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

User:   lacmarco@node052.cluster
Date:   Wed Mar 22 21:47:20 2023
Arch:   x86_64
Pid:    74868
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.60 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    Au                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd            PAu                
          Au             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Au      Au     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 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 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 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 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 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 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 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:51:12  -178.181606
iter:   2 21:52:36  -167.291978  -1.29  -1.20
iter:   3 21:53:58  -180.427049  -1.41  -1.26
iter:   4 21:55:19  -158.819117  -1.41  -1.22
iter:   5 21:56:42  -149.143215  -0.75  -1.34
iter:   6 21:58:06  -144.036214  -1.64  -1.64
iter:   7 21:59:31  -140.659756  -2.09  -1.77
iter:   8 22:00:53  -139.280846  -1.84  -1.83
iter:   9 22:02:17  -138.686306  -2.53  -1.96
iter:  10 22:03:39  -137.853988  -2.62  -2.00
iter:  11 22:05:02  -137.752967  -2.93  -2.11
iter:  12 22:06:24  -137.467933  -3.10  -2.23
iter:  13 22:07:47  -137.414970c -3.09  -2.38
iter:  14 22:09:11  -137.397527c -3.39  -2.54
iter:  15 22:10:34  -137.303951c -3.74  -2.55
iter:  16 22:11:56  -137.291990c -3.78  -2.73
iter:  17 22:13:17  -137.264857c -4.13  -2.86
iter:  18 22:14:36  -137.259577c -4.37  -2.98
iter:  19 22:15:58  -137.259518c -4.73  -3.11
iter:  20 22:17:18  -137.259934c -4.98  -3.17
iter:  21 22:18:38  -137.264624c -4.91  -3.20
iter:  22 22:20:01  -137.259269c -5.16  -3.19
iter:  23 22:21:22  -137.259857c -5.73  -3.42
iter:  24 22:22:28  -137.259269c -5.88  -3.44
iter:  25 22:23:29  -137.259215c -5.79  -3.54
iter:  26 22:24:43  -137.258979c -5.74  -3.67
iter:  27 22:26:06  -137.260173c -6.07  -3.69
iter:  28 22:27:30  -137.258793c -6.28  -3.68
iter:  29 22:28:58  -137.258895c -6.23  -3.87
iter:  30 22:30:24  -137.258469c -6.33  -3.95
iter:  31 22:31:49  -137.258459c -6.52  -4.10c
iter:  32 22:33:16  -137.258370c -7.04  -4.24c
iter:  33 22:34:42  -137.258766c -6.85  -4.28c
iter:  34 22:36:08  -137.258351c -7.15  -4.14c
iter:  35 22:37:36  -137.258406c -7.49c -4.44c

Converged after 35 iterations.

Dipole moment: (-158.261600, -0.904940, -0.051011) |e|*Ang

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

Kinetic:       -230.951864
Potential:      +31.754995
External:        +0.000000
XC:             +66.415310
Entropy (-ST):   -2.551324
Local:           -3.201185
--------------------------
Free energy:   -138.534068
Extrapolated:  -137.258406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41495    1.53822
  0   355     -0.39968    1.48177
  0   356     -0.38145    1.40879
  0   357     -0.34612    1.25196

  1   354     -0.35186    1.27864
  1   355     -0.33185    1.18404
  1   356     -0.32005    1.12647
  1   357     -0.29322    0.99302


Fermi level: -0.29462

No gap

Forces in eV/Ang:
  0 Pd   -0.02206   -0.11552    0.43467
  1 Au   -0.00825   -0.04285   -0.05430
  2 Pd   -0.04959    0.03910    0.12689
  3 Pd    0.16134   -0.00788    0.17935
  4 Pd   -0.18872    0.04200   -0.31622
  5 Pd   -0.12871   -0.05305   -0.36034
  6 Pd    0.01994   -0.05103   -0.04197
  7 Pd    0.01240   -0.06911   -0.17851
  8 Pd    0.05388   -0.05208   -0.28948
  9 Pd    0.04376   -0.08650   -0.13896
 10 Au   -0.03576    0.22320   -0.03816
 11 Pd   -0.16541   -0.19874   -0.10994
 12 Pd    0.00170   -0.00415   -0.10114
 13 Au    0.05350   -0.18958    0.00595
 14 Au    0.09745   -0.08059   -0.15973
 15 Pd    0.16163    0.23872    0.08774
 16 Pd    0.08083   -0.00866    0.36258
 17 Pd   -0.08383   -0.23975    0.07392
 18 Pd   -0.11437    0.12325    0.30745
 19 Pd   -0.01992   -0.17002    0.43414
 20 Au   -0.14061    0.36939    0.55049
 21 Pd    0.17302    0.13026    0.00534
 22 Pd    0.11214    0.04439   -0.33705
 23 Pd   -0.10816   -0.00152   -0.43255
 24 Pd    0.19602   -0.04606    0.32733
 25 Pd    0.09379   -0.02710    0.45849
 26 Pd   -0.01634   -0.02855    0.10034
 27 Pd   -0.17480    0.06467    0.09411
 28 Pd    0.08555    0.15963   -0.21206
 29 Au   -0.03988    0.07092   -0.62393
 30 Pd   -0.09431   -0.05507   -0.23736
 31 Pd    0.17335    0.07825   -0.17813
 32 Pd    0.03273   -0.04250    0.00428
 33 Pd   -0.02168    0.08415   -0.05370
 34 Pd    0.04090    0.26278    0.00435
 35 Pd   -0.19183    0.02585    0.02011
 36 Pd    0.01787   -0.00778   -0.10152
 37 Au    0.07854    0.08482   -0.22691
 38 Pd   -0.23799   -0.13529   -0.21577
 39 Pd   -0.09062    0.05429   -0.41992
 40 Au    0.11898   -0.12550   -0.40680
 41 Pd    0.43835   -0.05933   -0.12820
 42 Pd    0.39207   -0.02755    0.36838
 43 Pd   -0.11257   -0.04434    0.28230
 44 Pd   -0.23108   -0.07872   -0.13221
 45 Au   -0.67882    0.31668    0.47392
 46 Au   -0.10988   -0.37565    0.31643
 47 Au    0.42401    0.01480    0.39996

