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

User:   lacmarco@node051.cluster
Date:   Wed Mar 22 21:25:48 2023
Arch:   x86_64
Pid:    49602
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: 224.23 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Au     Pd      Pd     Au             
              Pd      Au     Pd                   
        Pd             Pd             Au          
                APd    Pd       Pd                
          Au                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 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 Pd     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 Au     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 Au    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 Au     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 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 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 21:30:21  -179.810586
iter:   2 21:31:45  -168.700680  -1.24  -1.19
iter:   3 21:33:11  -172.153556  -1.54  -1.26
iter:   4 21:34:38  -166.250858  -1.31  -1.25
iter:   5 21:36:05  -151.951636  -0.80  -1.30
iter:   6 21:37:31  -147.328080  -1.40  -1.59
iter:   7 21:38:59  -141.294199  -1.94  -1.75
iter:   8 21:40:24  -138.919371  -1.88  -1.83
iter:   9 21:41:52  -138.629907  -2.44  -1.96
iter:  10 21:43:18  -138.825794c -2.58  -2.06
iter:  11 21:44:46  -138.809179c -3.01  -2.12
iter:  12 21:46:12  -138.434618  -3.10  -2.12
iter:  13 21:47:39  -138.081230  -2.97  -2.20
iter:  14 21:49:05  -137.943884  -3.00  -2.39
iter:  15 21:50:31  -137.916240c -3.62  -2.62
iter:  16 21:51:57  -137.926840c -3.88  -2.71
iter:  17 21:53:24  -137.974984c -3.88  -2.75
iter:  18 21:54:53  -137.877399c -3.77  -2.66
iter:  19 21:56:22  -137.867609c -4.34  -2.95
iter:  20 21:57:50  -137.864052c -4.60  -3.12
iter:  21 21:59:17  -137.863165c -4.98  -3.23
iter:  22 22:00:45  -137.863413c -4.93  -3.33
iter:  23 22:02:13  -137.864890c -5.20  -3.38
iter:  24 22:03:41  -137.862169c -5.64  -3.32
iter:  25 22:05:08  -137.861584c -5.77  -3.55
iter:  26 22:06:36  -137.861243c -5.65  -3.58
iter:  27 22:08:04  -137.861140c -5.85  -3.73
iter:  28 22:09:31  -137.861049c -6.41  -3.85
iter:  29 22:10:59  -137.861172c -6.54  -3.89
iter:  30 22:12:25  -137.861188c -6.36  -3.85
iter:  31 22:13:53  -137.860996c -6.54  -3.98
iter:  32 22:15:20  -137.861048c -6.74  -4.06c
iter:  33 22:16:47  -137.861046c -7.03  -4.15c
iter:  34 22:18:13  -137.860988c -7.05  -4.23c
iter:  35 22:19:39  -137.861053c -6.96  -4.32c
iter:  36 22:21:06  -137.861017c -7.35  -4.15c
iter:  37 22:22:32  -137.860968c -7.60c -4.46c

Converged after 37 iterations.

Dipole moment: (-157.220439, -0.280846, -0.070614) |e|*Ang

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

Kinetic:       -235.541986
Potential:      +33.987792
External:        +0.000000
XC:             +68.168943
Entropy (-ST):   -2.560141
Local:           -3.195646
--------------------------
Free energy:   -139.141038
Extrapolated:  -137.860968

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43740    1.52937
  0   355     -0.42644    1.48877
  0   356     -0.39799    1.37326
  0   357     -0.36080    1.20338

  1   354     -0.35896    1.19453
  1   355     -0.35120    1.15694
  1   356     -0.33624    1.08326
  1   357     -0.32301    1.01732


Fermi level: -0.31955

No gap

Forces in eV/Ang:
  0 Pd    0.11546    0.17218    0.22452
  1 Pd   -0.02684   -0.06224    0.44549
  2 Au    0.40801   -0.35765   -0.73834
  3 Au   -0.11256   -0.32660   -0.60021
  4 Pd    0.17880   -0.12232   -0.14783
  5 Pd    0.20118    0.00334   -0.26003
  6 Pd   -0.48478    0.01284    0.01513
  7 Pd    0.02491    0.19415   -0.02879
  8 Au    0.13635   -0.24992    0.56647
  9 Pd   -0.13538   -0.26098    0.23296
 10 Pd    0.17536   -0.02008    0.11036
 11 Pd   -0.04192   -0.04659    0.24109
 12 Pd    0.02704    0.08446   -0.22597
 13 Pd   -0.00428   -0.00333   -0.07903
 14 Pd   -0.09882    0.00287    0.09015
 15 Pd   -0.00100    0.09672    0.15297
 16 Pd   -0.01442    0.06659   -0.11682
 17 Pd   -0.06965    0.01963   -0.14516
 18 Au    0.08757   -0.06337    0.56560
 19 Pd    0.24310   -0.04054    0.11892
 20 Pd   -0.07193    0.12376   -0.12330
 21 Pd   -0.02691    0.14095   -0.19860
 22 Au    0.05160    0.09325    0.06987
 23 Pd   -0.10584    0.08859   -0.27124
 24 Pd   -0.18839   -0.02949    0.13275
 25 Au   -0.23347    0.19115   -0.55057
 26 Pd   -0.01913    0.04069    0.08850
 27 Au    0.61851   -0.09276   -0.49780
 28 Pd   -0.28936    0.12042   -0.27906
 29 Pd   -0.12517    0.01347   -0.19354
 30 Au    0.00476    0.56539    0.29082
 31 Au   -0.63171    0.14874    0.23673
 32 Pd    0.26674   -0.00361    0.27627
 33 Pd    0.41479   -0.09613    0.52929
 34 Pd   -0.12698    0.09497    0.17867
 35 Pd   -0.01482   -0.01394    0.09414
 36 Pd    0.01424   -0.00129    0.22938
 37 Pd   -0.15663    0.01679    0.18615
 38 Pd   -0.05330    0.02412   -0.03124
 39 Pd    0.03718   -0.01829   -0.14141
 40 Pd    0.04416   -0.04658   -0.25370
 41 Pd    0.05909   -0.03490   -0.26689
 42 Pd    0.19332   -0.16005    0.09448
 43 Pd    0.08714   -0.22788    0.12469
 44 Pd   -0.12877    0.00577   -0.20045
 45 Pd   -0.14044    0.03746   -0.13329
 46 Au   -0.08102   -0.07833    0.08267
 47 Au    0.01019   -0.01263    0.11038

