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

User:   lacmarco@node031.cluster
Date:   Thu Mar 23 06:45:50 2023
Arch:   x86_64
Pid:    63121
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: 222.71 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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Pd      Au     Pd             
              Pd      Au     Au                   
        Pd             Au             Pd          
                PPd            PPd                
          Au             Au             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Au                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 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 Au     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 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 Au     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 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     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 06:49:55  -177.786533
iter:   2 06:51:19  -168.963444  -1.28  -1.20
iter:   3 06:52:44  -178.208005  -1.48  -1.25
iter:   4 06:54:08  -159.205131  -1.45  -1.23
iter:   5 06:55:31  -147.786159  -0.75  -1.33
iter:   6 06:56:54  -143.529195  -1.54  -1.63
iter:   7 06:58:17  -140.609464  -2.11  -1.78
iter:   8 06:59:41  -139.705873  -1.86  -1.84
iter:   9 07:01:02  -138.151289  -2.56  -1.93
iter:  10 07:02:09  -137.721733  -2.61  -2.01
iter:  11 07:03:11  -137.550502  -2.78  -2.08
iter:  12 07:04:27  -137.376672c -3.27  -2.18
iter:  13 07:05:50  -137.493368c -3.12  -2.25
iter:  14 07:07:13  -137.600421c -3.12  -2.32
iter:  15 07:08:35  -137.269820c -3.40  -2.35
iter:  16 07:09:57  -137.193231  -3.79  -2.47
iter:  17 07:11:20  -137.111798c -3.56  -2.63
iter:  18 07:12:42  -137.097211c -3.81  -2.82
iter:  19 07:14:03  -137.102857c -4.25  -3.03
iter:  20 07:15:26  -137.096800c -4.52  -3.05
iter:  21 07:16:48  -137.091797c -4.81  -3.06
iter:  22 07:18:11  -137.090252c -4.73  -3.25
iter:  23 07:19:36  -137.087864c -5.16  -3.30
iter:  24 07:20:59  -137.087963c -5.64  -3.40
iter:  25 07:22:22  -137.088369c -5.88  -3.47
iter:  26 07:23:46  -137.087551c -5.88  -3.53
iter:  27 07:25:09  -137.088527c -5.74  -3.48
iter:  28 07:26:33  -137.088302c -6.08  -3.64
iter:  29 07:27:55  -137.088036c -6.25  -3.68
iter:  30 07:29:18  -137.088461c -6.22  -3.74
iter:  31 07:30:39  -137.088642c -6.19  -3.84
iter:  32 07:32:02  -137.087806c -6.41  -3.96
iter:  33 07:33:25  -137.088314c -6.72  -3.82
iter:  34 07:34:47  -137.088088c -6.90  -4.11c
iter:  35 07:36:09  -137.087908c -7.09  -4.14c
iter:  36 07:37:34  -137.087940c -7.11  -4.17c
iter:  37 07:38:56  -137.087880c -7.27  -4.29c
iter:  38 07:40:19  -137.087628c -7.46c -4.39c

Converged after 38 iterations.

Dipole moment: (-157.187040, -0.057706, 0.038044) |e|*Ang

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

Kinetic:       -228.350826
Potential:      +29.730378
External:        +0.000000
XC:             +66.028419
Entropy (-ST):   -2.559154
Local:           -3.216021
--------------------------
Free energy:   -138.367204
Extrapolated:  -137.087628

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41160    1.54795
  0   355     -0.39186    1.47518
  0   356     -0.37217    1.39550
  0   357     -0.34507    1.27547

  1   354     -0.33779    1.24151
  1   355     -0.33157    1.21201
  1   356     -0.31346    1.12408
  1   357     -0.29544    1.03461


