pd   -0.00232   -0.02869    0.01356
  8 Pd    0.04494   -0.00637   -0.03936
  9 Au    0.00495   -0.03710   -0.05252
 10 Pd   -0.05290    0.02444   -0.07967
 11 Pd   -0.03901    0.06885   -0.13012
 12 Pd    0.01248    0.00198    0.05184
 13 Pd    0.04398    0.00376    0.03291
 14 Pd   -0.00760   -0.01718   -0.01894
 15 Au    0.02410    0.02341    0.02557
 16 Pd    0.04790    0.07141   -0.13575
 17 Au   -0.01083    0.04115   -0.04398
 18 Pd    0.01643    0.01887    0.03381
 19 Pd   -0.00361    0.03854    0.04705
 20 Au   -0.02814   -0.05335    0.10200
 21 Pd    0.04303    0.01619    0.00375
 22 Pd   -0.00286    0.00275   -0.05054
 23 Pd   -0.03111   -0.00364   -0.07621
 24 Pd    0.00517    0.02016    0.09069
 25 Pd    0.02757   -0.01333    0.09801
 26 Au    0.05823   -0.00784   -0.09762
 27 Pd    0.01910   -0.01858   -0.00707
 28 Pd   -0.04352    0.04250   -0.06595
 29 Pd   -0.02603    0.04694   -0.07862
 30 Pd   -0.02508    0.06877    0.09866
 31 Pd    0.03501   -0.03330    0.06282
 32 Pd    0.04912    0.05794   -0.04290
 33 Pd   -0.03723   -0.05501   -0.01524
 34 Pd   -0.04408    0.05213   -0.03908
 35 Pd   -0.05967    0.02696    0.00301
 36 Pd    0.00258   -0.06148    0.06418
 37 Pd    0.03547   -0.02566    0.07391
 38 Pd   -0.00136   -0.02798    0.12653
 39 Pd    0.00682   -0.01072    0.07190
 40 Au   -0.04865   -0.00219   -0.03874
 41 Pd   -0.07314   -0.02010   -0.07741
 42 Pd    0.00595   -0.02315    0.04192
 43 Pd    0.03914   -0.06419    0.04164
 44 Au    0.04533    0.01022    0.11111
 45 Au    0.01824   -0.05812    0.11217
 46 Pd   -0.01251    0.01997   -0.10209
 47 Pd   -0.00563    0.04632   -0.08501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306850   -0.046650   10.085913    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086779    2.207110   10.110474    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605131    4.038029   10.730851    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768077    1.840590   10.806116    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.296119    3.695457   11.580055    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.467547    1.455833   11.496228    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948958    3.329143   12.475903    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154883    1.109805   12.473046    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701084    2.929455   13.254211    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.914737    0.724117   13.267732    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382738    2.552663   14.073843    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607418    0.366191   14.108465    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082670    2.202624   14.900561    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282362    0.005379   14.902125    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775746    1.829565   15.748346    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.560904    4.043959   15.719360    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501267    1.430162   16.533356    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.309878    3.631138   16.548633    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177047    1.076294   17.427156    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.021605    3.286276   17.455014    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.886236    0.755176   18.286393    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701852    2.926092   18.198419    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598852    0.378250   18.918143    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350577    2.539769   18.945792    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856742    4.392873   10.112796    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683320    6.597813   10.111734    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.204064    8.392651   10.706678    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388111    6.232463   10.839264    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867205    8.042726   11.566494    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065074    5.865811   11.572837    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548431    7.701023   12.489257    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746093    5.514376   12.483396    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283859    7.310135   13.268894    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499623    5.125058   13.259518    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.983133    6.964795   14.079885    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166843    4.770941   14.062412    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657160    6.608141   14.898176    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859624    4.383694   14.884262    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.357329    6.269032   15.721537    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.150816    8.442226   15.729953    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.111662    5.860633   16.532744    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899080    8.053756   16.531951    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782062    5.494976   17.455031    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.554242    7.695320   17.424065    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.442469    5.157996   18.336959    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.241799    7.352766   18.311651    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.188901    4.756219   18.960178    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.998105    6.982664   18.943200    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:02:01  -139.231078  -2.04
iter:   2 15:03:16  -147.345982  -2.01  -2.23
iter:   3 15:04:32  -138.890618  -2.45  -1.82
iter:   4 15:05:47  -138.240239  -3.12  -2.38
iter:   5 15:07:04  -138.204999  -3.65  -2.86
iter:   6 15:08:19  -138.196113c -4.16  -2.96
iter:   7 15:09:34  -138.187419c -4.40  -3.06
iter:   8 15:10:49  -138.186515c -4.47  -3.19
iter:   9 15:12:04  -138.185324c -5.02  -3.33
iter:  10 15:13:20  -138.184628c -5.01  -3.47
iter:  11 15:14:35  -138.184868c -5.31  -3.66
iter:  12 15:15:50  -138.184117c -5.72  -3.56
iter:  13 15:17:06  -138.183857c -6.03  -3.83
iter:  14 15:18:21  -138.183896c -6.04  -3.86
iter:  15 15:19:36  -138.183718c -6.20  -4.04c
iter:  16 15:20:52  -138.183767c -6.46  -4.12c
iter:  17 15:22:07  -138.183695c -6.80  -4.25c
iter:  18 15:23:22  -138.183798c -6.83  -4.21c
iter:  19 15:24:37  -138.183702c -7.15  -4.29c
iter:  20 15:25:52  -138.183771c -7.11  -4.41c
iter:  21 15:27:07  -138.183727c -7.39  -4.50c
iter:  22 15:28:22  -138.183776c -7.61c -4.64c