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.278680   -0.011552   10.043467    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.075247    2.194360    9.994570    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583148    4.034759   10.832076    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809054    1.831416   10.837322    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262014    3.668608   11.607151    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472829    1.460459   11.602740    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975660    3.292865   12.453963    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.179719    1.092412   12.440309    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695901    2.926319   13.248599    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899703    0.724232   13.263651    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.379717    2.587406   14.093117    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571566    0.346567   14.085940    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076242    2.198230   14.906206    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.286236   -0.018958   14.916915    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802665    1.824145   15.719733    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604269    4.054721   15.744480    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493782    1.464898   16.591351    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272503    3.640434   16.562485    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167042    1.111648   17.405225    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971673    3.280965   17.417894    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.881266    0.769820   18.248915    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707815    2.944553   18.194400    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.599321    0.370880   18.979548    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372477    2.564933   18.969998    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890860    4.392684   10.032733    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675823    6.593225   10.045849    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176845    8.425284   10.829421    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.365812    6.235961   10.828798    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.879813    8.077662   11.617567    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.072084    5.870145   11.576380    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.554606    7.689751   12.434424    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.786186    5.504437   12.440347    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284159    7.324567   13.277975    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483532    5.138586   13.272177    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977755    6.988654   14.097369    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159296    4.766316   14.098945    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668231    6.595157   14.906168    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.879112    4.405772   14.893629    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.359494    6.215965   15.714129    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169417    8.433569   15.693715    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.087970    5.850503   16.514413    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.915093    8.055766   16.542273    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.808058    5.493858   17.411318    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.552780    7.690824   17.402709    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.462591    5.122300   18.180645    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.213004    7.360485   18.241259    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.167491    4.726166   19.044896    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.016067    6.963856   19.053249    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:39:39  -156.608906  -1.30
iter:   2 22:41:02  -236.763245  -0.74  -1.61
iter:   3 22:42:25  -147.261850  -1.44  -1.26
iter:   4 22:43:48  -139.415391  -1.94  -1.88
iter:   5 22:45:13  -138.190657  -2.57  -2.21
iter:   6 22:46:34  -137.968066  -2.89  -2.37
iter:   7 22:47:58  -137.964019c -3.01  -2.41
iter:   8 22:49:21  -137.694916c -3.72  -2.41
iter:   9 22:50:57  -137.638166c -3.69  -2.66
iter:  10 22:52:24  -137.619978c -3.81  -2.80
iter:  11 22:53:49  -137.613793c -4.33  -2.98
iter:  12 22:55:13  -137.611362c -4.88  -3.07
iter:  13 22:56:38  -137.618369c -4.82  -3.15
iter:  14 22:58:03  -137.615565c -4.60  -3.15
iter:  15 22:59:29  -137.610256c -5.09  -3.19
iter:  16 23:00:54  -137.609788c -5.34  -3.50
iter:  17 23:02:20  -137.609305c -5.44  -3.59
iter:  18 23:03:46  -137.609311c -5.56  -3.74
iter:  19 23:05:12  -137.608986c -5.83  -3.81
iter:  20 23:06:38  -137.609034c -6.32  -3.91
iter:  21 23:08:05  -137.608735c -6.50  -3.97
iter:  22 23:09:34  -137.608877c -6.60  -3.95
iter:  23 23:10:45  -137.608697c -6.47  -4.06c
iter:  24 23:11:50  -137.608712c -6.76  -4.16c
iter:  25 23:13:11  -137.608838c -6.77  -4.25c
iter:  26 23:14:38  -137.608793c -7.26  -4.43c
iter:  27 23:16:03  -137.608876c -7.19  -4.48c
iter:  28 23:17:28  -137.608764c -7.47c -4.50c

Converged after 28 iterations.

Dipole moment: (-152.251202, 1.429943, -0.061780) |e|*Ang

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

Kinetic:       -238.793670
Potential:      +38.079571
External:        +0.000000
XC:             +67.634558
Entropy (-ST):   -2.547761
Local:           -3.255342
--------------------------
Free energy:   -138.882645
Extrapolated:  -137.608764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42202    1.52276
  0   355     -0.40464    1.45677
  0   356     -0.39181    1.40452
  0   357     -0.35486    1.23955

  1   354     -0.36555    1.28924
  1   355     -0.34042    1.17043
  1   356     -0.33271    1.13277
  1   357     -0.30519    0.99597