Fermi level: -0.28851

No gap

Forces in eV/Ang:
  0 Pd   -0.02952   -0.09312    0.42131
  1 Au   -0.09683   -0.11305   -0.07540
  2 Pd    0.13564   -0.01209    0.15417
  3 Pd    0.22304   -0.17618    0.18374
  4 Pd   -0.23214    0.03349   -0.28986
  5 Pd   -0.08156    0.01342   -0.18948
  6 Pd    0.01508   -0.02007    0.13081
  7 Pd   -0.17325    0.07351    0.00573
  8 Pd    0.12803   -0.00268   -0.10239
  9 Pd    0.14409    0.01757   -0.12098
 10 Pd   -0.09359   -0.13561    0.03420
 11 Pd    0.12973   -0.10811   -0.03037
 12 Pd   -0.11616   -0.11383   -0.41628
 13 Pd   -0.26433    0.19017   -0.20924
 14 Au    0.14489   -0.08955   -0.14193
 15 Pd   -0.02804    0.04749   -0.02854
 16 Pd    0.05301   -0.03795    0.05923
 17 Pd   -0.30937   -0.37076    0.01214
 18 Au   -0.19671   -0.03954    0.57829
 19 Au    0.24950   -0.09355    0.75259
 20 Pd    0.25142   -0.10499    0.17802
 21 Pd    0.23469    0.02800    0.04568
 22 Pd   -0.11387    0.04150   -0.45540
 23 Pd   -0.21853    0.04747   -0.27403
 24 Au    0.08982    0.10734   -0.05396
 25 Pd    0.09613    0.03263    0.45150
 26 Pd    0.07673   -0.06532    0.03250
 27 Pd   -0.11087   -0.02243   -0.01431
 28 Pd   -0.00759    0.07193   -0.21259
 29 Pd    0.02060    0.13625   -0.39574
 30 Pd   -0.21174    0.04523   -0.15104
 31 Pd    0.05948    0.14851    0.05588
 32 Au    0.03041    0.28856   -0.31069
 33 Pd   -0.30146   -0.22402   -0.19020
 34 Pd    0.34611    0.15975   -0.05680
 35 Au    0.13672   -0.42247   -0.25884
 36 Pd   -0.16707    0.03309   -0.11898
 37 Pd    0.28480    0.10957   -0.33559
 38 Au   -0.61733   -0.04589    0.01701
 39 Pd    0.12701    0.23010   -0.16734
 40 Au    0.62147    0.19637   -0.02956
 41 Pd    0.24486   -0.06236    0.09313
 42 Pd    0.33335    0.09564    0.27281
 43 Pd   -0.31300   -0.02410    0.26730
 44 Pd   -0.30229   -0.16500    0.03317
 45 Au   -0.17229    0.34735    0.74082
 46 Au   -0.18601   -0.14064    0.42245
 47 Pd    0.16661    0.18887   -0.21772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.277934   -0.009312   10.042131    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.066389    2.187340    9.992460    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601670    4.029641   10.834804    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815225    1.814587   10.837760    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257671    3.667757   11.609788    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477543    1.467106   11.619825    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975173    3.295960   12.471241    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161154    1.106674   12.458732    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703317    2.931258   13.267308    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909736    0.734638   13.265448    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373933    2.551525   14.100353    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601080    0.355629   14.093896    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064456    2.187262   14.874691    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254453    0.019017   14.895396    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.807410    1.823249   15.721513    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585302    4.035598   15.732852    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491001    1.461968   16.561016    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.249949    3.627332   16.556307    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.158808    1.095369   17.432309    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.998615    3.288612   17.449738    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920469    0.722383   18.211668    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713983    2.934327   18.198434    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576719    0.370591   18.967713    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361440    2.569833   18.985850    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880241    4.408024    9.994604    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676057    6.599198   10.045150    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186152    8.421607   10.822636    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372205    6.227251   10.817956    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.870499    8.068892   11.617515    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078132    5.876679   11.599199    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542864    7.699781   12.443056    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.774799    5.511464   12.463748    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.283927    7.357672   13.246477    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.455554    5.107770   13.258526    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.008276    6.978351   14.091253    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.192151    4.721484   14.071049    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.649737    6.599244   14.904422    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.899738    4.408247   14.882760    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.321560    6.224905   15.737407    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.191180    8.451149   15.718973    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.138219    5.882690   16.552137    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.895744    8.055462   16.564406    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.802186    5.506176   17.401761    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.532738    7.692848   17.401210    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.455471    5.113671   18.197183    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.263657    7.363552   18.267948    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.159878    4.749667   19.055498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.990326    6.981263   18.991481    ( 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 07:42:19  -153.901745  -1.19
iter:   2 07:43:43  -215.168693  -0.91  -1.66
iter:   3 07:45:08  -144.963960  -1.58  -1.31
iter:   4 07:46:33  -138.765199  -1.99  -1.90
iter:   5 07:47:58  -137.964886  -2.67  -2.21
iter:   6 07:49:23  -137.997501  -2.70  -2.35
iter:   7 07:50:46  -137.847019c -3.26  -2.34
iter:   8 07:52:13  -137.524178  -3.43  -2.39
iter:   9 07:53:42  -137.513333c -3.68  -2.73
iter:  10 07:55:09  -137.498204c -4.02  -2.78
iter:  11 07:56:36  -137.488301c -4.60  -2.92
iter:  12 07:58:05  -137.488120c -4.67  -3.00
iter:  13 07:59:33  -137.483601c -4.29  -3.07
iter:  14 08:01:02  -137.485458c -4.90  -3.17
iter:  15 08:02:29  -137.482511c -5.00  -3.28
iter:  16 08:03:57  -137.482240c -5.17  -3.35
iter:  17 08:05:24  -137.480925c -5.28  -3.55
iter:  18 08:06:53  -137.481453c -5.42  -3.64
iter:  19 08:08:22  -137.480646c -5.98  -3.77
iter:  20 08:09:51  -137.481633c -5.93  -3.82
iter:  21 08:11:18  -137.480454c -6.25  -3.81
iter:  22 08:12:47  -137.480949c -6.30  -4.01c
iter:  23 08:14:16  -137.480634c -6.70  -4.05c
iter:  24 08:15:40  -137.480715c -6.87  -4.20c
iter:  25 08:17:06  -137.480476c -6.88  -4.22c
iter:  26 08:18:31  -137.480744c -7.21  -4.39c
iter:  27 08:19:58  -137.480490c -7.03  -4.32c
iter:  28 08:21:25  -137.480642c -7.51c -4.60c

Converged after 28 iterations.