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292432    0.017218   10.022452    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.073388    2.192421   10.044549    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.628908    3.995084   10.745553    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.781665    1.799544   10.759366    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.298766    3.652176   11.623990    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.505818    1.466097   11.612770    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925187    3.299251   12.459673    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.180970    1.118737   12.455281    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.704148    2.906535   13.334194    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881790    0.706784   13.300843    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400828    2.563078   14.107969    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583914    0.361782   14.121042    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078776    2.207091   14.893722    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280458   -0.000333   14.908416    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783038    1.832491   15.744721    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588007    4.040521   15.751003    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484258    1.472422   16.543411    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.273921    3.666372   16.540577    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.187236    1.092986   17.431040    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997975    3.293914   17.386371    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888135    0.745257   18.181536    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687822    2.945622   18.174006    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.593267    0.375766   19.020240    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372709    2.573945   18.986129    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.852419    4.394341   10.013275    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.643098    6.615050    9.944943    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176566    8.432208   10.828237    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.445144    6.220218   10.769606    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.842322    8.073740   11.610867    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.063555    5.864401   11.619420    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564513    7.751797   12.487242    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.705680    5.511487   12.481833    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.307560    7.328456   13.305174    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.527179    5.120558   13.330475    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960967    6.971873   14.114800    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176997    4.762337   14.106347    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.667868    6.595806   14.939258    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855595    4.398969   14.934935    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377963    6.231906   15.732582    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182197    8.426310   15.721566    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080488    5.858396   16.529723    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.877167    8.058208   16.528404    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788183    5.480608   17.383927    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572751    7.672469   17.386948    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472823    5.130748   18.173821    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.266842    7.332563   18.180538    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.170377    4.755898   19.021520    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.974684    6.961112   19.024291    ( 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 22:24:50  -147.959398  -1.29
iter:   2 22:26:21  -179.404371  -1.28  -1.79
iter:   3 22:27:51  -142.053458  -1.95  -1.46
iter:   4 22:29:20  -138.852810  -2.19  -1.98
iter:   5 22:30:49  -138.503921  -2.84  -2.33
iter:   6 22:32:17  -138.396847  -3.15  -2.43
iter:   7 22:33:46  -138.275480c -3.21  -2.52
iter:   8 22:35:14  -138.220472c -3.58  -2.66
iter:   9 22:36:44  -138.209562c -4.17  -2.86
iter:  10 22:38:14  -138.202375c -4.52  -2.96
iter:  11 22:39:42  -138.200734c -4.47  -3.05
iter:  12 22:41:10  -138.202470c -4.56  -3.15
iter:  13 22:42:35  -138.202499c -4.96  -3.25
iter:  14 22:44:00  -138.202475c -5.24  -3.33
iter:  15 22:45:31  -138.199770c -5.06  -3.38
iter:  16 22:47:00  -138.199222c -5.22  -3.59
iter:  17 22:48:28  -138.198791c -5.64  -3.67
iter:  18 22:49:56  -138.198642c -5.73  -3.74
iter:  19 22:51:23  -138.198305c -6.02  -3.79
iter:  20 22:52:50  -138.198175c -6.59  -3.85
iter:  21 22:54:19  -138.198085c -6.58  -3.92
iter:  22 22:55:49  -138.198013c -6.35  -3.98
iter:  23 22:57:18  -138.198097c -6.57  -4.08c
iter:  24 22:58:47  -138.198154c -6.82  -4.17c
iter:  25 23:00:16  -138.198223c -6.70  -4.26c
iter:  26 23:01:45  -138.198234c -7.15  -4.30c
iter:  27 23:03:14  -138.198192c -7.01  -4.23c
iter:  28 23:04:43  -138.198131c -7.15  -4.46c
iter:  29 23:06:12  -138.198137c -7.38  -4.57c
iter:  30 23:07:41  -138.198101c -7.76c -4.73c

Converged after 30 iterations.