Converged after 22 iterations.

Dipole moment: (-152.433772, -0.058964, -0.014594) |e|*Ang

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

Kinetic:       -243.605698
Potential:      +39.187885
External:        +0.000000
XC:             +70.917488
Entropy (-ST):   -2.524709
Local:           -3.421096
--------------------------
Free energy:   -139.446131
Extrapolated:  -138.183776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39070    1.50867
  0   358     -0.36220    1.39560
  0   359     -0.34830    1.33542
  0   360     -0.29636    1.08898

  1   357     -0.32043    1.20658
  1   358     -0.30671    1.14003
  1   359     -0.27320    0.97341
  1   360     -0.26628    0.93891


Fermi level: -0.27851

No gap

Forces in eV/Ang:
  0 Pd    0.03396   -0.02922   -0.01213
  1 Pd   -0.01139   -0.02885   -0.01425
  2 Au   -0.01274   -0.02693   -0.03697
  3 Pd    0.01202    0.01659   -0.03148
  4 Pd   -0.02497   -0.02795    0.00469
  5 Au    0.02704   -0.00057   -0.03725
  6 Pd   -0.01186   -0.01374    0.09440
  7 Pd    0.00047   -0.00436    0.04452
  8 Pd   -0.02406    0.00259   -0.01094
  9 Au   -0.05558    0.04050    0.01496
 10 Pd    0.01954    0.02304   -0.06662
 11 Pd   -0.02508    0.00362   -0.07252
 12 Pd   -0.01656   -0.02270    0.05921
 13 Pd    0.01392   -0.02247    0.05298
 14 Pd    0.01770   -0.01521   -0.00401
 15 Au    0.02053   -0.02269    0.02383
 16 Pd   -0.00590   -0.00247   -0.09393
 17 Au   -0.01160    0.00339   -0.06724
 18 Pd    0.01258    0.02467   -0.00905
 19 Pd   -0.01986   -0.00423   -0.02249
 20 Au   -0.01224    0.02952   -0.00467
 21 Pd   -0.01488   -0.01690   -0.02202
 22 Pd   -0.00720   -0.00483   -0.03253
 23 Pd    0.02301    0.01636   -0.01254
 24 Pd    0.02113    0.00195   -0.00473
 25 Pd    0.01831   -0.00815    0.00064
 26 Au    0.02373    0.01567   -0.04857
 27 Pd    0.00471   -0.01620   -0.00440
 28 Pd    0.01157    0.01259   -0.00887
 29 Pd    0.01010   -0.01361    0.02777
 30 Pd   -0.00482    0.01202    0.07650
 31 Pd    0.01557   -0.01540    0.06056
 32 Pd   -0.03380    0.01987    0.02325
 33 Pd   -0.02313    0.04964    0.01569
 34 Pd   -0.00911   -0.02356   -0.02312
 35 Pd   -0.03033    0.03082   -0.01611
 36 Pd   -0.00261    0.01695    0.06256
 37 Pd    0.01735    0.01620    0.09522
 38 Pd    0.01715   -0.01310    0.03641
 39 Pd    0.01625   -0.00691    0.04322
 40 Au   -0.00892   -0.00403   -0.05770
 41 Pd    0.00250    0.03882   -0.07200
 42 Pd   -0.01229   -0.00459   -0.02578
 43 Pd   -0.00125    0.00566   -0.01872
 44 Au    0.02367   -0.03111    0.02984
 45 Au    0.02642   -0.00133    0.03442
 46 Pd   -0.00000    0.00527    0.00355
 47 Pd   -0.01135   -0.00405   -0.00003

