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

User:   lacmarco@node029.cluster
Date:   Thu Mar 23 17:35:04 2023
Arch:   x86_64
Pid:    60563
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.82 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Au        
                   Au             Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Au             Au          
                APd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Au             
              Au      Pd     Au                   
        Pd             Pd             Pd          
                PPd    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 Pd     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 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 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 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 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 Au    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 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:38:09  -177.172540
iter:   2 17:39:11  -166.517293  -1.30  -1.21
iter:   3 17:40:12  -171.866929  -1.49  -1.27
iter:   4 17:41:13  -172.590496  -1.16  -1.25
iter:   5 17:42:14  -156.901381  -0.62  -1.29
iter:   6 17:43:16  -145.817104  -1.61  -1.68
iter:   7 17:44:17  -139.795734  -1.76  -1.79
iter:   8 17:45:19  -139.126621  -2.41  -1.83
iter:   9 17:46:20  -139.515088  -2.29  -1.91
iter:  10 17:47:22  -137.641032  -2.29  -1.96
iter:  11 17:48:23  -137.390327  -2.76  -2.13
iter:  12 17:49:26  -137.320169c -2.96  -2.18
iter:  13 17:50:27  -137.186275c -3.31  -2.24
iter:  14 17:51:21  -137.101641c -3.05  -2.30
iter:  15 17:52:13  -137.088542c -3.22  -2.36
iter:  16 17:53:05  -137.428485c -3.52  -2.46
iter:  17 17:53:57  -137.044846  -3.71  -2.29
iter:  18 17:54:50  -137.020569  -3.77  -2.56
iter:  19 17:55:41  -137.018600c -3.77  -2.67
iter:  20 17:56:34  -137.017711c -4.23  -2.74
iter:  21 17:57:26  -137.016243c -4.35  -2.80
iter:  22 17:58:19  -137.065902c -4.13  -2.86
iter:  23 17:59:11  -137.013511c -4.39  -2.76
iter:  24 18:00:15  -137.006092c -4.76  -3.05
iter:  25 18:01:21  -137.004301c -5.17  -3.24
iter:  26 18:02:27  -137.002638c -4.86  -3.32
iter:  27 18:03:34  -137.002535c -5.16  -3.46
iter:  28 18:04:40  -137.001775c -5.27  -3.55
iter:  29 18:05:47  -137.001153c -5.77  -3.45
iter:  30 18:06:53  -137.000024c -5.91  -3.67
iter:  31 18:07:58  -136.999673c -6.00  -3.91
iter:  32 18:09:04  -136.999660c -6.34  -4.14c
iter:  33 18:10:10  -136.999730c -6.55  -4.26c
iter:  34 18:11:17  -136.999637c -7.30  -4.39c
iter:  35 18:12:23  -137.000006c -7.05  -4.31c
iter:  36 18:13:28  -136.999765c -7.20  -4.29c
iter:  37 18:14:35  -136.999801c -7.59c -4.63c

Converged after 37 iterations.

Dipole moment: (-157.119935, -0.176937, 0.017791) |e|*Ang

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

Kinetic:       -224.102918
Potential:      +23.601387
External:        +0.000000
XC:             +68.266531
Entropy (-ST):   -2.611966
Local:           -3.458818
--------------------------
Free energy:   -138.305785
Extrapolated:  -136.999801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.34992    1.52064
  0   358     -0.33205    1.45251
  0   359     -0.31331    1.37492
  0   360     -0.27397    1.19490

  1   357     -0.27440    1.19698
  1   358     -0.26784    1.16528
  1   359     -0.24935    1.07422
  1   360     -0.23920    1.02361