Dipole moment: (-161.173212, -0.772741, -0.050202) |e|*Ang

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

Kinetic:       -249.676318
Potential:      +46.134094
External:        +0.000000
XC:             +69.847917
Entropy (-ST):   -2.564607
Local:           -3.221490
--------------------------
Free energy:   -139.480405
Extrapolated:  -138.198101

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44668    1.52135
  0   355     -0.43082    1.46123
  0   356     -0.41057    1.37793
  0   357     -0.37373    1.21024

  1   354     -0.37003    1.19253
  1   355     -0.36353    1.16103
  1   356     -0.34637    1.07651
  1   357     -0.33371    1.01334


Fermi level: -0.33104

No gap

Forces in eV/Ang:
  0 Pd    0.08210    0.00844    0.14683
  1 Pd   -0.04293   -0.03585    0.16258
  2 Au    0.02460    0.02905   -0.13619
  3 Au    0.07410    0.03454   -0.11832
  4 Pd   -0.05286    0.02679   -0.10210
  5 Pd   -0.07990    0.12588   -0.13171
  6 Pd    0.07718   -0.03468    0.05457
  7 Pd    0.03869    0.02770    0.08659
  8 Au   -0.03504    0.04220   -0.22451
  9 Pd    0.02315    0.03269   -0.02244
 10 Pd    0.08841   -0.06774   -0.00242
 11 Pd   -0.05064   -0.03592    0.04084
 12 Pd   -0.01669   -0.02717    0.09339
 13 Pd    0.09695    0.09203    0.19206
 14 Pd   -0.09730   -0.03026    0.10688
 15 Pd   -0.01729    0.03356    0.06706
 16 Pd    0.06022   -0.04729   -0.02454
 17 Pd    0.09235   -0.03480   -0.02998
 18 Au   -0.00304    0.02514    0.19902
 19 Pd    0.01368    0.01403    0.09093
 20 Pd    0.06606   -0.02590   -0.06481
 21 Pd    0.00732    0.01890   -0.06653
 22 Au   -0.02008    0.05085   -0.07306
 23 Pd   -0.12058    0.10030   -0.18267
 24 Pd   -0.01985   -0.04119    0.18406
 25 Au    0.02203    0.01882    0.05951
 26 Pd   -0.05894   -0.00694    0.07130
 27 Au   -0.06632   -0.03795   -0.15499
 28 Pd   -0.05717    0.03253   -0.13556
 29 Pd   -0.08238    0.03887   -0.11276
 30 Au   -0.01400   -0.23069   -0.13268
 31 Au    0.19024   -0.03408   -0.06463
 32 Pd   -0.01494   -0.06200   -0.01083
 33 Pd   -0.03324    0.03702   -0.13864
 34 Pd   -0.01801    0.03139    0.03193
 35 Pd    0.04741    0.01884    0.00903
 36 Pd   -0.00045   -0.04771    0.02334
 37 Pd   -0.04870   -0.01755    0.07716
 38 Pd    0.03033    0.06877    0.05248
 39 Pd   -0.07873    0.06067    0.09587
 40 Pd    0.01720   -0.03196    0.07049
 41 Pd    0.03932   -0.03990    0.08405
 42 Pd   -0.01023   -0.00016    0.12876
 43 Pd   -0.00512   -0.02581    0.09860
 44 Pd    0.00201    0.00704   -0.06550
 45 Pd    0.02653   -0.07546   -0.09859
 46 Au   -0.05355   -0.00044   -0.06831
 47 Au   -0.02174    0.01700   -0.08991

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.302211    0.020278   10.040172    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068704    2.188000   10.066693    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.636623    3.993438   10.722324    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.787713    1.798851   10.739713    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.295714    3.653317   11.611774    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.500319    1.478865   11.596123    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926778    3.295910   12.465384    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.185201    1.124025   12.463665    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.702353    2.907599   13.318757    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882395    0.706744   13.301559    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.412013    2.555972   14.109139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578258    0.357554   14.128260    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077436    2.205427   14.900268    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290204    0.008927   14.926819    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771936    1.829469   15.756680    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586246    4.045153   15.759742    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490161    1.468495   16.539434    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282364    3.663105   16.535686    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.188050    1.094715   17.458407    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002473    3.294813   17.397088    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893891    0.744225   18.173405    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688217    2.949339   18.164735    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.591898    0.382100   19.013750    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359163    2.585220   18.964186    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.847999    4.389800   10.033582    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.642333    6.619402    9.943904    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170362    8.432029   10.836578    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.446365    6.215193   10.747559    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832834    8.078572   11.593587    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053623    5.868503   11.605540    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.563158    7.735722   12.477556    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.716817    5.509948   12.478333    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.309468    7.322142   13.307620    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.529134    5.123069   13.323242    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.957520    6.976262   14.120318    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181600    4.764062   14.108465    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668005    6.590967   14.944556    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.848665    4.397411   14.945121    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380346    6.239167   15.737487    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174715    8.432209   15.729445    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.082793    5.854568   16.533598    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881899    8.053727   16.533480    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789626    5.478541   17.398154    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573350    7.666941   17.398514    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471376    5.131534   18.164631    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267724    7.325415   18.168863    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.163926    4.754850   19.015674    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.972617    6.962669   19.016616    ( 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 23:09:48  -139.927724  -2.25
iter:   2 23:11:16  -151.342766  -1.83  -2.13
iter:   3 23:12:45  -139.260838  -2.35  -1.74
iter:   4 23:14:14  -138.347567  -2.96  -2.34
iter:   5 23:15:43  -138.285635  -3.61  -2.83
iter:   6 23:17:10  -138.270747c -3.89  -2.99
iter:   7 23:18:36  -138.269147c -4.73  -3.18
iter:   8 23:20:02  -138.264480c -4.55  -3.17
iter:   9 23:21:27  -138.264776c -5.12  -3.39
iter:  10 23:22:52  -138.264021c -5.45  -3.45
iter:  11 23:24:18  -138.264078c -5.35  -3.61
iter:  12 23:25:45  -138.263889c -5.79  -3.73
iter:  13 23:27:13  -138.264081c -6.00  -3.84
iter:  14 23:28:41  -138.263687c -6.14  -3.77
iter:  15 23:30:07  -138.263474c -6.16  -4.00c
iter:  16 23:31:33  -138.263353c -6.42  -4.15c
iter:  17 23:32:59  -138.263316c -6.47  -4.21c
iter:  18 23:34:25  -138.263277c -6.82  -4.21c
iter:  19 23:35:52  -138.263292c -7.23  -4.41c
iter:  20 23:37:21  -138.263292c -7.15  -4.45c
iter:  21 23:38:48  -138.263309c -7.54c -4.68c

Converged after 21 iterations.