Fermi level: -0.30600

No gap

Forces in eV/Ang:
  0 Pd   -0.00175   -0.06010    0.18958
  1 Au    0.04811   -0.02575   -0.04366
  2 Pd    0.03473   -0.01306    0.01200
  3 Pd    0.02483   -0.03463    0.01331
  4 Pd   -0.07300    0.01573   -0.19643
  5 Pd   -0.00553    0.00266   -0.17932
  6 Pd   -0.10487    0.04179   -0.00966
  7 Pd   -0.08116    0.03744    0.03332
  8 Pd    0.06203   -0.02354   -0.03185
  9 Pd   -0.00834    0.00658   -0.11188
 10 Au   -0.06719   -0.13114   -0.06955
 11 Pd    0.11438    0.02188   -0.08452
 12 Pd    0.00120    0.02361   -0.01858
 13 Au   -0.13265    0.07769    0.00315
 14 Au    0.03351    0.02105    0.04110
 15 Pd   -0.04320    0.00190   -0.06655
 16 Pd    0.04109   -0.04116   -0.11326
 17 Pd    0.09340   -0.01750    0.01442
 18 Pd    0.01968    0.00041    0.12743
 19 Pd    0.04970    0.02653    0.15317
 20 Au   -0.04374   -0.05691    0.20921
 21 Pd    0.00688    0.04110   -0.01655
 22 Pd    0.02187    0.04511   -0.13371
 23 Pd   -0.09499    0.00578   -0.09926
 24 Pd    0.15134   -0.09130    0.16111
 25 Pd    0.03283   -0.02134    0.14572
 26 Pd    0.01606    0.01261    0.01847
 27 Pd   -0.03772    0.00538    0.04153
 28 Pd   -0.01427    0.04605   -0.18411
 29 Au   -0.00234    0.00923   -0.27438
 30 Pd   -0.04385    0.07674    0.09346
 31 Pd   -0.07749    0.08134    0.03544
 32 Pd    0.04008   -0.07943   -0.08699
 33 Pd   -0.03204    0.04280   -0.04744
 34 Pd    0.01164    0.00753   -0.20804
 35 Pd   -0.00626    0.03219   -0.18904
 36 Pd   -0.00953   -0.01679   -0.07188
 37 Au    0.10391   -0.03610   -0.03400
 38 Pd    0.01695   -0.01394    0.07316
 39 Pd    0.01159   -0.00662    0.14585
 40 Au   -0.05397    0.08186    0.29538
 41 Pd   -0.00089   -0.05305    0.06992
 42 Pd    0.02746   -0.04142    0.18461
 43 Pd   -0.03145   -0.03569    0.14834
 44 Pd    0.02983    0.01707    0.00810
 45 Au    0.01657   -0.01223    0.17912
 46 Au   -0.03878    0.06006   -0.00573
 47 Au   -0.00508   -0.03004   -0.06392

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.278070   -0.020534   10.073109    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.080559    2.190636    9.988597    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586169    4.034005   10.835804    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.814883    1.827335   10.842179    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250202    3.671178   11.578939    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469801    1.459771   11.575649    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964118    3.296660   12.452083    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170730    1.095377   12.440766    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703953    2.922674   13.239584    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899571    0.723366   13.248350    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.371418    2.576668   14.084505    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581476    0.345348   14.074288    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076411    2.200835   14.902209    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.272164   -0.013666   14.917384    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.808289    1.825033   15.721424    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602375    4.059387   15.738556    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499957    1.460060   16.585244    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281551    3.633976   16.565501    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167145    1.113993   17.425434    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976948    3.280809   17.443390    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.873675    0.770242   18.282947    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711822    2.951650   18.192619    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.603897    0.376832   18.958073    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359668    2.565561   18.950657    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.911709    4.381454   10.057139    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681302    6.590295   10.070952    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178365    8.426185   10.833390    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.358268    6.237778   10.835270    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.879788    8.085869   11.592698    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.071075    5.872516   11.533576    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547866    7.697442   12.440617    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.780616    5.515137   12.441051    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289323    7.314750   13.268172    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479487    5.145017   13.265786    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.979840    6.994408   14.073815    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155008    4.770455   14.077844    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.667482    6.593105   14.896109    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.892382    4.403252   14.885536    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.356982    6.211859   15.718418    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169044    8.433829   15.702455    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.084057    5.857463   16.540386    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.923165    8.048632   16.547826    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.818488    5.488639   17.439160    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.547109    7.685943   17.424826    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.461671    5.122772   18.179100    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.202229    7.365000   18.270444    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.161036    4.725985   19.050145    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.023395    6.960719   19.053444    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:19:33  -142.942199  -1.91
iter:   2 23:20:56  -174.595872  -1.33  -1.90
iter:   3 23:22:19  -140.895188  -1.93  -1.51
iter:   4 23:23:42  -138.066833  -2.46  -2.13
iter:   5 23:25:04  -137.828799  -3.25  -2.53
iter:   6 23:26:28  -137.753625c -3.41  -2.68
iter:   7 23:27:52  -137.726456c -3.97  -2.82
iter:   8 23:29:16  -137.708637c -4.67  -2.90
iter:   9 23:30:46  -137.703194c -4.32  -3.04
iter:  10 23:32:09  -137.699929c -4.77  -3.20
iter:  11 23:33:32  -137.699078c -5.23  -3.30
iter:  12 23:34:59  -137.697559c -5.08  -3.38
iter:  13 23:36:22  -137.699538c -5.44  -3.60
iter:  14 23:38:03  -137.698042c -5.53  -3.57
iter:  15 23:39:26  -137.697350c -5.99  -3.52
iter:  16 23:40:48  -137.696998c -5.67  -3.77
iter:  17 23:42:09  -137.696926c -6.28  -3.96
iter:  18 23:43:33  -137.696911c -6.35  -4.11c
iter:  19 23:44:58  -137.696956c -6.43  -4.17c
iter:  20 23:46:20  -137.696780c -6.93  -4.31c
iter:  21 23:47:44  -137.696962c -6.93  -4.21c
iter:  22 23:49:08  -137.696873c -7.28  -4.39c
iter:  23 23:50:32  -137.696877c -7.35  -4.55c
iter:  24 23:51:58  -137.696870c -7.37  -4.68c
iter:  25 23:53:20  -137.696889c -7.75c -4.75c

Converged after 25 iterations.