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314221   -0.054913   10.091714    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085942    2.203463   10.118476    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605649    4.034433   10.719504    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.767752    1.842373   10.801701    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291966    3.694298   11.574814    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.467833    1.456363   11.479907    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945945    3.328448   12.491414    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154279    1.108810   12.479786    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700617    2.929185   13.248307    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.909171    0.726822   13.265282    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383290    2.555115   14.062229    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605032    0.368567   14.096744    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081633    2.200370   14.907589    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284933    0.003686   14.908207    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776337    1.826712   15.749656    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.564157    4.043427   15.724076    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502353    1.430045   16.517323    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.308289    3.632766   16.539070    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179728    1.077023   17.430672    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.022900    3.285565   17.458873    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.883065    0.758416   18.293566    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702068    2.924598   18.195745    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598608    0.378473   18.907085    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350286    2.540152   18.938210    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858377    4.393314   10.121571    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687237    6.596732   10.121219    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.210408    8.392044   10.692454    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389663    6.230183   10.839994    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866479    8.044638   11.559388    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064624    5.866268   11.569805    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546261    7.704462   12.502848    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747778    5.512572   12.493836    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282056    7.313640   13.268581    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496362    5.128536   13.258902    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.981384    6.963606   14.074756    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.161216    4.775593   14.059140    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.656249    6.609237   14.906157    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861017    4.384236   14.895216    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.358068    6.267912   15.730366    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.151418    8.441622   15.738183    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.109737    5.860396   16.523529    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898523    8.057790   16.520215    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782806    5.493277   17.458358    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.555049    7.693748   17.426262    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.443711    5.156034   18.350739    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.243124    7.352707   18.325003    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.189133    4.756979   18.954413    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.998027    6.984800   18.936649    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:30:10  -138.360773  -2.80
iter:   2 15:31:27  -140.794498  -2.75  -2.63
iter:   3 15:32:42  -138.208244  -3.16  -2.06
iter:   4 15:33:57  -138.204140  -4.09  -3.17
iter:   5 15:35:13  -138.200893c -4.84  -3.24
iter:   6 15:36:28  -138.199720c -5.03  -3.37
iter:   7 15:37:44  -138.199188c -5.14  -3.51
iter:   8 15:38:58  -138.198997c -5.40  -3.66
iter:   9 15:40:14  -138.199019c -5.80  -3.82
iter:  10 15:41:30  -138.199360c -5.83  -3.90
iter:  11 15:42:45  -138.198678c -5.84  -3.66
iter:  12 15:44:01  -138.198649c -6.35  -4.05c
iter:  13 15:45:16  -138.198551c -6.64  -4.11c
iter:  14 15:46:32  -138.198509c -6.80  -4.23c
iter:  15 15:47:47  -138.198485c -6.84  -4.37c
iter:  16 15:49:03  -138.198361c -6.87  -4.54c
iter:  17 15:50:18  -138.198429c -7.28  -4.27c
iter:  18 15:51:34  -138.198431c -7.69c -4.67c

Converged after 18 iterations.