Dipole moment: (-161.715525, -1.616416, -0.045567) |e|*Ang

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

Kinetic:       -250.046747
Potential:      +46.345065
External:        +0.000000
XC:             +69.913613
Entropy (-ST):   -2.558711
Local:           -3.195885
--------------------------
Free energy:   -139.542665
Extrapolated:  -138.263309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44964    1.51837
  0   355     -0.43236    1.45240
  0   356     -0.41657    1.38740
  0   357     -0.37851    1.21505

  1   354     -0.37430    1.19489
  1   355     -0.36720    1.16053
  1   356     -0.35001    1.07581
  1   357     -0.33644    1.00813


Fermi level: -0.33482

No gap

Forces in eV/Ang:
  0 Pd    0.03950   -0.00151    0.09056
  1 Pd   -0.01081   -0.01742    0.07754
  2 Au   -0.00993    0.06335   -0.12686
  3 Au    0.03096    0.02401   -0.07981
  4 Pd   -0.03184    0.03933   -0.03330
  5 Pd   -0.01904   -0.00739   -0.03082
  6 Pd    0.07123    0.01569    0.08173
  7 Pd   -0.05005   -0.05674    0.12775
  8 Au    0.01083    0.01629   -0.05999
  9 Pd    0.03653    0.04016   -0.01813
 10 Pd   -0.03622   -0.00402   -0.04995
 11 Pd    0.02119   -0.01319   -0.05052
 12 Pd    0.01414   -0.01104    0.10459
 13 Pd    0.00675   -0.01115    0.04115
 14 Pd    0.00649    0.00787   -0.04227
 15 Pd   -0.00357   -0.02941   -0.08656
 16 Pd    0.02140   -0.03330   -0.04717
 17 Pd    0.06133   -0.01216   -0.04806
 18 Au    0.00359    0.01976    0.15983
 19 Pd   -0.02099    0.01093    0.09305
 20 Pd    0.03616   -0.03430    0.00840
 21 Pd   -0.00589   -0.00569   -0.01486
 22 Au   -0.01429    0.03781   -0.04238
 23 Pd   -0.10113    0.08400   -0.09035
 24 Pd   -0.00702   -0.02182    0.11339
 25 Au    0.01215    0.00141    0.02854
 26 Pd   -0.03134    0.00260    0.05454
 27 Au   -0.07387   -0.02492   -0.11870
 28 Pd   -0.00185   -0.00716   -0.05095
 29 Pd    0.00619    0.00652   -0.02548
 30 Au   -0.00703   -0.01712    0.02437
 31 Au    0.04516    0.00037    0.00521
 32 Pd   -0.05782   -0.02330   -0.02025
 33 Pd   -0.00391   -0.02603   -0.08230
 34 Pd    0.02500   -0.01279   -0.03328
 35 Pd    0.01422    0.01098   -0.03473
 36 Pd    0.01283   -0.01049   -0.00175
 37 Pd    0.02839   -0.01388    0.00439
 38 Pd    0.01417    0.00683   -0.02865
 39 Pd   -0.01938    0.02292    0.04824
 40 Pd    0.01740   -0.00690    0.03940
 41 Pd    0.02381   -0.03561    0.04326
 42 Pd   -0.03145    0.02287    0.09470
 43 Pd   -0.01507    0.00810    0.07410
 44 Pd    0.01726    0.02009   -0.01916
 45 Pd    0.03211   -0.03916   -0.02528
 46 Au   -0.03390    0.00111   -0.03492
 47 Au   -0.02266    0.01273   -0.04145