Dipole moment: (-156.739923, -0.558231, 0.029169) |e|*Ang

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

Kinetic:       -236.983725
Potential:      +36.755646
External:        +0.000000
XC:             +67.253470
Entropy (-ST):   -2.557947
Local:           -3.227060
--------------------------
Free energy:   -138.759616
Extrapolated:  -137.480642

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41257    1.52347
  0   355     -0.40145    1.48196
  0   356     -0.38065    1.39820
  0   357     -0.35014    1.26267

  1   354     -0.34760    1.25083
  1   355     -0.33874    1.20887
  1   356     -0.31754    1.10559
  1   357     -0.30016    1.01910


Fermi level: -0.29634

No gap

Forces in eV/Ang:
  0 Pd    0.00818   -0.05789    0.24378
  1 Au    0.04161   -0.04110    0.03732
  2 Pd   -0.00618   -0.03957   -0.00582
  3 Pd    0.03648   -0.01309    0.03925
  4 Pd   -0.07068    0.01062   -0.22138
  5 Pd   -0.04189    0.02520   -0.13143
  6 Pd    0.07191   -0.01655   -0.19757
  7 Pd   -0.10820    0.12322   -0.07390
  8 Pd    0.04660   -0.06414   -0.04892
  9 Pd    0.12153    0.03701   -0.09636
 10 Pd   -0.13122   -0.03109   -0.05647
 11 Pd    0.03294   -0.00325   -0.07247
 12 Pd    0.03646   -0.08690    0.11902
 13 Pd   -0.04792    0.00728    0.03331
 14 Au   -0.02551    0.07385    0.00094
 15 Pd   -0.09802   -0.07214   -0.05837
 16 Pd   -0.00558   -0.07810   -0.09163
 17 Pd    0.14552    0.03901   -0.03089
 18 Au    0.07867   -0.06547    0.21899
 19 Au    0.05866   -0.02078    0.25692
 20 Pd    0.09286   -0.03273    0.02036
 21 Pd    0.08121   -0.00096   -0.01650
 22 Pd   -0.04512    0.05944   -0.18452
 23 Pd   -0.18525    0.05019   -0.03487
 24 Au    0.07733   -0.04991    0.05709
 25 Pd    0.04639   -0.00842    0.23054
 26 Pd    0.06022    0.03207   -0.07953
 27 Pd   -0.02140   -0.03235   -0.00772
 28 Pd   -0.03697    0.03348   -0.17484
 29 Pd    0.00477    0.03863   -0.20757
 30 Pd   -0.07502    0.02769    0.05890
 31 Pd   -0.07905    0.04027   -0.05481
 32 Au   -0.00205   -0.14016    0.09890
 33 Pd    0.01893   -0.00724   -0.01490
 34 Pd   -0.01075    0.05227   -0.13252
 35 Au   -0.10827    0.19004    0.02913
 36 Pd   -0.05491    0.05043   -0.04753
 37 Pd    0.09771   -0.07236    0.01307
 38 Au    0.17453    0.09935    0.01760
 39 Pd   -0.12687   -0.03709    0.05127
 40 Au   -0.14471   -0.10064   -0.01695
 41 Pd    0.13797    0.06163   -0.09668
 42 Pd    0.19095   -0.04642    0.16259
 43 Pd   -0.02373   -0.02991    0.17735
 44 Pd   -0.02186    0.01805    0.07469
 45 Au   -0.06766   -0.05472    0.23508
 46 Au   -0.17193    0.07660    0.01202
 47 Pd    0.05381    0.05430   -0.08664

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.278259   -0.018019   10.079419    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.069171    2.180161    9.995198    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603831    4.024783   10.837399    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.824201    1.809324   10.846224    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244525    3.669703   11.577894    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470941    1.470321   11.600522    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.983855    3.293610   12.451046    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144896    1.122561   12.450262    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711453    2.923744   13.259446    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.926926    0.739314   13.251676    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.356689    2.545031   14.094514    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607664    0.352956   14.084826    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066230    2.174741   14.879693    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.243271    0.023900   14.894827    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.807520    1.829934   15.718609    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573310    4.028219   15.725459    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491477    1.452082   16.551619    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.260301    3.623997   16.552973    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.163779    1.086917   17.470046    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.010732    3.284211   17.495587    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.936603    0.716348   18.217814    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.728407    2.934809   18.197486    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569056    0.378383   18.936591    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.335262    2.576675   18.975978    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.891138    4.404499   10.000097    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683491    6.598912   10.081539    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.194783    8.423949   10.814079    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.367364    6.223013   10.816754    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866040    8.074312   11.592673    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.079124    5.884062   11.566663    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.529646    7.703961   12.446698    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766871    5.519298   12.458562    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.284334    7.347501   13.251381    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.451355    5.102172   13.252756    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.014373    6.987820   14.074639    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.182464    4.734611   14.068941    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.639806    6.605810   14.896369    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.917145    4.402159   14.877156    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.328747    6.235483   15.739815    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.179125    8.451721   15.721382    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.134586    5.875157   16.549539    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.916985    8.061304   16.555142    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.831464    5.502809   17.426457    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.523334    7.688859   17.427505    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.446512    5.112267   18.206572    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.252133    7.364563   18.311007    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.135938    4.755588   19.065864    ( 0.0000,  0.0000,  0.0000)
  47 Pd     9.000119    6.991585   18.976785    ( 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 08:23:29  -142.271004  -1.78
iter:   2 08:24:57  -166.536165  -1.44  -1.92
iter:   3 08:26:25  -140.074705  -2.01  -1.56
iter:   4 08:27:51  -137.837822  -2.49  -2.16
iter:   5 08:29:18  -137.660909  -3.25  -2.55
iter:   6 08:30:44  -137.614300c -3.35  -2.71
iter:   7 08:32:08  -137.612235c -4.20  -2.88
iter:   8 08:33:32  -137.589307c -4.33  -2.88
iter:   9 08:34:57  -137.586588c -4.37  -3.07
iter:  10 08:36:23  -137.584272c -4.91  -3.21
iter:  11 08:37:49  -137.583776c -5.12  -3.31
iter:  12 08:39:13  -137.582061c -4.93  -3.39
iter:  13 08:40:37  -137.582474c -5.55  -3.56
iter:  14 08:42:01  -137.581893c -5.63  -3.64
iter:  15 08:43:25  -137.584068c -5.73  -3.61
iter:  16 08:44:50  -137.581597c -5.77  -3.65
iter:  17 08:46:15  -137.581664c -6.10  -3.89
iter:  18 08:47:40  -137.581662c -6.41  -4.08c
iter:  19 08:49:06  -137.581778c -6.65  -4.17c
iter:  20 08:50:34  -137.581606c -6.97  -4.27c
iter:  21 08:52:00  -137.582048c -6.75  -4.28c
iter:  22 08:53:24  -137.581694c -7.24  -4.26c
iter:  23 08:54:39  -137.581796c -7.40  -4.50c
iter:  24 08:55:45  -137.581818c -7.59c -4.55c

Converged after 24 iterations.