Dipole moment: (-151.893677, 0.657489, -0.013487) |e|*Ang

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

Kinetic:       -244.030983
Potential:      +39.505381
External:        +0.000000
XC:             +71.007496
Entropy (-ST):   -2.520231
Local:           -3.420210
--------------------------
Free energy:   -139.458546
Extrapolated:  -138.198431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39677    1.51152
  0   358     -0.36671    1.39226
  0   359     -0.35209    1.32869
  0   360     -0.30340    1.09761

  1   357     -0.32537    1.20482
  1   358     -0.31295    1.14464
  1   359     -0.27925    0.97719
  1   360     -0.27038    0.93293


Fermi level: -0.28381

No gap

Forces in eV/Ang:
  0 Pd    0.01652   -0.01300   -0.00932
  1 Pd   -0.00538   -0.01335   -0.01357
  2 Au   -0.01018   -0.00278   -0.00999
  3 Pd    0.00120    0.00950   -0.02186
  4 Pd   -0.00213   -0.02332    0.01237
  5 Au    0.03960   -0.02268   -0.01146
  6 Pd   -0.01262    0.00803    0.03007
  7 Pd   -0.00543   -0.01395    0.00753
  8 Pd   -0.01170    0.01053    0.01125
  9 Au   -0.03404    0.00603    0.02074
 10 Pd    0.00264    0.01432   -0.04726
 11 Pd   -0.02265    0.00682   -0.05767
 12 Pd   -0.01082   -0.00947    0.05391
 13 Pd    0.00250   -0.01382    0.04400
 14 Pd    0.00947    0.00158   -0.01948
 15 Au    0.00382   -0.01769   -0.01658
 16 Pd    0.00675   -0.00489   -0.03800
 17 Au   -0.00127   -0.01452   -0.01416
 18 Pd   -0.01682    0.02449   -0.00734
 19 Pd   -0.03799    0.01109   -0.02805
 20 Au    0.00553    0.01478   -0.01350
 21 Pd   -0.00774   -0.01429   -0.00954
 22 Pd   -0.00151   -0.00278   -0.02191
 23 Pd    0.02659    0.00165   -0.01612
 24 Pd    0.00667   -0.00369   -0.00086
 25 Pd    0.01060   -0.00587   -0.00110
 26 Au    0.01540    0.00192   -0.01022
 27 Pd    0.00739   -0.01177    0.00789
 28 Pd    0.01716    0.00349    0.00302
 29 Pd    0.01110   -0.01455    0.03617
 30 Pd    0.00170    0.00486    0.01234
 31 Pd    0.01001   -0.01059    0.02477
 32 Pd   -0.02115    0.01661    0.02067
 33 Pd   -0.02228    0.03471    0.01967
 34 Pd   -0.01131    0.00074   -0.02341
 35 Pd   -0.01446    0.01483   -0.02364
 36 Pd    0.00396    0.01167    0.05041
 37 Pd    0.01852   -0.00474    0.06239
 38 Pd    0.00484    0.00102    0.02277
 39 Pd    0.01467   -0.00661    0.01808
 40 Au    0.00806    0.00965    0.00916
 41 Pd   -0.00302    0.01466   -0.02452
 42 Pd   -0.01632    0.01385   -0.01878
 43 Pd    0.00456    0.00831   -0.00681
 44 Au    0.00582   -0.01236    0.00103
 45 Au    0.00697    0.00529    0.00467
 46 Pd    0.00988   -0.00451   -0.00001
 47 Pd   -0.00198   -0.00897   -0.00906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320444   -0.061399   10.094528    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085023    2.200116   10.122329    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605078    4.032448   10.712260    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.767300    1.844262   10.796936    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.289603    3.690997   11.572979    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.472724    1.453516   11.468791    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942526    3.329691   12.502604    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153390    1.105845   12.483667    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699750    2.930474   13.245596    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.902168    0.727520   13.265235    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383027    2.558024   14.049499    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601014    0.371234   14.082358    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079998    2.198382   14.918362    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286313    0.001551   14.917081    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777377    1.825505   15.748253    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.566999    4.041552   15.724586    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504260    1.429563   16.504435    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.306664    3.632446   16.533273    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178639    1.079815   17.432467    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.018801    3.286867   17.458037    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.882165    0.761558   18.296091    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701700    2.922219   18.193145    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598524    0.378379   18.897492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.353328    2.540005   18.931032    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859579    4.392906   10.127564    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690794    6.595459   10.127387    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.216377    8.391222   10.683872    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391816    6.227403   10.842075    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867921    8.046195   11.555550    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065539    5.865148   11.572341    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.545296    7.706995   12.510651    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750043    5.510190   12.502276    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279267    7.318256   13.270006    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491325    5.134010   13.260532    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.978686    6.964045   14.068325    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.156512    4.779716   14.054128    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.656357    6.611074   14.917041    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863803    4.383155   14.908469    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.358767    6.267257   15.739508    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.153614    8.440247   15.745574    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.109245    5.862221   16.521403    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.897178    8.061392   16.511605    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781788    5.494380   17.458824    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556681    7.693492   17.427598    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.444433    5.153943   18.358127    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.244059    7.353635   18.332780    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.190862    4.756562   18.950219    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.998104    6.985037   18.930732    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:53:23  -138.353185  -2.87
iter:   2 15:54:39  -140.371808  -2.82  -2.66
iter:   3 15:55:55  -138.208332  -3.22  -2.09
iter:   4 15:57:10  -138.207235  -4.28  -3.28
iter:   5 15:58:27  -138.205625c -4.97  -3.32
iter:   6 15:59:42  -138.205318c -5.17  -3.44
iter:   7 16:00:55  -138.204671c -5.35  -3.52
iter:   8 16:02:11  -138.204603c -5.51  -3.72
iter:   9 16:03:25  -138.204948c -5.79  -3.77
iter:  10 16:04:39  -138.204342c -6.13  -3.82
iter:  11 16:05:53  -138.204420c -6.09  -4.02c
iter:  12 16:07:08  -138.204193c -6.30  -4.03c
iter:  13 16:08:23  -138.204195c -6.64  -4.22c
iter:  14 16:09:37  -138.204064c -6.97  -4.23c
iter:  15 16:10:52  -138.204161c -7.15  -4.44c
iter:  16 16:12:06  -138.203999c -7.01  -4.35c
iter:  17 16:13:20  -138.204048c -7.44c -4.66c