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314457    0.022941   10.065597    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.064399    2.182453   10.093965    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.642122    4.000102   10.684054    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.794864    1.799792   10.712044    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290439    3.659333   11.599077    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496112    1.483994   11.580730    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935302    3.296933   12.481725    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.179291    1.118916   12.488514    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.704348    2.908766   13.305894    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887582    0.711188   13.300833    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.413030    2.551638   14.102427    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578594    0.352923   14.125506    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079311    2.203480   14.918810    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296094    0.011651   14.942019    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766708    1.829288   15.756397    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584781    4.043409   15.751119    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496469    1.461636   16.528788    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296023    3.659657   16.524213    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.189753    1.098294   17.502723    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003230    3.296720   17.418600    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902079    0.739098   18.169761    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687228    2.951388   18.156105    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.589299    0.392185   19.004162    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.335033    2.605281   18.936330    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.843134    4.383739   10.063283    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.642052    6.623336    9.943597    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.162004    8.432697   10.850359    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.439884    6.207870   10.713164    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.825492    8.080765   11.574428    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.048711    5.871709   11.592931    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.561375    7.729559   12.479123    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.724595    5.510455   12.479378    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.303101    7.315172   13.307753    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.532828    5.119263   13.310475    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.958882    6.977108   14.119042    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186086    4.766603   14.104586    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670291    6.586845   14.948751    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.848619    4.394502   14.952387    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383414    6.244072   15.734962    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168141    8.438733   15.740098    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087142    5.851168   16.539911    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888621    8.045393   16.540914    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786754    5.479968   17.421475    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571884    7.663685   17.417388    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472444    5.135262   18.155321    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272282    7.315768   18.157866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.154523    4.753877   19.007732    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.967965    6.965422   19.006925    ( 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 23:40:51  -139.431195  -2.19
iter:   2 23:42:06  -148.128133  -1.98  -2.21
iter:   3 23:43:30  -138.983797  -2.43  -1.80
iter:   4 23:44:54  -138.367754  -3.12  -2.41
iter:   5 23:46:17  -138.328511  -3.75  -2.92
iter:   6 23:47:40  -138.316858c -4.11  -3.03
iter:   7 23:49:04  -138.315064c -4.63  -3.19
iter:   8 23:50:27  -138.312342c -4.68  -3.21
iter:   9 23:51:51  -138.312285c -5.14  -3.41
iter:  10 23:53:15  -138.312228c -5.25  -3.50
iter:  11 23:54:39  -138.311654c -5.41  -3.58
iter:  12 23:55:56  -138.311455c -5.71  -3.73
iter:  13 23:57:20  -138.311376c -5.98  -3.82
iter:  14 23:58:44  -138.311311c -6.03  -3.93
iter:  15 00:00:07  -138.311176c -6.24  -4.03c
iter:  16 00:01:31  -138.311061c -6.55  -4.09c
iter:  17 00:02:54  -138.310980c -6.64  -4.19c
iter:  18 00:04:17  -138.310927c -6.95  -4.25c
iter:  19 00:05:41  -138.310930c -7.17  -4.32c
iter:  20 00:07:04  -138.310955c -7.24  -4.36c
iter:  21 00:08:28  -138.310967c -7.27  -4.51c
iter:  22 00:09:52  -138.310986c -7.48c -4.50c

Converged after 22 iterations.

Dipole moment: (-162.274989, -2.192947, -0.040498) |e|*Ang

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

Kinetic:       -250.517086
Potential:      +46.658870
External:        +0.000000
XC:             +70.003775
Entropy (-ST):   -2.546833
Local:           -3.183127
--------------------------
Free energy:   -139.584402
Extrapolated:  -138.310986

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45564    1.51303
  0   355     -0.43706    1.44136
  0   356     -0.42538    1.39316
  0   357     -0.38723    1.22107

  1   354     -0.38283    1.20005
  1   355     -0.37300    1.15243
  1   356     -0.35723    1.07463
  1   357     -0.34089    0.99305


Fermi level: -0.34228

No gap

Forces in eV/Ang:
  0 Pd   -0.01633   -0.00695    0.01314
  1 Pd    0.01064    0.00485    0.05010
  2 Au   -0.03317   -0.00308   -0.06613
  3 Au    0.01360   -0.00065   -0.00584
  4 Pd    0.01336   -0.00042    0.01469
  5 Pd   -0.00526   -0.01929    0.00357
  6 Pd   -0.00963   -0.02110    0.06407
  7 Pd   -0.01632    0.00420    0.09398
  8 Au    0.02865   -0.00445   -0.04777
  9 Pd    0.00507    0.00932   -0.01036
 10 Pd   -0.04210    0.02933   -0.04286
 11 Pd    0.02011    0.00250   -0.05780
 12 Pd    0.00533   -0.00365    0.06476
 13 Pd   -0.02918   -0.04395    0.02834
 14 Pd    0.06399   -0.00329   -0.06094
 15 Pd    0.02176   -0.02064   -0.05606
 16 Pd   -0.00245   -0.00720   -0.03922
 17 Pd   -0.01112    0.00561   -0.04231
 18 Au   -0.00699   -0.01089    0.06924
 19 Pd   -0.00276   -0.01146    0.04823
 20 Pd   -0.00753    0.00311    0.03409
 21 Pd   -0.03603   -0.00020   -0.02095
 22 Au    0.00201    0.01927    0.00199
 23 Pd   -0.04811    0.04288    0.00213
 24 Pd   -0.00169    0.00111    0.00576
 25 Au   -0.01067    0.00953    0.01190
 26 Pd    0.01105    0.00000    0.03751
 27 Au   -0.00672    0.01162   -0.04059
 28 Pd    0.03222   -0.02087    0.00617
 29 Pd    0.00111   -0.00348    0.03074
 30 Au   -0.01763    0.02370    0.05853
 31 Au   -0.00275    0.03107    0.03786
 32 Pd   -0.01922    0.01030   -0.02342
 33 Pd   -0.00571   -0.02268   -0.05666
 34 Pd    0.00323   -0.00676   -0.03122
 35 Pd    0.00070   -0.00836   -0.03225
 36 Pd    0.01949   -0.00153    0.01648
 37 Pd    0.04626    0.01014    0.01556
 38 Pd   -0.00606   -0.05114   -0.05284
 39 Pd    0.04056   -0.01527   -0.02431
 40 Pd    0.01446    0.00406   -0.04711
 41 Pd   -0.00023    0.00265   -0.05178
 42 Pd    0.00566   -0.00642    0.00412
 43 Pd    0.01324    0.02742    0.01715
 44 Pd   -0.00734    0.02593   -0.03748
 45 Pd   -0.00365    0.01976    0.03105
 46 Au   -0.01251   -0.00405    0.01215
 47 Au   -0.01185    0.00208    0.04628