Dipole moment: (-157.128764, -0.224231, 0.024239) |e|*Ang

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

Kinetic:       -240.098161
Potential:      +39.299180
External:        +0.000000
XC:             +67.718891
Entropy (-ST):   -2.548763
Local:           -3.227345
--------------------------
Free energy:   -138.856199
Extrapolated:  -137.581818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41568    1.50830
  0   355     -0.40828    1.48038
  0   356     -0.38598    1.39013
  0   357     -0.35771    1.26418

  1   354     -0.35757    1.26355
  1   355     -0.34354    1.19711
  1   356     -0.32511    1.10718
  1   357     -0.30380    1.00104


Fermi level: -0.30359

No gap

Forces in eV/Ang:
  0 Pd    0.02501   -0.03881    0.07629
  1 Au    0.05388   -0.02291   -0.01919
  2 Pd   -0.04266   -0.02728   -0.05884
  3 Pd    0.00259    0.02472   -0.09601
  4 Pd    0.03245    0.03131   -0.08866
  5 Pd   -0.02200    0.00453   -0.09882
  6 Pd   -0.06230    0.04724   -0.00869
  7 Pd    0.01060    0.03734    0.06353
  8 Pd   -0.01119   -0.01406   -0.03274
  9 Pd   -0.03433   -0.01945   -0.00237
 10 Pd    0.01741    0.06060   -0.05383
 11 Pd   -0.04855    0.03424   -0.08872
 12 Pd    0.00267    0.04709    0.06694
 13 Pd    0.03597   -0.03043    0.07473
 14 Au   -0.08297   -0.02483    0.03173
 15 Pd    0.08135    0.04065   -0.01440
 16 Pd    0.08435    0.00928   -0.09963
 17 Pd    0.10228    0.01031   -0.01857
 18 Au    0.03638   -0.00615    0.11848
 19 Au    0.00302    0.04514    0.13803
 20 Pd   -0.01081   -0.01918   -0.03923
 21 Pd   -0.02164   -0.00263   -0.02792
 22 Pd    0.01082    0.04736   -0.00766
 23 Pd   -0.06940    0.01807   -0.00531
 24 Au    0.06853   -0.06092   -0.01961
 25 Pd    0.01738   -0.02488    0.04123
 26 Pd   -0.00693    0.00993   -0.01889
 27 Pd    0.03444   -0.00823    0.01851
 28 Pd   -0.01658    0.01280   -0.13372
 29 Pd   -0.03678   -0.01013   -0.10288
 30 Pd    0.02307    0.01907    0.15749
 31 Pd   -0.07422   -0.03198    0.01265
 32 Au   -0.01683    0.04097   -0.02767
 33 Pd    0.01425    0.03946    0.03812
 34 Pd   -0.08720   -0.00525   -0.04729
 35 Au    0.04015   -0.02919   -0.08464
 36 Pd    0.06670   -0.02079    0.04250
 37 Pd   -0.09802   -0.01898    0.04800
 38 Au    0.01052    0.02987    0.10727
 39 Pd   -0.02394   -0.04780    0.09097
 40 Au    0.01283   -0.05408    0.01595
 41 Pd   -0.06483   -0.06124   -0.16722
 42 Pd   -0.04773   -0.02636    0.04103
 43 Pd    0.11437   -0.04109    0.09274
 44 Pd    0.07038    0.05967    0.01072
 45 Au   -0.01592   -0.06425    0.12343
 46 Au   -0.09998    0.06519   -0.03799
 47 Pd    0.02315   -0.02402   -0.08739