Dipole moment: (-151.625279, 1.658453, -0.060790) |e|*Ang

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

Kinetic:       -241.857144
Potential:      +40.582865
External:        +0.000000
XC:             +68.068907
Entropy (-ST):   -2.536393
Local:           -3.223321
--------------------------
Free energy:   -138.965085
Extrapolated:  -137.696889

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42548    1.51495
  0   355     -0.40717    1.44454
  0   356     -0.39626    1.39972
  0   357     -0.36212    1.24739

  1   354     -0.36985    1.28332
  1   355     -0.34513    1.16613
  1   356     -0.33892    1.13580
  1   357     -0.31047    0.99440


Fermi level: -0.31159

No gap

Forces in eV/Ang:
  0 Pd    0.02571   -0.02700    0.05271
  1 Au    0.04274   -0.02962   -0.00507
  2 Pd    0.03070   -0.01624   -0.01085
  3 Pd   -0.02333   -0.01008   -0.04399
  4 Pd   -0.01832   -0.00868   -0.11024
  5 Pd    0.01141    0.02234   -0.11127
  6 Pd   -0.07752    0.02290   -0.00016
  7 Pd   -0.01886    0.04868    0.05163
  8 Pd   -0.01119   -0.00585   -0.00855
  9 Pd   -0.01510    0.02737    0.03076
 10 Au    0.00732    0.03396   -0.07562
 11 Pd   -0.03855    0.02052   -0.05282
 12 Pd    0.01295    0.01524    0.03122
 13 Au    0.06223   -0.02763    0.08163
 14 Au   -0.02112   -0.05938    0.05126
 15 Pd    0.02139   -0.02956   -0.04426
 16 Pd    0.00335   -0.00758   -0.14929
 17 Pd    0.07650    0.03050   -0.09399
 18 Pd    0.04251   -0.03908    0.04320
 19 Pd    0.05341    0.02848    0.04319
 20 Au   -0.00190   -0.04499    0.09032
 21 Pd   -0.03290   -0.02294   -0.03136
 22 Pd   -0.02445    0.04148   -0.03672
 23 Pd   -0.05062    0.02332   -0.00793
 24 Pd    0.11201   -0.09436    0.05747
 25 Pd    0.01250   -0.01895    0.03129
 26 Pd   -0.00885    0.03243   -0.02626
 27 Pd    0.00496   -0.00559    0.01034
 28 Pd   -0.01794    0.01084   -0.12826
 29 Au   -0.00005   -0.01544   -0.17223
 30 Pd   -0.01395    0.04924    0.13232
 31 Pd   -0.08069    0.02668    0.06509
 32 Pd   -0.00297    0.01664    0.01583
 33 Pd   -0.00752   -0.01183    0.00342
 34 Pd   -0.04501   -0.04828   -0.04107
 35 Pd    0.04523    0.02650   -0.04487
 36 Pd   -0.01626    0.00520    0.04284
 37 Au   -0.08880    0.04112    0.09537
 38 Pd    0.05549    0.04626    0.04854
 39 Pd   -0.00074   -0.00424    0.08863
 40 Au    0.02173   -0.00475   -0.00616
 41 Pd   -0.06105   -0.03608   -0.04569
 42 Pd   -0.04245   -0.02530    0.04628
 43 Pd    0.03787   -0.03357    0.03856
 44 Pd    0.07157    0.01786    0.01413
 45 Au    0.03457   -0.01097    0.11572
 46 Au   -0.04692    0.05049    0.01112
 47 Au   -0.01867   -0.00070   -0.01988