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317632    0.023418   10.077917    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063636    2.180670   10.112870    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.640913    4.000826   10.660050    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.799922    1.799723   10.699657    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290243    3.660987   11.594957    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493033    1.485810   11.573336    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936383    3.293478   12.495747    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176734    1.119614   12.509290    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.708271    2.908683   13.292524    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889647    0.713476   13.299457    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.410389    2.552794   14.095318    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579976    0.351090   14.118848    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080148    2.202111   14.933638    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295990    0.008667   14.954103    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771340    1.828040   15.751079    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586940    4.041366   15.743670    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499123    1.458043   16.519919    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299889    3.658776   16.514497    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.189424    1.098100   17.529614    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004189    3.295843   17.432976    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904450    0.738048   18.171459    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682204    2.952798   18.148857    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588612    0.398805   19.000520    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.319340    2.618723   18.924434    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.840616    4.381300   10.076263    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.640323    6.626678    9.944824    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.159948    8.432815   10.860836    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.437793    6.206427   10.693868    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.825698    8.079684   11.566327    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.045183    5.873033   11.590586    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.558220    7.727318   12.485028    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.728815    5.514416   12.483905    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.299481    7.313319   13.305250    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.533466    5.115901   13.297980    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.958766    6.977505   14.115908    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188406    4.766507   14.099828    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673516    6.584438   14.953339    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853125    4.394793   14.958806    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383918    6.240135   15.728424    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170197    8.439698   15.741308    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090724    5.849940   16.535979    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891388    8.042634   16.536915    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787217    5.478902   17.431180    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573487    7.665216   17.427134    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471328    5.139865   18.145689    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273083    7.314354   18.156508    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.148954    4.752825   19.006023    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.964729    6.966751   19.008971    ( 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 00:11:55  -138.353630  -2.66
iter:   2 00:13:19  -138.339876  -3.54  -3.01
iter:   3 00:14:44  -138.366744c -4.00  -3.17
iter:   4 00:16:08  -138.330843c -4.40  -2.94
iter:   5 00:17:32  -138.329685c -4.75  -3.35
iter:   6 00:18:57  -138.328927c -4.84  -3.43
iter:   7 00:20:22  -138.328746c -5.19  -3.57
iter:   8 00:21:47  -138.328459c -5.44  -3.67
iter:   9 00:23:12  -138.329349c -5.44  -3.80
iter:  10 00:24:34  -138.328534c -5.74  -3.65
iter:  11 00:25:55  -138.328113c -6.09  -3.83
iter:  12 00:27:14  -138.328061c -6.32  -4.05c
iter:  13 00:28:35  -138.328064c -6.47  -4.12c
iter:  14 00:29:43  -138.327998c -6.59  -4.21c
iter:  15 00:30:51  -138.327996c -6.68  -4.37c
iter:  16 00:31:59  -138.328012c -7.01  -4.39c
iter:  17 00:33:08  -138.327970c -7.26  -4.36c
iter:  18 00:34:17  -138.327963c -7.43c -4.64c

Converged after 18 iterations.

Dipole moment: (-162.519345, -2.150010, -0.038491) |e|*Ang

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

Kinetic:       -250.775918
Potential:      +46.831702
External:        +0.000000
XC:             +70.071494
Entropy (-ST):   -2.540212
Local:           -3.185135
--------------------------
Free energy:   -139.598069
Extrapolated:  -138.327963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45967    1.51131
  0   355     -0.44073    1.43803
  0   356     -0.42984    1.39301
  0   357     -0.39225    1.22356

  1   354     -0.38763    1.20148
  1   355     -0.37597    1.14496
  1   356     -0.36177    1.07487
  1   357     -0.34283    0.98029


Fermi level: -0.34677

No gap

Forces in eV/Ang:
  0 Pd   -0.02003    0.00857    0.00491
  1 Pd    0.01411    0.00093    0.02300
  2 Au   -0.00825   -0.00808   -0.02972
  3 Au   -0.01343   -0.01800    0.01411
  4 Pd   -0.00721   -0.00161    0.01155
  5 Pd    0.02868   -0.02132    0.00007
  6 Pd    0.00036   -0.00180    0.04304
  7 Pd   -0.02267   -0.00802    0.04976
  8 Au    0.00689    0.00278   -0.02127
  9 Pd    0.00763   -0.00155   -0.00505
 10 Pd   -0.02380    0.02179   -0.01921
 11 Pd    0.00971    0.00705   -0.04522
 12 Pd    0.00277   -0.00846    0.06526
 13 Pd   -0.01163   -0.03177    0.02400
 14 Pd    0.05480    0.00366   -0.04930
 15 Pd    0.01590   -0.02158   -0.04992
 16 Pd   -0.00239    0.01099   -0.01274
 17 Pd   -0.02117   -0.00005   -0.00622
 18 Au   -0.01867    0.00557    0.01217
 19 Pd   -0.01494   -0.00923    0.01566
 20 Pd   -0.00577    0.00184    0.01663
 21 Pd   -0.02552   -0.00113   -0.02230
 22 Au   -0.00262    0.00203    0.00085
 23 Pd   -0.02023    0.02249    0.02509
 24 Pd   -0.01042    0.00718   -0.00852
 25 Au   -0.01029    0.00106    0.00408
 26 Pd    0.01430    0.00910    0.01998
 27 Au    0.00998    0.00713    0.00629
 28 Pd    0.01808   -0.00798    0.02398
 29 Pd    0.00737   -0.01691    0.03977
 30 Au    0.02247    0.04722    0.03595
 31 Au   -0.03829   -0.00712    0.01973
 32 Pd   -0.01681    0.00770   -0.01322
 33 Pd    0.00744   -0.01035   -0.06063
 34 Pd   -0.00035   -0.00205   -0.03142
 35 Pd   -0.00417   -0.01002   -0.02024
 36 Pd    0.01562    0.00053    0.02948
 37 Pd    0.04331   -0.00576    0.00984
 38 Pd    0.00562   -0.03980   -0.04120
 39 Pd    0.02060   -0.01728   -0.01627
 40 Pd    0.00045    0.00469   -0.01933
 41 Pd   -0.00312    0.00745   -0.02877
 42 Pd   -0.00040    0.01036   -0.01923
 43 Pd    0.00363    0.02417   -0.00069
 44 Pd   -0.00731    0.02216   -0.03292
 45 Pd    0.00451    0.00930    0.02173
 46 Au   -0.00405    0.00679    0.00401
 47 Au   -0.00423    0.00055    0.02880