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281373   -0.026799   10.105751    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076464    2.173855    9.993342    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600065    4.019414   10.831858    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.829281    1.809398   10.838369    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242257    3.674612   11.552832    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465160    1.472192   11.579542    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.979329    3.298588   12.443106    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139040    1.133748   12.455150    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713889    2.919104   13.251700    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.929948    0.738722   13.245433    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.351809    2.549433   14.085689    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604787    0.355628   14.069964    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066532    2.175285   14.887537    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.241996    0.023046   14.902813    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.797923    1.828769   15.720671    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578919    4.030872   15.720665    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502675    1.449290   16.535796    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.275300    3.621788   16.549432    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.169073    1.082702   17.502852    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.017214    3.287701   17.534998    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.942862    0.710996   18.216248    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.732545    2.934829   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566838    0.387585   18.921083    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.315237    2.581842   18.969906    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.904493    4.396096    9.999358    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689090    6.595849   10.103270    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.197634    8.425695   10.808647    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.369226    6.220232   10.818560    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862206    8.078421   11.565034    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074961    5.886399   11.538912    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526287    7.708233   12.467123    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754826    5.519109   12.458546    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.282540    7.350608   13.247835    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.449740    5.103695   13.254250    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.007728    6.991706   14.062017    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.184725    4.733303   14.055838    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.643492    6.605858   14.897990    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.913031    4.398117   14.879081    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.329041    6.242990   15.754429    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172305    8.447277   15.732808    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.138622    5.866648   16.550399    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.918285    8.055368   16.531006    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.838509    5.498777   17.442655    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.532374    7.681995   17.450829    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.450209    5.118296   18.211682    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.244710    7.358913   18.347442    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.113081    4.765235   19.067536    ( 0.0000,  0.0000,  0.0000)
  47 Pd     9.007771    6.993591   18.958825    ( 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 08:57:32  -138.718500  -2.17
iter:   2 08:58:57  -143.655526  -2.13  -2.23
iter:   3 09:00:22  -138.383885  -2.51  -1.92
iter:   4 09:01:44  -137.672527  -3.26  -2.38
iter:   5 09:03:06  -137.658802  -3.72  -2.93
iter:   6 09:04:28  -137.641043c -4.20  -2.95
iter:   7 09:05:50  -137.637095c -4.56  -3.17
iter:   8 09:07:13  -137.635617c -4.76  -3.27
iter:   9 09:08:37  -137.634395c -5.09  -3.38
iter:  10 09:10:00  -137.639619c -5.17  -3.48
iter:  11 09:11:23  -137.633780c -5.40  -3.41
iter:  12 09:12:47  -137.633933c -5.69  -3.73
iter:  13 09:14:11  -137.633956c -6.02  -3.83
iter:  14 09:15:37  -137.633705c -6.07  -3.93
iter:  15 09:17:01  -137.634029c -6.20  -4.03c
iter:  16 09:18:23  -137.633535c -6.55  -4.10c
iter:  17 09:19:46  -137.633938c -6.78  -4.15c
iter:  18 09:21:10  -137.633747c -6.95  -4.16c
iter:  19 09:22:32  -137.633714c -6.99  -4.28c
iter:  20 09:23:55  -137.633661c -7.10  -4.38c
iter:  21 09:25:37  -137.633724c -7.54c -4.50c

Converged after 21 iterations.

Dipole moment: (-156.795422, 0.128130, 0.021924) |e|*Ang

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

Kinetic:       -242.277138
Potential:      +41.029414
External:        +0.000000
XC:             +68.107931
Entropy (-ST):   -2.537717
Local:           -3.225073
--------------------------
Free energy:   -138.902582
Extrapolated:  -137.633724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42168    1.50284
  0   355     -0.41450    1.47554
  0   356     -0.39208    1.38431
  0   357     -0.36596    1.26780

  1   354     -0.36501    1.26338
  1   355     -0.35008    1.19267
  1   356     -0.33310    1.10973
  1   357     -0.30943    0.99185


Fermi level: -0.31106

No gap

Forces in eV/Ang:
  0 Pd    0.03022   -0.02290   -0.01093
  1 Au    0.03147   -0.01807   -0.02328
  2 Pd    0.00261    0.01370   -0.03420
  3 Pd   -0.04498    0.01729   -0.10013
  4 Pd    0.04006    0.00195   -0.01657
  5 Pd    0.02962   -0.00732   -0.03902
  6 Pd   -0.04534    0.00412    0.03660
  7 Pd    0.04964    0.01651    0.08205
  8 Pd   -0.06723    0.03387    0.02400
  9 Pd   -0.09256    0.00273    0.03213
 10 Pd    0.07003    0.04852   -0.04445
 11 Pd   -0.05534    0.03498   -0.03789
 12 Pd   -0.00758    0.03060    0.06235
 13 Pd    0.06862    0.00404    0.08165
 14 Au   -0.01907   -0.00080    0.01265
 15 Pd    0.05033    0.01152    0.01261
 16 Pd    0.03199    0.01645   -0.05053
 17 Pd    0.06166   -0.00107   -0.01225
 18 Au    0.01757    0.03128    0.03864
 19 Au   -0.04342    0.03062    0.06092
 20 Pd   -0.05162   -0.02200   -0.03889
 21 Pd   -0.04498    0.00513   -0.05558
 22 Pd    0.02198   -0.00180   -0.00132
 23 Pd    0.02155    0.00246   -0.00030
 24 Au    0.02120   -0.03620   -0.05325
 25 Pd    0.02530   -0.01967   -0.03361
 26 Pd   -0.02812    0.00784   -0.00305
 27 Pd    0.01432    0.00046    0.01901
 28 Pd    0.00495   -0.02080   -0.04354
 29 Pd   -0.01751   -0.01885   -0.02992
 30 Pd    0.02363   -0.00976    0.08915
 31 Pd   -0.03060   -0.03082    0.06107
 32 Au   -0.01025    0.03970    0.01150
 33 Pd    0.01820    0.04688    0.02255
 34 Pd   -0.06445   -0.04197   -0.02063
 35 Au   -0.00003    0.00739   -0.04938
 36 Pd    0.01566   -0.04526    0.06226
 37 Pd   -0.06070   -0.00400    0.05847
 38 Au    0.06524   -0.02235    0.02907
 39 Pd   -0.01197   -0.04254    0.05753
 40 Au   -0.00691   -0.03436   -0.02574
 41 Pd   -0.02681   -0.03422   -0.08132
 42 Pd   -0.07075   -0.00414   -0.04435
 43 Pd    0.02430    0.01998    0.02316
 44 Pd    0.01345    0.00732   -0.00650
 45 Au    0.04557    0.01555    0.05221
 46 Au   -0.00754    0.00601   -0.01628
 47 Pd    0.00972   -0.02807   -0.04120