Converged after 17 iterations.

Dipole moment: (-151.313503, 1.265950, -0.011633) |e|*Ang

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

Kinetic:       -243.907643
Potential:      +39.382172
External:        +0.000000
XC:             +71.002980
Entropy (-ST):   -2.518829
Local:           -3.422143
--------------------------
Free energy:   -139.463462
Extrapolated:  -138.204048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40066    1.51546
  0   358     -0.36905    1.39022
  0   359     -0.35370    1.32332
  0   360     -0.30761    1.10450

  1   357     -0.32786    1.20327
  1   358     -0.31631    1.14729
  1   359     -0.28287    0.98119
  1   360     -0.27136    0.92376


Fermi level: -0.28663

No gap

Forces in eV/Ang:
  0 Pd    0.01200   -0.01172   -0.01239
  1 Pd    0.00183    0.00072   -0.00175
  2 Au    0.00561   -0.00447    0.01991
  3 Pd    0.00705   -0.00094    0.01337
  4 Pd    0.00694   -0.00715    0.00957
  5 Au    0.00601   -0.00531   -0.00252
  6 Pd   -0.00013   -0.00196   -0.00367
  7 Pd    0.00389   -0.00614    0.00302
  8 Pd   -0.01601   -0.00165    0.00231
  9 Au   -0.00819    0.01473    0.00874
 10 Pd    0.00032   -0.00120   -0.00700
 11 Pd   -0.00776    0.00277   -0.01356
 12 Pd   -0.00782   -0.00600   -0.00013
 13 Pd   -0.00706   -0.00015   -0.00147
 14 Pd    0.00872    0.00430   -0.02383
 15 Au   -0.00023   -0.00869   -0.02306
 16 Pd   -0.00838   -0.00502   -0.00912
 17 Au   -0.00407    0.00702   -0.00648
 18 Pd   -0.00982   -0.00110    0.00478
 19 Pd   -0.01688    0.00512   -0.01447
 20 Au    0.00359    0.00305   -0.01813
 21 Pd   -0.00032   -0.00020   -0.01522
 22 Pd    0.00216    0.00198   -0.01851
 23 Pd    0.00988   -0.00836   -0.01017
 24 Pd   -0.00669   -0.00315    0.00878
 25 Pd    0.00443   -0.00439    0.00309
 26 Au    0.00732   -0.01357    0.01914
 27 Pd    0.01012   -0.00822    0.01749
 28 Pd    0.01328   -0.00436    0.00906
 29 Pd    0.00886   -0.00716    0.02588
 30 Pd    0.00533   -0.01367   -0.01163
 31 Pd   -0.00126    0.00354    0.00901
 32 Pd   -0.01971    0.00109    0.02354
 33 Pd   -0.00861    0.02109    0.01463
 34 Pd    0.00242   -0.00388    0.00721
 35 Pd   -0.00026    0.00608    0.01374
 36 Pd   -0.00292    0.01118    0.00289
 37 Pd   -0.00222    0.00481    0.00282
 38 Pd    0.00861   -0.00107   -0.00255
 39 Pd    0.00400   -0.00298   -0.00586
 40 Au    0.00008    0.00590    0.00046
 41 Pd    0.00237    0.00813   -0.00511
 42 Pd    0.00211    0.00826   -0.00952
 43 Pd   -0.00043    0.00906    0.01003
 44 Au   -0.00667   -0.00077   -0.02207
 45 Au   -0.00383    0.01047   -0.00814
 46 Pd    0.00517   -0.00385    0.00441
 47 Pd    0.00351    0.00292   -0.00125