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281318   -0.029005   10.096304    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.088762    2.184529    9.984995    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591375    4.031701   10.836823    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815255    1.824169   10.839349    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241214    3.671328   11.549079    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469133    1.462247   11.545727    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948506    3.301052   12.450947    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164487    1.102971   12.446853    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706067    2.919924   13.232289    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897721    0.726210   13.245385    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.368799    2.579032   14.069869    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578602    0.346134   14.061085    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078347    2.204038   14.904212    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.275806   -0.017053   14.929307    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.808361    1.816224   15.728115    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606014    4.059040   15.730548    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503616    1.456939   16.564422    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295471    3.633722   16.553889    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172318    1.110378   17.442380    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986567    3.283406   17.463535    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.869151    0.767053   18.314271    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710182    2.952333   18.187453    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.603189    0.385554   18.941295    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.346324    2.569141   18.938069    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.937834    4.363009   10.077996    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686095    6.586168   10.089438    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177579    8.430953   10.832079    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.354459    6.238254   10.840161    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.877923    8.092082   11.562481    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.070325    5.871860   11.486356    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542348    7.707151   12.460089    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768251    5.523950   12.449168    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291266    7.312793   13.266495    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.476588    5.146636   13.263235    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974586    6.992024   14.058416    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.158143    4.776143   14.063027    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664999    6.592951   14.897313    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.885713    4.408822   14.894010    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.361921    6.215686   15.725307    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168031    8.433780   15.715187    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.086571    5.858563   16.546654    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.921358    8.040079   16.542471    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.819912    5.482671   17.460152    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.549289    7.678787   17.441672    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469615    5.124864   18.179394    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.197147    7.367902   18.302799    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.150786    4.730007   19.056503    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.027231    6.959470   19.054011    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:54:57  -139.495086  -2.14
iter:   2 23:55:59  -153.605285  -1.79  -2.12
iter:   3 23:57:18  -138.821723  -2.27  -1.71
iter:   4 23:58:38  -137.827927  -2.91  -2.33
iter:   5 23:59:59  -137.774700  -3.61  -2.84
iter:   6 00:01:21  -137.763132c -4.02  -2.96
iter:   7 00:02:42  -137.756237c -4.61  -3.09
iter:   8 00:04:06  -137.751147c -4.54  -3.15
iter:   9 00:05:27  -137.751136c -5.05  -3.34
iter:  10 00:06:56  -137.749479c -5.19  -3.40
iter:  11 00:08:18  -137.748890c -5.16  -3.55
iter:  12 00:09:38  -137.749116c -5.73  -3.72
iter:  13 00:10:57  -137.748571c -5.87  -3.86
iter:  14 00:12:17  -137.748434c -6.02  -3.73
iter:  15 00:13:37  -137.748312c -6.26  -4.02c
iter:  16 00:14:57  -137.748416c -6.47  -4.11c
iter:  17 00:16:17  -137.748429c -6.71  -4.26c
iter:  18 00:17:36  -137.748440c -6.90  -4.33c
iter:  19 00:18:57  -137.748435c -7.24  -4.39c
iter:  20 00:20:04  -137.748373c -7.16  -4.50c
iter:  21 00:21:05  -137.748449c -7.62c -4.69c

Converged after 21 iterations.

Dipole moment: (-151.161708, 2.213990, -0.058485) |e|*Ang

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

Kinetic:       -244.430811
Potential:      +42.653119
External:        +0.000000
XC:             +68.509576
Entropy (-ST):   -2.523033
Local:           -3.218817
--------------------------
Free energy:   -139.009965
Extrapolated:  -137.748449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43292    1.51021
  0   355     -0.41315    1.43349
  0   356     -0.40192    1.38679
  0   357     -0.37333    1.25904

  1   354     -0.37590    1.27098
  1   355     -0.35348    1.16434
  1   356     -0.34786    1.13685
  1   357     -0.31974    0.99712


Fermi level: -0.32031

No gap

Forces in eV/Ang:
  0 Pd    0.02562   -0.01588   -0.03039
  1 Au    0.01505   -0.02048    0.00103
  2 Pd    0.02044   -0.00057   -0.01316
  3 Pd   -0.02260   -0.01400   -0.04020
  4 Pd    0.03219   -0.00846   -0.04456
  5 Pd    0.00675    0.00892   -0.03293
  6 Pd   -0.01599    0.01555    0.03058
  7 Pd    0.01143    0.02564    0.04882
  8 Pd   -0.08956    0.02525    0.03212
  9 Pd   -0.02090    0.01867    0.05593
 10 Au    0.04773    0.02402   -0.07068
 11 Pd   -0.04902    0.01733   -0.03528
 12 Pd    0.00944   -0.00384    0.04746
 13 Au    0.05686    0.01172    0.05611
 14 Au   -0.04495   -0.00698    0.02320
 15 Pd   -0.00365   -0.02219   -0.00559
 16 Pd    0.00962    0.00630   -0.08912
 17 Pd    0.03383    0.01932   -0.05207
 18 Pd    0.01248   -0.00091    0.00866
 19 Pd    0.00590    0.00390    0.01009
 20 Au    0.00924   -0.01769    0.01933
 21 Pd   -0.01617   -0.03290   -0.03456
 22 Pd   -0.02552    0.01992   -0.01419
 23 Pd   -0.00454    0.01872   -0.01963
 24 Pd    0.05959   -0.05510   -0.03822
 25 Pd    0.01243   -0.01180   -0.01624
 26 Pd   -0.01500    0.01032   -0.01667
 27 Pd    0.01536    0.00220    0.00503
 28 Pd   -0.01817   -0.01083   -0.04380
 29 Au   -0.00863   -0.00425   -0.06671
 30 Pd   -0.00371    0.00918    0.07500
 31 Pd   -0.03916   -0.01519    0.06886
 32 Pd   -0.00336    0.04570    0.00953
 33 Pd   -0.00132    0.00339    0.01913
 34 Pd   -0.05692   -0.00920   -0.01921
 35 Pd    0.01284    0.02273   -0.03516
 36 Pd   -0.00733    0.00160    0.08754
 37 Au   -0.02334   -0.04091    0.07792
 38 Pd    0.05324    0.01560    0.03057
 39 Pd    0.01968   -0.01155    0.06633
 40 Au   -0.01058   -0.00545   -0.02604
 41 Pd   -0.03588   -0.01051   -0.04135
 42 Pd   -0.01892   -0.00375   -0.02212
 43 Pd    0.01326   -0.00377   -0.01243
 44 Pd    0.03032   -0.01312   -0.01026
 45 Au    0.06312   -0.01801    0.06541
 46 Au   -0.01544    0.02374   -0.01187
 47 Au   -0.02731    0.00768   -0.00014