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286409   -0.033586   10.116778    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.083037    2.168577    9.990003    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599941    4.019257   10.826214    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.825759    1.810902   10.823845    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245110    3.676410   11.539188    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466818    1.472135   11.565787    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973236    3.299997   12.443213    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141911    1.141343   12.466532    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706406    2.921544   13.251879    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920487    0.739709   13.246177    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.357677    2.556209   14.076399    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597436    0.360701   14.059574    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065745    2.177668   14.898726    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.249390    0.024297   14.916001    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.793016    1.829367   15.722402    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585447    4.032004   15.720084    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510005    1.449339   16.523402    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289047    3.620336   16.546331    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.173488    1.084710   17.522590    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.014766    3.292097   17.560862    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.939840    0.705585   18.211487    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.729660    2.935649   18.185058    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568104    0.390829   18.911923    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.309120    2.584556   18.966653    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.912498    4.388478    9.992531    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695240    6.592316   10.109868    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.195789    8.427548   10.805567    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.370857    6.218937   10.821471    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861259    8.077401   11.548134    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071658    5.885571   11.522568    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526568    7.708591   12.485097    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746383    5.516064   12.466336    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280747    7.355522   13.249159    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.451048    5.109625   13.256749    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.998240    6.988354   14.053391    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.183834    4.735818   14.045212    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.644917    6.600570   14.905783    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.906429    4.395682   14.886664    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.339011    6.243317   15.762464    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167145    8.440458   15.743943    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.138461    5.858688   16.546566    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.918339    8.049997   16.512304    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.835117    5.496744   17.444440    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.536307    7.682484   17.464080    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.451393    5.120467   18.213515    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.247374    7.360102   18.370912    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.102561    4.769273   19.067561    ( 0.0000,  0.0000,  0.0000)
  47 Pd     9.012650    6.991886   18.946206    ( 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 09:27:41  -138.015296  -2.47
iter:   2 09:29:04  -140.754270  -2.56  -2.46
iter:   3 09:30:27  -137.775795  -2.93  -2.05
iter:   4 09:31:52  -137.672051  -3.72  -2.74
iter:   5 09:33:16  -137.665695c -4.36  -3.12
iter:   6 09:34:40  -137.663446c -4.53  -3.18
iter:   7 09:36:05  -137.660277c -4.73  -3.32
iter:   8 09:37:31  -137.659736c -5.31  -3.42
iter:   9 09:38:56  -137.658977c -5.37  -3.53
iter:  10 09:40:21  -137.661288c -5.44  -3.70
iter:  11 09:41:48  -137.658796c -5.88  -3.67
iter:  12 09:43:13  -137.659314c -6.20  -3.84
iter:  13 09:44:37  -137.658943c -6.15  -3.96
iter:  14 09:46:01  -137.659303c -6.45  -4.03c
iter:  15 09:47:23  -137.658937c -6.36  -4.11c
iter:  16 09:48:47  -137.659098c -6.76  -4.43c
iter:  17 09:50:12  -137.658827c -7.14  -4.42c
iter:  18 09:51:37  -137.658952c -7.45c -4.50c

Converged after 18 iterations.

Dipole moment: (-156.244982, 0.312974, 0.023024) |e|*Ang

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

Kinetic:       -244.034923
Potential:      +42.454741
External:        +0.000000
XC:             +68.390368
Entropy (-ST):   -2.531459
Local:           -3.203408
--------------------------
Free energy:   -138.924682
Extrapolated:  -137.658952

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42607    1.49906
  0   355     -0.41848    1.47003
  0   356     -0.39667    1.38086
  0   357     -0.37157    1.26878

  1   354     -0.36949    1.25909
  1   355     -0.35584    1.19440
  1   356     -0.33883    1.11140
  1   357     -0.31360    0.98572


Fermi level: -0.31646

No gap

Forces in eV/Ang:
  0 Pd    0.01876   -0.01206   -0.00474
  1 Au   -0.00375   -0.01007   -0.01542
  2 Pd    0.01651    0.00499    0.01202
  3 Pd   -0.00307   -0.00844   -0.02658
  4 Pd    0.01877   -0.00854   -0.01449
  5 Pd    0.00560   -0.00158   -0.00538
  6 Pd   -0.01072    0.00050    0.00832
  7 Pd    0.02138   -0.00654    0.02435
  8 Pd   -0.02523    0.02124   -0.01788
  9 Pd   -0.04088    0.00805    0.00332
 10 Pd    0.01223    0.01615   -0.04145
 11 Pd   -0.01444    0.01622   -0.03355
 12 Pd    0.00627    0.02419    0.05088
 13 Pd    0.01032    0.00101    0.05043
 14 Au   -0.00335   -0.00445    0.00935
 15 Pd    0.04083    0.00114    0.00591
 16 Pd    0.00076    0.02157   -0.01768
 17 Pd   -0.00068   -0.00528    0.00632
 18 Au   -0.01203    0.01480    0.02065
 19 Au   -0.02002   -0.00077    0.03451
 20 Pd   -0.00337   -0.00520   -0.01193
 21 Pd   -0.01698   -0.00689   -0.03782
 22 Pd    0.00215   -0.00738   -0.02166
 23 Pd    0.01327   -0.00005   -0.00736
 24 Au    0.00061    0.00349   -0.02603
 25 Pd    0.01561   -0.01576   -0.01161
 26 Pd   -0.00999   -0.01445    0.01049
 27 Pd    0.00980    0.00018    0.01681
 28 Pd    0.00415   -0.00584   -0.00459
 29 Pd    0.00365   -0.01287   -0.02448
 30 Pd   -0.00185    0.00113    0.02961
 31 Pd   -0.00348   -0.01939    0.00464
 32 Au   -0.00473    0.02323   -0.00251
 33 Pd   -0.00463    0.01236   -0.00534
 34 Pd   -0.01841   -0.00899   -0.02906
 35 Au   -0.00477    0.00572   -0.03774
 36 Pd    0.01826   -0.01024    0.04091
 37 Pd   -0.02744   -0.01203    0.03893
 38 Au    0.00920   -0.02624    0.03051
 39 Pd    0.01436   -0.01074    0.03691
 40 Au   -0.01049    0.00287   -0.00748
 41 Pd   -0.01002    0.00149   -0.02550
 42 Pd   -0.02110    0.00532   -0.04013
 43 Pd    0.01403    0.00814    0.00206
 44 Pd   -0.01763    0.00613   -0.01841
 45 Au    0.01590    0.02275    0.02235
 46 Au    0.01446   -0.00321    0.01580
 47 Pd    0.01444   -0.01458   -0.01778