Fermi level: -0.23448

No gap

Forces in eV/Ang:
  0 Pd    0.08144   -0.03938    0.47394
  1 Pd   -0.12439   -0.12573    0.27121
  2 Pd    0.18236    0.04863    0.00054
  3 Au    0.21896   -0.22167   -0.53378
  4 Pd   -0.21288    0.03347   -0.26853
  5 Pd    0.17561    0.05676   -0.34917
  6 Au   -0.39132    0.00687    0.02359
  7 Pd   -0.15659   -0.08051   -0.07787
  8 Pd    0.22541   -0.07470    0.09399
  9 Pd   -0.14078   -0.26583    0.20798
 10 Pd    0.20423    0.04673   -0.03350
 11 Au   -0.06418    0.21120   -0.01505
 12 Pd    0.00273    0.00223   -0.11060
 13 Pd    0.27944    0.12360   -0.39083
 14 Pd   -0.22551   -0.05583    0.07661
 15 Au    0.10031   -0.44733   -0.28924
 16 Pd   -0.06143    0.00104    0.17311
 17 Pd    0.32031   -0.00083   -0.04927
 18 Au    0.18796    0.13065    0.61268
 19 Pd    0.02302   -0.04244    0.23415
 20 Pd    0.16266   -0.03120   -0.12786
 21 Pd   -0.06081   -0.32189    0.08011
 22 Pd   -0.18485    0.16724   -0.35078
 23 Pd   -0.10992    0.06514   -0.28683
 24 Pd    0.02389    0.05380    0.14664
 25 Pd    0.13967    0.01021    0.33383
 26 Pd   -0.11436   -0.10343    0.11860
 27 Pd    0.01030    0.04049    0.15687
 28 Pd   -0.09153    0.00629   -0.41905
 29 Pd   -0.27231    0.23482   -0.35631
 30 Pd    0.21906    0.13570   -0.35854
 31 Au    0.01045    0.15434   -0.34734
 32 Pd    0.06115   -0.02713    0.00946
 33 Pd    0.37120   -0.07404   -0.18693
 34 Pd   -0.41263   -0.00981    0.12603
 35 Pd   -0.09133    0.07854    0.18691
 36 Au    0.04888    0.11408   -0.34432
 37 Pd   -0.34677   -0.17841    0.01815
 38 Pd    0.47210    0.13821   -0.27753
 39 Pd    0.06724   -0.04748   -0.13560
 40 Pd   -0.08974   -0.03344    0.00567
 41 Pd   -0.30556    0.15035    0.22657
 42 Au   -0.54708   -0.13698    0.92651
 43 Au    0.04166    0.26625    0.82565
 44 Au    0.25832   -0.05930    0.74613
 45 Pd    0.30512   -0.08106    0.00214
 46 Pd    0.00831    0.07760   -0.42556
 47 Pd   -0.19707    0.10435   -0.36773

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289030   -0.003938   10.047394    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063633    2.186072   10.027121    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606343    4.035712   10.819440    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.814816    1.810037   10.766008    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259598    3.667755   11.611920    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.503260    1.471439   11.603857    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.934533    3.298654   12.460519    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162820    1.091272   12.450372    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713054    2.924057   13.286945    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881250    0.706299   13.298345    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403716    2.569759   14.093583    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.581688    0.387561   14.095428    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076345    2.198868   14.905260    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308830    0.012360   14.877237    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770370    1.826621   15.743367    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.598138    3.986117   15.706782    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.479556    1.465867   16.572404    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312917    3.664326   16.550166    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.197275    1.112387   17.435747    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975967    3.293723   17.397895    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911594    0.729762   18.181080    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684433    2.899338   18.201877    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569622    0.383164   18.978175    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372301    2.571600   18.984569    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873647    4.402670   10.014664    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680411    6.596956   10.033383    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167043    8.417796   10.831246    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384323    6.233544   10.835074    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862106    8.062327   11.596868    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.048841    5.886536   11.603142    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.585943    7.708828   12.422306    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.769896    5.512047   12.423426    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287001    7.326104   13.278492    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.522820    5.122768   13.258853    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.932402    6.961395   14.109536    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169346    4.771585   14.115624    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.671332    6.607343   14.881888    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.836581    4.379449   14.918135    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.430503    6.243315   15.707953    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185203    8.423391   15.722146    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.067098    5.859709   16.555660    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.840702    8.076734   16.577750    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.714143    5.482915   17.467131    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.568203    7.721883   17.457044    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.511532    5.124241   18.268479    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.311398    7.320711   18.194080    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.179310    4.771491   18.970697    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.953959    6.972811   18.976480    ( 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 18:16:47  -147.282036  -1.19
iter:   2 18:18:21  -170.535974  -1.26  -1.78
iter:   3 18:19:45  -142.282976  -1.70  -1.51
iter:   4 18:21:05  -138.499788  -2.27  -1.96
iter:   5 18:22:12  -137.847292  -2.75  -2.25
iter:   6 18:23:19  -137.887067  -2.76  -2.40
iter:   7 18:24:25  -137.602022c -3.18  -2.36
iter:   8 18:25:32  -137.493629  -3.83  -2.56
iter:   9 18:26:39  -137.476868c -3.69  -2.74
iter:  10 18:27:46  -137.469820c -4.16  -2.83
iter:  11 18:28:52  -137.462522c -4.63  -2.92
iter:  12 18:29:59  -137.455714c -4.34  -3.00
iter:  13 18:31:05  -137.458347c -4.56  -3.18
iter:  14 18:32:12  -137.460536c -4.89  -3.28
iter:  15 18:33:19  -137.456717c -5.25  -3.22
iter:  16 18:34:26  -137.457658c -4.92  -3.45
iter:  17 18:35:33  -137.456181c -5.42  -3.54
iter:  18 18:36:40  -137.455764c -5.58  -3.54
iter:  19 18:37:47  -137.455649c -5.79  -3.77
iter:  20 18:38:53  -137.455280c -5.92  -3.82
iter:  21 18:40:00  -137.455260c -6.09  -3.75
iter:  22 18:41:06  -137.455121c -6.38  -3.98
iter:  23 18:42:39  -137.454829c -6.72  -4.09c
iter:  24 18:44:13  -137.454989c -6.91  -4.18c
iter:  25 18:45:24  -137.454929c -6.97  -4.21c
iter:  26 18:46:31  -137.454801c -6.78  -4.31c
iter:  27 18:47:39  -137.454987c -7.14  -4.31c
iter:  28 18:48:46  -137.454918c -7.33  -4.39c
iter:  29 18:49:54  -137.454840c -7.30  -4.57c
iter:  30 18:51:02  -137.454938c -7.76c -4.54c