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286046   -0.036012   10.105367    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.094509    2.178734    9.982775    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596523    4.030896   10.836154    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813447    1.820247   10.833741    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240746    3.670685   11.527071    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469046    1.464069   11.525615    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939254    3.305361   12.454870    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162683    1.109554   12.455805    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694560    2.922175   13.232601    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894036    0.729528   13.249764    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373678    2.581857   14.052866    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571739    0.348288   14.049183    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080407    2.204880   14.911079    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.282981   -0.015644   14.941554    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802799    1.812568   15.733570    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606536    4.057054   15.726407    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507612    1.456020   16.544310    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306333    3.634727   16.543264    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175471    1.109980   17.453466    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991268    3.284291   17.477155    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.867390    0.764428   18.334564    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.708453    2.949193   18.180263    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600238    0.392469   18.929071    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.338917    2.573198   18.926395    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.959302    4.346772   10.083844    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690747    6.582490   10.098483    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175290    8.434037   10.830173    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.353773    6.239264   10.843894    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.874786    8.094258   11.541430    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.068466    5.871670   11.452181    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538583    7.712779   12.477964    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757942    5.526493   12.461863    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292427    7.317229   13.265531    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.474678    5.149135   13.264041    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964774    6.991742   14.046277    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159682    4.782205   14.049117    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663042    6.592723   14.908942    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.883035    4.403807   14.906320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370478    6.218035   15.732337    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170478    8.432169   15.729811    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.085180    5.859108   16.548592    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.918027    8.034395   16.535301    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.820496    5.479247   17.469327    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.550545    7.675042   17.449780    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475827    5.123328   18.177239    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.201543    7.367674   18.329358    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.143853    4.733841   19.058371    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.026673    6.959708   19.055224    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:22:53  -138.116035  -2.41
iter:   2 00:24:18  -140.540367  -2.59  -2.48
iter:   3 00:25:40  -137.896171  -2.94  -2.07
iter:   4 00:27:00  -137.788061  -3.72  -2.73
iter:   5 00:28:22  -137.777676c -4.22  -3.07
iter:   6 00:29:42  -137.777002c -4.64  -3.18
iter:   7 00:31:09  -137.772004c -4.70  -3.23
iter:   8 00:32:52  -137.771153c -5.22  -3.42
iter:   9 00:34:14  -137.770991c -5.18  -3.51
iter:  10 00:35:39  -137.770299c -5.46  -3.71
iter:  11 00:37:05  -137.770815c -5.92  -3.78
iter:  12 00:38:34  -137.770308c -6.07  -3.87
iter:  13 00:39:58  -137.770189c -5.97  -3.97
iter:  14 00:41:21  -137.770290c -6.41  -4.04c
iter:  15 00:42:43  -137.770241c -6.68  -4.23c
iter:  16 00:44:06  -137.770128c -6.87  -4.34c
iter:  17 00:45:35  -137.770227c -6.93  -4.40c
iter:  18 00:46:58  -137.770138c -7.16  -4.48c
iter:  19 00:48:22  -137.770189c -7.53c -4.58c

Converged after 19 iterations.

Dipole moment: (-150.936900, 2.488297, -0.056735) |e|*Ang

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

Kinetic:       -246.267332
Potential:      +44.155448
External:        +0.000000
XC:             +68.808898
Entropy (-ST):   -2.514523
Local:           -3.209940
--------------------------
Free energy:   -139.027451
Extrapolated:  -137.770189

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43899    1.50885
  0   355     -0.41792    1.42666
  0   356     -0.40465    1.37091
  0   357     -0.38163    1.26767

  1   354     -0.38115    1.26548
  1   355     -0.35920    1.16080
  1   356     -0.35411    1.13594
  1   357     -0.32693    1.00089


Fermi level: -0.32676

No gap

Forces in eV/Ang:
  0 Pd    0.01000   -0.00143   -0.03247
  1 Au   -0.00266   -0.00487    0.01092
  2 Pd    0.01454   -0.00062    0.01900
  3 Pd   -0.00289   -0.01726   -0.00013
  4 Pd    0.04229   -0.00213   -0.00549
  5 Pd   -0.00540   -0.00019    0.02438
  6 Pd    0.01157    0.00772   -0.00145
  7 Pd    0.02543   -0.01018   -0.00726
  8 Pd   -0.02731    0.01303    0.00793
  9 Pd   -0.02421    0.00696    0.02476
 10 Au   -0.00771    0.02829   -0.03761
 11 Pd   -0.01994    0.01773   -0.00404
 12 Pd   -0.01086   -0.00690    0.03833
 13 Au    0.02155    0.00243    0.01464
 14 Au   -0.01027   -0.02017    0.02339
 15 Pd    0.02851   -0.01801    0.00342
 16 Pd   -0.00656    0.01563   -0.02524
 17 Pd   -0.01273    0.00135   -0.02737
 18 Pd   -0.00204   -0.00164    0.00423
 19 Pd   -0.02798   -0.00242    0.00690
 20 Au    0.00201    0.01203   -0.01674
 21 Pd    0.00108   -0.01629   -0.01894
 22 Pd   -0.00360   -0.00113   -0.01165
 23 Pd    0.01710   -0.00099   -0.02535
 24 Pd   -0.00438    0.00017   -0.04251
 25 Pd    0.00512   -0.00911   -0.00149
 26 Pd   -0.00466   -0.00343    0.00172
 27 Pd    0.00905    0.00103    0.00754
 28 Pd   -0.00769   -0.02330    0.01404
 29 Au    0.02189   -0.01469   -0.01181
 30 Pd   -0.00067   -0.01198    0.00145
 31 Pd   -0.00468   -0.01334    0.01457
 32 Pd   -0.01545    0.04199    0.01427
 33 Pd   -0.00278    0.00313    0.02182
 34 Pd   -0.01929   -0.01141    0.01509
 35 Pd    0.00322    0.01457   -0.00757
 36 Pd    0.00058    0.00729    0.05605
 37 Au   -0.03070    0.00717    0.05432
 38 Pd    0.01393    0.00217    0.00296
 39 Pd    0.01042   -0.00912    0.03508
 40 Au    0.00959   -0.01825   -0.03691
 41 Pd   -0.00868    0.01703   -0.01281
 42 Pd   -0.01242    0.01187   -0.03250
 43 Pd    0.02330    0.01550   -0.01800
 44 Pd   -0.01101   -0.00901   -0.02404
 45 Au    0.01041    0.00216    0.01506
 46 Au    0.01193   -0.00936   -0.01389
 47 Au   -0.00365    0.00408    0.00356