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291518   -0.039527   10.125753    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.085725    2.163879    9.986409    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602284    4.018992   10.825805    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.825371    1.809648   10.814431    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247792    3.676359   11.526803    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467082    1.472338   11.556318    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969638    3.300940   12.442014    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144344    1.145420   12.474163    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700751    2.924641   13.247532    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912443    0.741647   13.245135    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.359667    2.561090   14.065090    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592822    0.365126   14.048215    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066685    2.181429   14.912057    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252515    0.025155   14.929471    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.789706    1.829270   15.724511    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593905    4.032270   15.719689    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513922    1.451711   16.513779    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296176    3.618513   16.545625    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.174073    1.086602   17.539355    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.012420    3.293510   17.583326    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.940288    0.701829   18.208259    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.727575    2.934852   18.175497    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568011    0.392423   18.901079    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.304782    2.586608   18.962899    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.917710    4.385206    9.986406    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701066    6.588205   10.115637    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.194580    8.426242   10.804895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372821    6.217866   10.825273    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860803    8.077024   11.536517    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.070730    5.884073   11.507313    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.524925    7.709722   12.498596    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740936    5.512510   12.469272    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.279203    7.360419   13.249224    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.450249    5.113360   13.256454    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.991765    6.986978   14.042999    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.182224    4.738552   14.033896    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.647980    6.597676   14.914547    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.900688    4.391948   14.895298    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.344537    6.240930   15.771971    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165940    8.435937   15.755178    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.136815    5.854852   16.543963    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.918590    8.048225   16.498343    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.833729    5.496166   17.442420    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.540212    7.682844   17.473675    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.448685    5.122789   18.212515    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.249057    7.363556   18.390039    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.096784    4.771729   19.071103    ( 0.0000,  0.0000,  0.0000)
  47 Pd     9.018281    6.990010   18.935848    ( 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 09:53:39  -137.858381  -2.65
iter:   2 09:55:03  -138.971378  -2.88  -2.59
iter:   3 09:56:29  -137.801328  -3.17  -2.24
iter:   4 09:57:54  -137.676829  -3.96  -2.69
iter:   5 09:59:20  -137.669937c -4.45  -3.20
iter:   6 10:00:42  -137.668891c -4.93  -3.28
iter:   7 10:02:06  -137.666092c -4.94  -3.40
iter:   8 10:03:28  -137.665668c -5.40  -3.57
iter:   9 10:04:52  -137.665860c -5.51  -3.68
iter:  10 10:06:15  -137.665864c -5.69  -3.88
iter:  11 10:07:39  -137.666411c -6.12  -4.00c
iter:  12 10:09:03  -137.665648c -6.34  -3.99
iter:  13 10:10:27  -137.665890c -6.63  -4.01c
iter:  14 10:11:53  -137.665801c -6.45  -4.20c
iter:  15 10:13:18  -137.665710c -6.75  -4.34c
iter:  16 10:14:44  -137.665664c -7.17  -4.45c
iter:  17 10:16:09  -137.665680c -7.40c -4.48c

Converged after 17 iterations.

Dipole moment: (-155.799402, 0.589732, 0.023656) |e|*Ang

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

Kinetic:       -244.935106
Potential:      +43.171321
External:        +0.000000
XC:             +68.568115
Entropy (-ST):   -2.527107
Local:           -3.206457
--------------------------
Free energy:   -138.929233
Extrapolated:  -137.665680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42923    1.49643
  0   355     -0.42007    1.46112
  0   356     -0.39959    1.37682
  0   357     -0.37526    1.26800

  1   354     -0.37303    1.25760
  1   355     -0.35972    1.19449
  1   356     -0.34275    1.11166
  1   357     -0.31626    0.97972