Converged after 30 iterations.

Dipole moment: (-163.819855, -0.612292, 0.008790) |e|*Ang

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

Kinetic:       -233.776317
Potential:      +31.754048
External:        +0.000000
XC:             +69.298846
Entropy (-ST):   -2.618100
Local:           -3.422465
--------------------------
Free energy:   -138.763988
Extrapolated:  -137.454938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.35925    1.51964
  0   358     -0.33878    1.44101
  0   359     -0.32261    1.37362
  0   360     -0.28168    1.18581

  1   357     -0.28591    1.20617
  1   358     -0.28002    1.17779
  1   359     -0.26057    1.08228
  1   360     -0.24661    1.01266


Fermi level: -0.24408

No gap

Forces in eV/Ang:
  0 Pd    0.06956   -0.01534    0.13364
  1 Pd   -0.03975   -0.08931    0.17969
  2 Pd    0.04413   -0.04373   -0.02718
  3 Au    0.05324   -0.02809   -0.15757
  4 Pd   -0.07361    0.02230   -0.21759
  5 Pd    0.00381    0.05501   -0.21479
  6 Au    0.00801    0.00712   -0.06474
  7 Pd   -0.01849    0.04935    0.00848
  8 Pd   -0.10451   -0.01578   -0.21974
  9 Pd   -0.01686    0.02159   -0.08818
 10 Pd    0.18413   -0.03852   -0.06876
 11 Au    0.01752   -0.03626   -0.06709
 12 Pd   -0.03979   -0.08560    0.05741
 13 Pd    0.05108    0.03806    0.07506
 14 Pd   -0.15419   -0.00047    0.00194
 15 Au   -0.04546    0.25730    0.21718
 16 Pd    0.14126   -0.10556   -0.06677
 17 Pd    0.05006   -0.02905   -0.05437
 18 Au    0.13445   -0.02666    0.25395
 19 Pd    0.03068   -0.09198    0.16984
 20 Pd   -0.02158    0.02519   -0.00617
 21 Pd   -0.03350    0.00772   -0.00115
 22 Pd   -0.16347    0.11539   -0.05420
 23 Pd   -0.07391    0.02739   -0.13130
 24 Pd    0.00482   -0.05170    0.12175
 25 Pd    0.13451    0.02361    0.05284
 26 Pd   -0.01921    0.00882    0.06423
 27 Pd    0.03503   -0.01667    0.00078
 28 Pd   -0.05804    0.05504   -0.17924
 29 Pd   -0.10922    0.05616   -0.18980
 30 Pd   -0.02175    0.06994   -0.00534
 31 Au   -0.12034   -0.02625    0.09626
 32 Pd    0.00003   -0.01197   -0.06560
 33 Pd    0.08395    0.00084   -0.04120
 34 Pd    0.00603   -0.07692   -0.02281
 35 Pd   -0.00093   -0.00427   -0.05622
 36 Au    0.02246   -0.05476    0.23194
 37 Pd    0.02184    0.05605    0.04311
 38 Pd   -0.13239    0.05014    0.10192
 39 Pd   -0.09969    0.07936    0.05824
 40 Pd    0.04523   -0.03883   -0.07467
 41 Pd    0.08250   -0.09492   -0.10795
 42 Au    0.21673   -0.11007    0.26794
 43 Au    0.07887   -0.17145    0.22400
 44 Au   -0.15748    0.06294    0.08493
 45 Pd    0.07481    0.01968   -0.05506
 46 Pd    0.10390    0.01595   -0.19385
 47 Pd   -0.19005    0.13757   -0.03974