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.156    32.156   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    123.573   123.573   1.1% |
Hamiltonian:                                19.942     0.089   0.0% |
 Atomic:                                     4.043     2.238   0.0% |
  XC Correction:                             1.805     1.805   0.0% |
 Calculate atomic Hamiltonians:             10.241    10.241   0.1% |
 Communicate:                                0.034     0.034   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 5.482     5.482   0.0% |
LCAO initialization:                       125.351     0.479   0.0% |
 LCAO eigensolver:                           8.510     0.002   0.0% |
  Calculate projections:                     0.060     0.060   0.0% |
  DenseAtomicCorrection:                     0.055     0.055   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.695     0.695   0.0% |
  Potential matrix:                          7.646     7.646   0.1% |
  Sum over cells:                            0.047     0.047   0.0% |
 LCAO to grid:                             114.690   114.690   1.0% |
 Set positions (LCAO WFS):                   1.671     0.375   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.887     0.887   0.0% |
  ST tci:                                    0.326     0.326   0.0% |
  mktci:                                     0.080     0.080   0.0% |
PWDescriptor:                                0.556     0.556   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                               10934.343   433.788   3.8% |-|
 Davidson:                                9267.553  1895.227  16.8% |------|
  Apply H:                                 833.559   820.625   7.3% |--|
   HMM T:                                   12.934    12.934   0.1% |
  Subspace diag:                          1540.893     0.038   0.0% |
   calc_h_matrix:                         1092.685   271.735   2.4% ||
    Apply H:                               820.950   807.711   7.2% |--|
     HMM T:                                 13.239    13.239   0.1% |
   diagonalize:                             28.308    28.308   0.3% |
   rotate_psi:                             419.862   419.862   3.7% ||
  calc. matrices:                         3333.543  1683.522  14.9% |-----|
   Apply H:                               1650.021  1623.943  14.4% |-----|
    HMM T:                                  26.078    26.078   0.2% |
  diagonalize:                             847.463   847.463   7.5% |--|
  rotate_psi:                              816.868   816.868   7.2% |--|
 Density:                                  759.699     0.008   0.0% |
  Atomic density matrices:                   2.047     2.047   0.0% |
  Mix:                                     292.886   292.886   2.6% ||
  Multipole moments:                         0.144     0.144   0.0% |
  Pseudo density:                          464.614   464.608   4.1% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              439.763     2.029   0.0% |
  Atomic:                                   62.811    20.048   0.2% |
   XC Correction:                           42.763    42.763   0.4% |
  Calculate atomic Hamiltonians:           243.381   243.381   2.2% ||
  Communicate:                               1.135     1.135   0.0% |
  Poisson:                                   1.051     1.051   0.0% |
  XC 3D grid:                              129.356   129.356   1.1% |
 Orthonormalize:                            33.540     0.003   0.0% |
  calc_s_matrix:                             5.455     5.455   0.0% |
  inverse-cholesky:                          0.513     0.513   0.0% |
  projections:                              18.714    18.714   0.2% |
  rotate_psi_s:                              8.855     8.855   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      52.073    52.073   0.5% |
-------------------------------------------------------------------
Total:                                             11288.026 100.0%

Memory usage: 1.33 GiB
Date: Fri Mar 24 16:13:40 2023