Fermi level: -0.32032

No gap

Forces in eV/Ang:
  0 Pd   -0.00046    0.00174   -0.00373
  1 Au   -0.00930   -0.00328   -0.00340
  2 Pd    0.00686   -0.00210    0.01419
  3 Pd    0.00221   -0.00811    0.01458
  4 Pd    0.00707   -0.01512    0.01002
  5 Pd    0.00420   -0.00515    0.01452
  6 Pd    0.00853   -0.00743    0.00309
  7 Pd   -0.00179   -0.01758   -0.00503
  8 Pd   -0.00592    0.00653    0.00917
  9 Pd    0.00416    0.01386    0.01382
 10 Pd   -0.00327   -0.01258    0.00224
 11 Pd    0.00349    0.00286    0.01423
 12 Pd   -0.00562    0.00202    0.00041
 13 Pd   -0.00253    0.00149   -0.00599
 14 Au    0.01929   -0.00309   -0.02322
 15 Pd   -0.00908   -0.01810   -0.02186
 16 Pd   -0.02312    0.01086    0.00847
 17 Pd   -0.03253    0.00576    0.00506
 18 Au   -0.01592   -0.00129    0.00171
 19 Au   -0.01112   -0.00507    0.00360
 20 Pd    0.00420    0.01131    0.01034
 21 Pd    0.00565   -0.00148   -0.00700
 22 Pd   -0.00197   -0.00848   -0.01767
 23 Pd    0.00878    0.00293   -0.00330
 24 Au   -0.00682    0.00691   -0.00756
 25 Pd    0.00558   -0.00404   -0.00184
 26 Pd    0.00923   -0.01031    0.01019
 27 Pd    0.00304   -0.00106    0.00958
 28 Pd    0.00489   -0.00420    0.02968
 29 Pd    0.01283   -0.00425    0.00891
 30 Pd   -0.00438   -0.00210   -0.03174
 31 Pd    0.01801    0.00422   -0.00052
 32 Au   -0.01533    0.00021    0.02717
 33 Pd   -0.00712    0.00255   -0.00179
 34 Pd    0.02789    0.00149    0.00738
 35 Au   -0.00696   -0.00061   -0.00097
 36 Pd   -0.00594    0.00164   -0.01072
 37 Pd    0.01342    0.00648    0.00205
 38 Au    0.00085   -0.00584   -0.01194
 39 Pd    0.01430    0.01246   -0.01774
 40 Au   -0.00627    0.01209   -0.00428
 41 Pd    0.00155    0.01684    0.02083
 42 Pd   -0.00439    0.00548   -0.04045
 43 Pd   -0.00908    0.00960   -0.02668
 44 Pd   -0.00903   -0.00762   -0.00047
 45 Au   -0.00089    0.01053   -0.00398
 46 Au    0.01585   -0.00089    0.01644
 47 Pd    0.00610   -0.00802    0.00401

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.205    34.205   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    144.602   144.602   1.1% |
Hamiltonian:                                20.771     0.125   0.0% |
 Atomic:                                     2.474     0.968   0.0% |
  XC Correction:                             1.506     1.506   0.0% |
 Calculate atomic Hamiltonians:             12.614    12.614   0.1% |
 Communicate:                                0.030     0.030   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.069     0.069   0.0% |
 XC 3D grid:                                 5.458     5.458   0.0% |
LCAO initialization:                       151.466     0.403   0.0% |
 LCAO eigensolver:                           8.010     0.005   0.0% |
  Calculate projections:                     0.061     0.061   0.0% |
  DenseAtomicCorrection:                     0.068     0.068   0.0% |
  Distribute overlap matrix:                 0.026     0.026   0.0% |
  Orbital Layouts:                           0.999     0.999   0.0% |
  Potential matrix:                          6.773     6.773   0.1% |
  Sum over cells:                            0.078     0.078   0.0% |
 LCAO to grid:                             141.422   141.422   1.1% |
 Set positions (LCAO WFS):                   1.631     0.323   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.958     0.958   0.0% |
  ST tci:                                    0.279     0.279   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                0.797     0.797   0.0% |
Redistribute:                                0.046     0.046   0.0% |
SCF-cycle:                               12244.552   436.526   3.5% ||
 Davidson:                               10289.635  1880.041  14.9% |-----|
  Apply H:                                1084.695  1063.449   8.4% |--|
   HMM T:                                   21.247    21.247   0.2% |
  Subspace diag:                          1759.172     0.050   0.0% |
   calc_h_matrix:                         1326.432   263.965   2.1% ||
    Apply H:                              1062.467  1040.462   8.2% |--|
     HMM T:                                 22.005    22.005   0.2% |
   diagonalize:                             37.294    37.294   0.3% |
   rotate_psi:                             395.396   395.396   3.1% ||
  calc. matrices:                         3778.912  1648.011  13.0% |----|
   Apply H:                               2130.901  2088.682  16.5% |------|
    HMM T:                                  42.219    42.219   0.3% |
  diagonalize:                            1030.808  1030.808   8.2% |--|
  rotate_psi:                              756.007   756.007   6.0% |-|
 Density:                                  992.345     0.011   0.0% |
  Atomic density matrices:                   3.087     3.087   0.0% |
  Mix:                                     380.404   380.404   3.0% ||
  Multipole moments:                         0.143     0.143   0.0% |
  Pseudo density:                          608.700   608.690   4.8% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              493.539     3.007   0.0% |
  Atomic:                                   68.760    34.170   0.3% |
   XC Correction:                           34.590    34.590   0.3% |
  Calculate atomic Hamiltonians:           294.780   294.780   2.3% ||
  Communicate:                               0.822     0.822   0.0% |
  Poisson:                                   1.497     1.497   0.0% |
  XC 3D grid:                              124.673   124.673   1.0% |
 Orthonormalize:                            32.508     0.004   0.0% |
  calc_s_matrix:                             5.235     5.235   0.0% |
  inverse-cholesky:                          0.716     0.716   0.0% |
  projections:                              17.996    17.996   0.1% |
  rotate_psi_s:                              8.557     8.557   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      48.415    48.415   0.4% |
-------------------------------------------------------------------
Total:                                             12644.856 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 10:16:35 2023