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298501   -0.006450   10.071864    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.056683    2.173493   10.052790    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.614934    4.031730   10.816378    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.825160    1.802482   10.737652    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247073    3.670937   11.582021    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.507161    1.478778   11.572680    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.927706    3.299595   12.453668    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157636    1.095259   12.449792    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705697    2.920797   13.263967    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876562    0.703486   13.292488    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.428563    2.566328   14.085150    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.582401    0.387636   14.087548    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071902    2.189237   14.909564    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.320125    0.019103   14.877997    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.748487    1.825464   15.745101    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.594982    4.006359   15.725613    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494308    1.453957   16.568278    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324904    3.661027   16.543048    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.216186    1.111956   17.476556    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979890    3.282489   17.421717    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912370    0.731993   18.177857    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679445    2.893850   18.203330    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547494    0.399511   18.965118    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361775    2.575983   18.964062    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874664    4.397890   10.031323    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698374    6.599826   10.045952    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.162612    8.416749   10.840850    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388486    6.232460   10.838262    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853737    8.068672   11.568329    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.031116    5.897523   11.574649    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.587813    7.719414   12.414617    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.756502    5.512130   12.427442    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288213    7.324216   13.271264    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.539643    5.121400   13.250503    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.924930    6.952507   14.109448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167436    4.772654   14.112963    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.674836    6.603408   14.901299    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.832197    4.382258   14.923365    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.424868    6.251714   15.713988    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175265    8.431423   15.726050    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.070437    5.854660   16.547332    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.843989    8.068976   16.570025    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.727828    5.467768   17.515722    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.577940    7.707766   17.498676    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.498838    5.130183   18.292822    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.325882    7.321333   18.187899    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.191217    4.774828   18.940378    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.928585    6.990421   18.964722    ( 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 18:52:37  -140.181829  -1.84
iter:   2 18:53:33  -145.430448  -1.86  -2.05
iter:   3 18:54:29  -140.137784  -2.18  -1.87
iter:   4 18:55:25  -137.742842  -2.96  -2.10
iter:   5 18:56:20  -137.657783  -3.27  -2.68
iter:   6 18:57:16  -137.599850c -4.02  -2.68
iter:   7 18:58:12  -137.584925c -4.25  -2.90
iter:   8 18:59:07  -137.583643c -4.10  -3.03
iter:   9 19:00:02  -137.575533c -4.61  -3.10
iter:  10 19:00:56  -137.575842c -5.13  -3.26
iter:  11 19:02:04  -137.574435c -5.14  -3.33
iter:  12 19:03:09  -137.574565c -5.03  -3.43
iter:  13 19:04:16  -137.574457c -5.58  -3.67
iter:  14 19:05:28  -137.574230c -5.84  -3.75
iter:  15 19:06:36  -137.574029c -5.88  -3.87
iter:  16 19:07:44  -137.573916c -5.96  -3.97
iter:  17 19:08:50  -137.573705c -6.45  -4.06c
iter:  18 19:09:57  -137.574132c -6.63  -4.01c
iter:  19 19:11:05  -137.573797c -6.93  -4.02c
iter:  20 19:12:11  -137.573751c -6.86  -4.22c
iter:  21 19:13:19  -137.573707c -6.94  -4.33c
iter:  22 19:14:26  -137.573715c -7.36  -4.42c
iter:  23 19:15:35  -137.573645c -7.34  -4.49c
iter:  24 19:16:43  -137.573817c -7.44c -4.50c

Converged after 24 iterations.

Dipole moment: (-163.198850, -0.950373, 0.006530) |e|*Ang

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

Kinetic:       -235.823545
Potential:      +33.338351
External:        +0.000000
XC:             +69.669063
Entropy (-ST):   -2.609540
Local:           -3.452915
--------------------------
Free energy:   -138.878587
Extrapolated:  -137.573817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36473    1.51247
  0   358     -0.34517    1.43681
  0   359     -0.32919    1.36993
  0   360     -0.28688    1.17499

  1   357     -0.29502    1.21416
  1   358     -0.28632    1.17227
  1   359     -0.26867    1.08556
  1   360     -0.25043    0.99458