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287832   -0.037357   10.103564    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.095206    2.177292    9.983563    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599106    4.030628   10.838309    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812934    1.817535   10.832992    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245333    3.670417   11.522661    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468429    1.464324   11.525063    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938834    3.307069   12.455163    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164995    1.109444   12.456363    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690197    2.923884   13.233515    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890655    0.730851   13.252703    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373050    2.584767   14.045898    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569185    0.350851   14.046767    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079404    2.204312   14.916411    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.285725   -0.014702   14.944882    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.801016    1.809849   15.737319    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609668    4.054584   15.725871    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507535    1.457519   16.537969    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306784    3.635032   16.538701    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175803    1.109669   17.455946    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988876    3.284343   17.480355    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.867225    0.765033   18.336109    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.708311    2.947037   18.177020    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.599500    0.393457   18.925557    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339498    2.573640   18.921578    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.962293    4.344217   10.080347    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692082    6.580840   10.100063    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174541    8.434120   10.830178    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.354621    6.239513   10.845443    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.873365    8.091982   11.539450    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.070807    5.869933   11.445162    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537824    7.712541   12.481061    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755561    5.525664   12.465477    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290957    7.322327   13.266627    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.473944    5.150009   13.266476    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.961287    6.990275   14.045378    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160323    4.784860   14.045424    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.662796    6.593466   14.916680    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.879567    4.403808   14.914221    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373413    6.218592   15.734078    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172111    8.430834   15.736780    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.085807    5.857517   16.546238    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.916372    8.035399   16.533289    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.819078    5.479985   17.467532    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.553338    7.676198   17.449390    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475608    5.122208   18.174245    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.203703    7.367700   18.335317    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.144190    4.733724   19.056823    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.025965    6.960050   19.055284    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:50:24  -137.887601  -3.35
iter:   2 00:51:47  -139.895044  -2.90  -2.69
iter:   3 00:53:11  -137.787548  -3.31  -2.11
iter:   4 00:54:34  -137.776611  -4.26  -3.24
iter:   5 00:55:57  -137.775328c -5.20  -3.48
iter:   6 00:57:20  -137.774689c -5.42  -3.60
iter:   7 00:58:43  -137.774475c -5.56  -3.70
iter:   8 01:00:04  -137.774360c -6.01  -3.90
iter:   9 01:01:28  -137.774905c -6.25  -3.95
iter:  10 01:02:50  -137.774500c -6.45  -4.02c
iter:  11 01:04:12  -137.774565c -6.53  -4.21c
iter:  12 01:05:35  -137.774476c -6.81  -4.27c
iter:  13 01:07:05  -137.774334c -6.96  -4.39c
iter:  14 01:08:31  -137.774327c -7.31  -4.58c
iter:  15 01:09:55  -137.774226c -7.32  -4.66c
iter:  16 01:11:19  -137.774337c -7.72c -4.59c

Converged after 16 iterations.

Dipole moment: (-150.966156, 2.521695, -0.055402) |e|*Ang

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

Kinetic:       -246.390861
Potential:      +44.254242
External:        +0.000000
XC:             +68.826369
Entropy (-ST):   -2.513853
Local:           -3.207161
--------------------------
Free energy:   -139.031264
Extrapolated:  -137.774337

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44069    1.51226
  0   355     -0.41822    1.42469
  0   356     -0.40511    1.36950
  0   357     -0.38262    1.26866

  1   354     -0.38239    1.26758
  1   355     -0.35978    1.15983
  1   356     -0.35455    1.13424
  1   357     -0.32812    1.00292