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.318082    0.025670   10.089113    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.064620    2.178892   10.130825    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.640208    4.000394   10.638105    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801621    1.796926   10.691811    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287656    3.662256   11.592135    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495085    1.485675   11.566158    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938547    3.291044   12.511766    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171968    1.118883   12.530655    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.710808    2.909794   13.278144    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892587    0.714901   13.297704    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407003    2.555499   14.088383    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581288    0.350450   14.108777    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080839    2.199429   14.954609    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296201    0.003733   14.968424    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780684    1.827534   15.742193    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590257    4.037287   15.732431    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501480    1.457059   16.512410    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300556    3.657473   16.507573    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.186131    1.099680   17.551213    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002541    3.294196   17.445498    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906276    0.737167   18.173492    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675528    2.953877   18.139609    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587323    0.403884   18.997029    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.304678    2.632090   18.917804    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.836743    4.380228   10.086316    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.637919    6.629179    9.946670    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.159804    8.434427   10.871442    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.437505    6.205697   10.680507    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.827050    8.078711   11.562702    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042843    5.871632   11.593282    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.560402    7.730290   12.491787    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.727545    5.514423   12.488433    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294444    7.312152   13.301890    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.535093    5.112951   13.278683    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.958269    6.978089   14.109693    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189923    4.765230   14.094154    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677862    6.582245   14.961553    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861645    4.393371   14.965586    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385891    6.233088   15.719083    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172771    8.438703   15.741455    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093071    5.849314   16.532402    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893360    8.041329   16.531974    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787144    5.480199   17.436325    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574720    7.669194   17.434696    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469529    5.146214   18.133486    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274932    7.313251   18.156903    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.143990    4.753405   19.004163    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.961812    6.967948   19.012624    ( 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 00:35:58  -138.418216  -2.59
iter:   2 00:37:07  -138.915999  -3.13  -2.77
iter:   3 00:38:15  -138.358891  -3.52  -2.37
iter:   4 00:39:24  -138.341595  -4.30  -3.03
iter:   5 00:40:33  -138.338778c -4.68  -3.26
iter:   6 00:41:41  -138.337822c -4.93  -3.36
iter:   7 00:42:49  -138.337236c -4.93  -3.45
iter:   8 00:43:58  -138.337137c -5.26  -3.65
iter:   9 00:45:07  -138.338308c -5.54  -3.75
iter:  10 00:46:15  -138.336763c -5.62  -3.61
iter:  11 00:47:24  -138.336558c -5.98  -3.94
iter:  12 00:48:34  -138.336475c -6.05  -4.01c
iter:  13 00:49:42  -138.336375c -6.36  -4.12c
iter:  14 00:50:51  -138.336368c -6.63  -4.28c
iter:  15 00:52:00  -138.336397c -6.57  -4.38c
iter:  16 00:53:09  -138.336391c -7.09  -4.46c
iter:  17 00:54:17  -138.336405c -7.24  -4.42c
iter:  18 00:55:26  -138.336419c -7.52c -4.58c

Converged after 18 iterations.

Dipole moment: (-162.856279, -1.995745, -0.037313) |e|*Ang

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

Kinetic:       -250.823491
Potential:      +46.852594
External:        +0.000000
XC:             +70.082917
Entropy (-ST):   -2.533448
Local:           -3.181715
--------------------------
Free energy:   -139.603143
Extrapolated:  -138.336419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46275    1.51043
  0   355     -0.44414    1.43843
  0   356     -0.43212    1.38865
  0   357     -0.39541    1.22281

  1   354     -0.39069    1.20028
  1   355     -0.37781    1.13775
  1   356     -0.36506    1.07472
  1   357     -0.34341    0.96666