Fermi level: -0.25152

No gap

Forces in eV/Ang:
  0 Pd    0.05400   -0.01512   -0.03948
  1 Pd   -0.00019   -0.05962    0.04209
  2 Pd   -0.04594    0.00988   -0.04270
  3 Au   -0.00990    0.00945   -0.10921
  4 Pd    0.02744    0.00901   -0.13132
  5 Pd   -0.03392    0.01864   -0.09646
  6 Au   -0.00111    0.02086    0.04193
  7 Pd    0.01348    0.04744    0.08467
  8 Pd   -0.00582    0.01392   -0.02284
  9 Pd    0.02732    0.04248   -0.07828
 10 Pd   -0.08408    0.03173   -0.03458
 11 Au    0.01699   -0.02122   -0.08108
 12 Pd    0.02087    0.00358    0.04664
 13 Pd   -0.05753   -0.04565    0.12723
 14 Pd    0.06285    0.03806   -0.06671
 15 Au    0.01073   -0.00949    0.01127
 16 Pd    0.08159   -0.05226   -0.13806
 17 Pd   -0.04802   -0.02433   -0.05098
 18 Au   -0.02479   -0.04705    0.14211
 19 Pd    0.04224   -0.00618    0.07234
 20 Pd   -0.00180    0.01409    0.02779
 21 Pd    0.00063    0.01730   -0.02510
 22 Pd   -0.08580    0.03581   -0.02765
 23 Pd   -0.04940    0.03581   -0.07551
 24 Pd    0.02039   -0.04090    0.04789
 25 Pd    0.08087   -0.02073    0.02109
 26 Pd    0.01397    0.04624   -0.00238
 27 Pd   -0.00743   -0.01554   -0.06232
 28 Pd    0.00439   -0.00440   -0.06031
 29 Pd    0.00416   -0.03292   -0.08649
 30 Pd   -0.11046   -0.03016    0.17789
 31 Au   -0.02125    0.05817    0.13615
 32 Pd   -0.02654    0.00811    0.01968
 33 Pd   -0.08846   -0.00775    0.05489
 34 Pd    0.05621    0.00548   -0.07505
 35 Pd    0.02257   -0.01502   -0.09972
 36 Au    0.00942    0.01743    0.10395
 37 Pd    0.05775    0.00525    0.05735
 38 Pd   -0.08563   -0.00177    0.08270
 39 Pd   -0.02209   -0.00348    0.01307
 40 Pd    0.10662   -0.01801   -0.08197
 41 Pd    0.10628   -0.09118   -0.10703
 42 Au    0.02130    0.00078    0.16516
 43 Au    0.01763   -0.01565    0.12103
 44 Au   -0.00251    0.01236    0.06964
 45 Pd   -0.03694   -0.00942   -0.02935
 46 Pd    0.02906    0.00387   -0.08791
 47 Pd   -0.05451    0.07847   -0.01034

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310400   -0.009871   10.079678    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.052946    2.159241   10.070797    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.613300    4.032025   10.809209    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.829578    1.799036   10.706919    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244346    3.673701   11.549870    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.505379    1.484677   11.544257    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.921592    3.302947   12.457169    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156219    1.102759   12.460819    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704020    2.920876   13.252831    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.877416    0.706111   13.281033    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.427924    2.569893   14.076791    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.584510    0.386493   14.073013    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073175    2.186101   14.916813    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.318721    0.016302   14.892833    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.747081    1.829902   15.737028    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.596156    4.008868   15.731866    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510868    1.442085   16.548767    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325452    3.656342   16.532745    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.221497    1.106292   17.517329    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987523    3.276985   17.442963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913810    0.734556   18.179445    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677116    2.891432   18.201038    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.525421    0.412199   18.953250    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349878    2.583248   18.943176    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878125    4.390780   10.045653    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.717781    6.598086   10.056565    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.161912    8.421969   10.845182    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389111    6.230210   10.832050    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850389    8.070518   11.545395    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.022626    5.899084   11.548587    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.574860    7.720358   12.433652    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.748512    5.521675   12.445144    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285463    7.324406   13.271370    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.536774    5.119154   13.253450    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.926455    6.949818   14.099934    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169102    4.771621   14.099523    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.677913    6.605346   14.920343    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.835679    4.382531   14.933581    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.414734    6.255843   15.725535    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168958    8.433577   15.728206    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.085941    5.849919   16.532680    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.857570    8.054489   16.553974    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.731323    5.460945   17.565394    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.584480    7.702489   17.538625    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.495883    5.133671   18.318285    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.328808    7.319548   18.181438    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.199903    4.777308   18.912827    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.909578    7.009053   18.955638    ( 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 19:18:21  -138.353628  -2.12
iter:   2 19:19:28  -140.311218  -2.35  -2.31
iter:   3 19:20:35  -138.669589  -2.65  -2.10
iter:   4 19:21:42  -137.711370  -3.30  -2.28
iter:   5 19:22:48  -137.650940  -3.90  -2.82
iter:   6 19:23:56  -137.645509c -4.33  -3.04
iter:   7 19:25:03  -137.640551c -4.46  -3.13
iter:   8 19:26:10  -137.639571c -4.69  -3.28
iter:   9 19:27:17  -137.639160c -5.12  -3.40
iter:  10 19:28:24  -137.640021c -5.28  -3.49
iter:  11 19:29:30  -137.639346c -5.14  -3.43
iter:  12 19:30:26  -137.638615c -5.72  -3.71
iter:  13 19:31:21  -137.638555c -5.94  -3.86
iter:  14 19:32:16  -137.638266c -6.16  -3.95
iter:  15 19:33:10  -137.638279c -6.19  -4.04c
iter:  16 19:34:05  -137.638394c -6.48  -4.13c
iter:  17 19:35:00  -137.638139c -6.82  -4.14c
iter:  18 19:35:55  -137.638247c -6.92  -4.25c
iter:  19 19:36:50  -137.638196c -7.08  -4.32c
iter:  20 19:37:45  -137.638142c -7.06  -4.42c
iter:  21 19:38:56  -137.638213c -7.47c -4.55c