Fermi level: -0.32754

No gap

Forces in eV/Ang:
  0 Pd   -0.00214    0.00112   -0.01391
  1 Au    0.00019   -0.00104   -0.00220
  2 Pd    0.00343    0.00018    0.01505
  3 Pd    0.00174   -0.00594    0.00641
  4 Pd    0.02012    0.00416   -0.00353
  5 Pd    0.00127   -0.01292    0.01467
  6 Pd    0.01817    0.00286    0.00691
  7 Pd    0.00261   -0.00610   -0.00824
  8 Pd   -0.02495    0.00914    0.01439
  9 Pd   -0.00553    0.00264    0.01742
 10 Au    0.00392    0.00601   -0.01983
 11 Pd   -0.00817   -0.00412    0.00115
 12 Pd   -0.00795   -0.00025    0.00678
 13 Au   -0.00269    0.00494   -0.00932
 14 Au   -0.00755    0.00277   -0.00361
 15 Pd   -0.00103   -0.00379   -0.00733
 16 Pd   -0.00131    0.00319   -0.00850
 17 Pd   -0.01266    0.00034   -0.01558
 18 Pd   -0.00261   -0.00485    0.00711
 19 Pd   -0.01605   -0.01230    0.01039
 20 Au   -0.00167    0.00988   -0.00761
 21 Pd    0.00036   -0.00107   -0.00726
 22 Pd    0.00437   -0.00249   -0.01575
 23 Pd    0.01016   -0.00436   -0.02093
 24 Pd    0.00165   -0.00130   -0.02327
 25 Pd    0.00513   -0.00902    0.00581
 26 Pd    0.00387   -0.01207    0.00177
 27 Pd    0.00780   -0.00162    0.01019
 28 Pd   -0.00141   -0.01389    0.02422
 29 Au    0.01022   -0.00018    0.00557
 30 Pd   -0.00542   -0.00628   -0.00406
 31 Pd    0.00503   -0.00905    0.01226
 32 Pd   -0.00442    0.00658    0.00981
 33 Pd   -0.00455    0.01922    0.01047
 34 Pd   -0.00005    0.00562    0.00563
 35 Pd   -0.00408    0.00932   -0.00993
 36 Pd    0.00174    0.00349    0.00688
 37 Au    0.00760   -0.00982    0.00426
 38 Pd    0.00369    0.00317   -0.00519
 39 Pd   -0.00034   -0.00844    0.01370
 40 Au   -0.00788    0.00198   -0.00829
 41 Pd    0.00334    0.00965    0.00137
 42 Pd    0.00334    0.01014   -0.01457
 43 Pd    0.01262    0.01240   -0.00710
 44 Pd   -0.00543    0.00246   -0.01664
 45 Au   -0.00488   -0.00073    0.00152
 46 Au    0.00341   -0.01057   -0.01431
 47 Au    0.00348    0.00551   -0.00585

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    33.118    33.117   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    139.700   139.700   1.1% |
Hamiltonian:                                20.109     0.147   0.0% |
 Atomic:                                     2.073     0.565   0.0% |
  XC Correction:                             1.508     1.508   0.0% |
 Calculate atomic Hamiltonians:             12.362    12.362   0.1% |
 Communicate:                                0.060     0.060   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.074     0.074   0.0% |
 XC 3D grid:                                 5.390     5.390   0.0% |
LCAO initialization:                       133.574     0.408   0.0% |
 LCAO eigensolver:                           7.408     0.002   0.0% |
  Calculate projections:                     0.059     0.059   0.0% |
  DenseAtomicCorrection:                     0.047     0.047   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           0.534     0.534   0.0% |
  Potential matrix:                          6.697     6.697   0.1% |
  Sum over cells:                            0.053     0.053   0.0% |
 LCAO to grid:                             124.295   124.295   1.0% |
 Set positions (LCAO WFS):                   1.463     0.300   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.825     0.825   0.0% |
  ST tci:                                    0.272     0.272   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.798     0.798   0.0% |
Redistribute:                                0.053     0.053   0.0% |
SCF-cycle:                               11887.576   587.576   4.8% |-|
 Davidson:                                9827.106  1836.710  15.0% |-----|
  Apply H:                                1055.844  1033.738   8.4% |--|
   HMM T:                                   22.105    22.105   0.2% |
  Subspace diag:                          1657.219     0.052   0.0% |
   calc_h_matrix:                         1239.798   246.810   2.0% ||
    Apply H:                               992.988   970.463   7.9% |--|
     HMM T:                                 22.525    22.525   0.2% |
   diagonalize:                             36.974    36.974   0.3% |
   rotate_psi:                             380.395   380.395   3.1% ||
  calc. matrices:                         3612.097  1573.272  12.8% |----|
   Apply H:                               2038.825  1995.466  16.3% |------|
    HMM T:                                  43.359    43.359   0.4% |
  diagonalize:                             959.257   959.257   7.8% |--|
  rotate_psi:                              705.981   705.981   5.8% |-|
 Density:                                  949.562     0.011   0.0% |
  Atomic density matrices:                   3.520     3.520   0.0% |
  Mix:                                     375.809   375.809   3.1% ||
  Multipole moments:                         0.158     0.158   0.0% |
  Pseudo density:                          570.063   570.054   4.6% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              491.873     3.063   0.0% |
  Atomic:                                   74.350    40.150   0.3% |
   XC Correction:                           34.200    34.200   0.3% |
  Calculate atomic Hamiltonians:           288.969   288.969   2.4% ||
  Communicate:                               1.689     1.689   0.0% |
  Poisson:                                   1.506     1.506   0.0% |
  XC 3D grid:                              122.296   122.296   1.0% |
 Orthonormalize:                            31.457     0.004   0.0% |
  calc_s_matrix:                             4.797     4.797   0.0% |
  inverse-cholesky:                          0.492     0.492   0.0% |
  projections:                              18.239    18.239   0.1% |
  rotate_psi_s:                              7.925     7.925   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      49.780    49.780   0.4% |
-------------------------------------------------------------------
Total:                                             12264.710 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 01:11:45 2023