Fermi level: -0.35008

No gap

Forces in eV/Ang:
  0 Pd   -0.00909    0.00135   -0.01248
  1 Pd    0.00771    0.00181    0.01165
  2 Au    0.00000   -0.01831   -0.00205
  3 Au   -0.00334   -0.01036    0.02930
  4 Pd    0.00999   -0.01666    0.00437
  5 Pd    0.01672   -0.00373    0.00488
  6 Pd   -0.02408   -0.00902   -0.00053
  7 Pd    0.01854    0.01206   -0.01254
  8 Au    0.00513   -0.00144   -0.00235
  9 Pd   -0.01758   -0.00390    0.02161
 10 Pd    0.00174    0.00055    0.01995
 11 Pd    0.01426    0.01202   -0.00157
 12 Pd    0.00716   -0.00541   -0.00546
 13 Pd   -0.00408   -0.00525   -0.01272
 14 Pd    0.00705   -0.00693   -0.01428
 15 Pd    0.01426   -0.00322   -0.02421
 16 Pd   -0.01153    0.01673    0.01950
 17 Pd   -0.02517    0.00730    0.03357
 18 Au   -0.00887    0.00166   -0.01274
 19 Pd   -0.01009   -0.00330   -0.02656
 20 Pd   -0.01993    0.00644   -0.01732
 21 Pd   -0.00290   -0.00113   -0.01593
 22 Au   -0.00433   -0.00578   -0.00283
 23 Pd    0.01173   -0.00907    0.03108
 24 Pd   -0.00875    0.00656   -0.01991
 25 Au   -0.00295   -0.00342    0.01152
 26 Pd    0.00239   -0.00502   -0.00612
 27 Au    0.01945    0.01262    0.02461
 28 Pd    0.02003   -0.00876    0.02818
 29 Pd    0.00351   -0.01637    0.02696
 30 Au    0.00266    0.00294    0.01935
 31 Au   -0.01431    0.00884    0.01171
 32 Pd    0.01096    0.01166    0.01624
 33 Pd   -0.01217    0.01529   -0.00024
 34 Pd   -0.00179   -0.00701    0.00145
 35 Pd   -0.00236   -0.01608    0.01766
 36 Pd    0.00620    0.00622   -0.02351
 37 Pd   -0.00290   -0.00715   -0.00003
 38 Pd    0.01243   -0.01083   -0.01629
 39 Pd    0.00669   -0.01437   -0.01017
 40 Pd   -0.00658    0.00081   -0.00472
 41 Pd   -0.01160    0.01700   -0.00648
 42 Pd   -0.00825    0.01206   -0.03655
 43 Pd    0.00412    0.01130   -0.01710
 44 Pd   -0.00469    0.00539   -0.01657
 45 Pd   -0.00486    0.01984   -0.00300
 46 Au    0.00011    0.01179   -0.00239
 47 Au    0.00857   -0.00120    0.00759

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    39.218    39.217   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    150.339   150.339   1.2% |
Hamiltonian:                                28.905     0.141   0.0% |
 Atomic:                                     8.173     6.724   0.1% |
  XC Correction:                             1.450     1.450   0.0% |
 Calculate atomic Hamiltonians:             14.673    14.673   0.1% |
 Communicate:                                0.056     0.056   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 5.788     5.788   0.0% |
LCAO initialization:                       155.161     0.392   0.0% |
 LCAO eigensolver:                           8.007     0.003   0.0% |
  Calculate projections:                     0.056     0.056   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           0.744     0.744   0.0% |
  Potential matrix:                          7.090     7.090   0.1% |
  Sum over cells:                            0.057     0.057   0.0% |
 LCAO to grid:                             145.101   145.101   1.2% |
 Set positions (LCAO WFS):                   1.662     0.374   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.923     0.923   0.0% |
  ST tci:                                    0.288     0.288   0.0% |
  mktci:                                     0.073     0.073   0.0% |
PWDescriptor:                                1.039     1.039   0.0% |
Redistribute:                                0.072     0.072   0.0% |
SCF-cycle:                               12169.657    87.330   0.7% |
 Davidson:                               10538.592  1936.116  15.4% |-----|
  Apply H:                                1093.717  1070.440   8.5% |--|
   HMM T:                                   23.276    23.276   0.2% |
  Subspace diag:                          1782.953     0.059   0.0% |
   calc_h_matrix:                         1344.508   263.550   2.1% ||
    Apply H:                              1080.957  1056.446   8.4% |--|
     HMM T:                                 24.511    24.511   0.2% |
   diagonalize:                             41.685    41.685   0.3% |
   rotate_psi:                             396.702   396.702   3.1% ||
  calc. matrices:                         3786.489  1638.343  13.0% |----|
   Apply H:                               2148.146  2102.771  16.7% |------|
    HMM T:                                  45.375    45.375   0.4% |
  diagonalize:                            1258.598  1258.598  10.0% |---|
  rotate_psi:                              680.719   680.719   5.4% |-|
 Density:                                  982.456     0.013   0.0% |
  Atomic density matrices:                   3.098     3.098   0.0% |
  Mix:                                     407.890   407.890   3.2% ||
  Multipole moments:                         0.157     0.157   0.0% |
  Pseudo density:                          571.299   571.289   4.5% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              527.459     3.199   0.0% |
  Atomic:                                   77.530    43.247   0.3% |
   XC Correction:                           34.283    34.283   0.3% |
  Calculate atomic Hamiltonians:           313.596   313.596   2.5% ||
  Communicate:                               0.872     0.872   0.0% |
  Poisson:                                   1.584     1.584   0.0% |
  XC 3D grid:                              130.678   130.678   1.0% |
 Orthonormalize:                            33.819     0.004   0.0% |
  calc_s_matrix:                             5.330     5.330   0.0% |
  inverse-cholesky:                          0.617     0.617   0.0% |
  projections:                              18.731    18.731   0.1% |
  rotate_psi_s:                              9.136     9.136   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      54.945    54.945   0.4% |
-------------------------------------------------------------------
Total:                                             12599.339 100.0%

Memory usage: 1.34 GiB
Date: Thu Mar 23 00:55:47 2023