Converged after 21 iterations.

Dipole moment: (-162.313313, -0.820071, 0.004149) |e|*Ang

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

Kinetic:       -238.014675
Potential:      +35.036970
External:        +0.000000
XC:             +70.070296
Entropy (-ST):   -2.598130
Local:           -3.431739
--------------------------
Free energy:   -138.937279
Extrapolated:  -137.638213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37149    1.49777
  0   358     -0.35374    1.42814
  0   359     -0.33795    1.36156
  0   360     -0.29763    1.17523

  1   357     -0.30392    1.20554
  1   358     -0.29638    1.16919
  1   359     -0.27823    1.07989
  1   360     -0.25799    0.97885


Fermi level: -0.26222

No gap

Forces in eV/Ang:
  0 Pd    0.00396   -0.03471   -0.01637
  1 Pd    0.03001   -0.00993   -0.04670
  2 Pd   -0.06877    0.03433   -0.00865
  3 Au   -0.02606    0.02514   -0.03731
  4 Pd    0.01816    0.00398   -0.03543
  5 Pd   -0.00719   -0.01791   -0.02562
  6 Au    0.05128    0.02119    0.04814
  7 Pd   -0.04607   -0.02035    0.09206
  8 Pd   -0.00820    0.01927   -0.00808
  9 Pd    0.03678    0.03760   -0.03254
 10 Pd   -0.08700    0.02061   -0.05688
 11 Au   -0.02404    0.01266   -0.07005
 12 Pd    0.00635    0.01470    0.06720
 13 Pd   -0.03488   -0.01454    0.09587
 14 Pd    0.11153   -0.02978   -0.03875
 15 Au    0.00221   -0.04344    0.01071
 16 Pd   -0.00130   -0.02911   -0.06140
 17 Pd   -0.02342   -0.00142   -0.03980
 18 Au   -0.05025    0.00592    0.02943
 19 Pd    0.00442   -0.00337   -0.01682
 20 Pd   -0.00011    0.00301   -0.03115
 21 Pd    0.03359    0.02668   -0.04564
 22 Pd    0.00390   -0.01406   -0.02532
 23 Pd   -0.03497    0.00690   -0.01853
 24 Pd    0.02394   -0.00446    0.02495
 25 Pd    0.01600   -0.02821    0.02765
 26 Pd    0.02200    0.00806   -0.01905
 27 Pd   -0.02745    0.01280   -0.00892
 28 Pd    0.02590   -0.02153   -0.02022
 29 Pd    0.04980   -0.03507   -0.02170
 30 Pd   -0.00813   -0.01133    0.07291
 31 Au    0.00722    0.00901    0.03492
 32 Pd   -0.03660   -0.00056    0.03095
 33 Pd   -0.07712    0.00693    0.02224
 34 Pd    0.01448    0.05226   -0.07513
 35 Pd   -0.01668    0.01457   -0.05230
 36 Au   -0.00560   -0.01948    0.10537
 37 Pd    0.06896   -0.00899    0.04830
 38 Pd    0.00984   -0.06434    0.04203
 39 Pd    0.05250   -0.01041   -0.00883
 40 Pd    0.03699    0.00159   -0.06232
 41 Pd    0.04283    0.00087   -0.03173
 42 Au   -0.01793    0.04981    0.06924
 43 Au   -0.06123    0.03877    0.06481
 44 Au    0.02806   -0.00567    0.02664
 45 Pd   -0.04709   -0.03537   -0.00683
 46 Pd   -0.00742    0.00440   -0.01155
 47 Pd    0.02267    0.02981    0.00905

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315877   -0.016199   10.084326    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.054852    2.151688   10.073823    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604839    4.036285   10.805551    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.829121    1.800133   10.687927    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243712    3.675604   11.530705    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.504765    1.485071   11.527148    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.925722    3.307012   12.463667    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148196    1.102481   12.476608    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701223    2.922971   13.244578    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881883    0.711404   13.272510    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.420184    2.573145   14.064925    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.581715    0.388185   14.057795    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073579    2.185584   14.928973    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.315728    0.014869   14.910148    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.758324    1.826547   15.729809    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.596264    4.006759   15.738299    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517674    1.432643   16.534347    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324758    3.654311   16.523043    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.219403    1.105695   17.540185    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990878    3.272946   17.450705    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914443    0.736040   18.174713    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680315    2.893320   18.194284    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.515983    0.416670   18.943852    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339766    2.586981   18.931072    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882639    4.387456   10.056144    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.728549    6.594164   10.065866    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.163942    8.424187   10.845482    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386150    6.231280   10.829897    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851573    8.069121   11.530911    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.023987    5.896737   11.533144    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.570880    7.721078   12.447227    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.744976    5.525565   12.455166    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279817    7.324001   13.274459    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.528496    5.119245   13.255666    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.927182    6.954893   14.086861    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166726    4.773692   14.088255    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.678606    6.602429   14.943626    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.845300    4.381704   14.944093    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.412840    6.249430   15.735410    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172999    8.434117   15.728128    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095769    5.847949   16.518464    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.867549    8.049538   16.544042    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.731793    5.463331   17.597930    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.579306    7.704218   17.566633    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.496946    5.134829   18.333815    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.325814    7.314100   18.177640    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.203325    4.779263   18.898046    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.902987    7.021493   18.952084    ( 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 19:40:44  -137.947431  -2.42
iter:   2 19:41:57  -139.862028  -2.67  -2.52
iter:   3 19:43:10  -137.898807  -2.98  -2.12
iter:   4 19:44:23  -137.679957  -3.72  -2.59
iter:   5 19:45:36  -137.671094c -4.22  -3.10
iter:   6 19:46:50  -137.669937c -4.71  -3.17
iter:   7 19:48:04  -137.665664c -4.77  -3.26
iter:   8 19:49:18  -137.665079c -5.00  -3.43
iter:   9 19:50:31  -137.666785c -5.35  -3.55
iter:  10 19:51:45  -137.665040c -5.49  -3.55
iter:  11 19:52:58  -137.664352c -5.66  -3.56
iter:  12 19:54:12  -137.664664c -5.78  -3.83
iter:  13 19:55:25  -137.664216c -6.17  -3.86
iter:  14 19:56:38  -137.664255c -6.50  -3.99
iter:  15 19:57:51  -137.664405c -6.45  -4.07c
iter:  16 19:59:04  -137.664030c -6.60  -4.11c
iter:  17 20:00:17  -137.664135c -6.70  -4.20c
iter:  18 20:01:30  -137.664156c -7.23  -4.45c
iter:  19 20:02:33  -137.664091c -7.21  -4.46c
iter:  20 20:03:40  -137.664134c -7.46c -4.57c

Converged after 20 iterations.

Dipole moment: (-161.943450, -0.447365, 0.004003) |e|*Ang

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

Kinetic:       -239.109115
Potential:      +35.891597
External:        +0.000000
XC:             +70.278559
Entropy (-ST):   -2.591778
Local:           -3.429286
--------------------------
Free energy:   -138.960023
Extrapolated:  -137.664134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37659    1.48873
  0   358     -0.35999    1.42304
  0   359     -0.34424    1.35627
  0   360     -0.30546    1.17683

  1   357     -0.31004    1.19894
  1   358     -0.30337    1.16669
  1   359     -0.28339    1.06827
  1   360     -0.26349    0.96889


Fermi level: -0.26971

No gap

Forces in eV/Ang:
  0 Pd   -0.00689   -0.01872   -0.00175
  1 Pd    0.01973    0.00447   -0.01677
  2 Pd   -0.02327    0.00722    0.00257
  3 Au   -0.00562   -0.00329   -0.00050
  4 Pd    0.01582   -0.00661    0.00464
  5 Pd   -0.00855   -0.01235   -0.02091
  6 Au   -0.01256   -0.03367    0.03572
  7 Pd    0.00292   -0.00256    0.03082
  8 Pd    0.00645    0.01651   -0.00627
  9 Pd   -0.01634    0.02832   -0.02279
 10 Pd   -0.05160    0.01847   -0.03851
 11 Au    0.01051   -0.01815   -0.03912
 12 Pd    0.01376    0.01323    0.02748
 13 Pd   -0.01355   -0.02313    0.07024
 14 Pd    0.06638   -0.03446   -0.02542
 15 Au    0.01642   -0.04278   -0.00398
 16 Pd   -0.02042    0.00238   -0.02106
 17 Pd   -0.00929   -0.00264   -0.02039
 18 Au   -0.03267    0.00264   -0.01970
 19 Pd    0.00546    0.00722   -0.04607
 20 Pd   -0.00838    0.00108   -0.04878
 21 Pd    0.01346    0.01227   -0.02699
 22 Pd    0.01441   -0.00342    0.00892
 23 Pd   -0.01759   -0.01226    0.01026
 24 Pd    0.00900    0.01490   -0.01790
 25 Pd   -0.02273   -0.01009    0.00549
 26 Pd    0.01086   -0.00968   -0.00059
 27 Pd    0.00770    0.00667    0.02223
 28 Pd    0.02707   -0.00720   -0.02681
 29 Pd    0.02289   -0.01430   -0.00052
 30 Pd    0.00659   -0.02039    0.05229
 31 Au    0.03114    0.02698    0.03083
 32 Pd   -0.01504    0.00716    0.02626
 33 Pd   -0.05099    0.01432    0.01216
 34 Pd    0.00064    0.03198   -0.04666
 35 Pd   -0.00120    0.00672   -0.03419
 36 Au   -0.00331    0.00185    0.02868
 37 Pd    0.02408   -0.01135    0.02804
 38 Pd    0.02654   -0.03660    0.01671
 39 Pd    0.03393   -0.01057   -0.01611
 40 Pd    0.01865    0.01603   -0.02675
 41 Pd   -0.01465    0.02353   -0.00310
 42 Au   -0.03822    0.03515    0.02593
 43 Au   -0.02699    0.02298    0.03139
 44 Au    0.01799    0.00789    0.00622
 45 Pd   -0.02621   -0.01320   -0.00591
 46 Pd   -0.00749    0.00276    0.00842
 47 Pd    0.02002    0.01114    0.00811

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317968   -0.021341   10.087540    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.057735    2.148235   10.075308    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599208    4.038228   10.804119    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.829064    1.799334   10.678381    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244916    3.675575   11.521291    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.503268    1.484272   11.514643    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.924518    3.303321   12.470630    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145935    1.102977   12.486763    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700283    2.925934   13.238195    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880499    0.717600   13.264915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.411950    2.576791   14.054231    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.582804    0.385524   14.045644    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075481    2.186365   14.937802    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.313330    0.011159   14.927631    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770033    1.820517   15.723303    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.598466    4.002229   15.742139    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519066    1.428355   16.524972    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323825    3.652697   16.515792    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.215600    1.105334   17.549459    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993533    3.271527   17.449158    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913276    0.737061   18.165799    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682796    2.895547   18.188019    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.512193    0.419568   18.940970    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.332490    2.586979   18.926231    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885636    4.387789   10.058747    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.730952    6.591598   10.070834    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.165913    8.423736   10.846488    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386878    6.232318   10.832358    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855220    8.068304   11.518971    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.026091    5.894641   11.524680    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.569748    7.719007   12.460291    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.746950    5.531274   12.464869    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.275691    7.324859   13.278730    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.519072    5.121306   13.257867    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.927478    6.960318   14.075034    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165903    4.775257   14.078296    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.678757    6.601457   14.958408    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852140    4.380243   14.952623    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.414522    6.242769   15.742586    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177978    8.433603   15.726320    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.102973    5.849105   16.508434    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.869844    8.049830   16.538566    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.728318    5.467781   17.617931    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.574905    7.706233   17.585005    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.498291    5.137246   18.342209    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.322009    7.310523   18.174617    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.204838    4.780625   18.890984    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.900812    7.029566   18.951120    ( 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 20:05:18  -137.741880  -2.70
iter:   2 20:06:25  -137.825801  -3.37  -2.82
iter:   3 20:07:32  -137.844218c -3.65  -2.68
iter:   4 20:08:39  -137.678121c -4.15  -2.61
iter:   5 20:09:45  -137.674128c -4.84  -3.25
iter:   6 20:10:52  -137.672791c -4.93  -3.36
iter:   7 20:11:58  -137.672264c -5.12  -3.49
iter:   8 20:13:06  -137.672086c -5.43  -3.63
iter:   9 20:14:12  -137.671921c -5.67  -3.75
iter:  10 20:15:20  -137.673446c -5.59  -3.78
iter:  11 20:16:27  -137.671702c -6.13  -3.71
iter:  12 20:17:35  -137.671757c -6.45  -4.04c
iter:  13 20:18:42  -137.671691c -6.51  -4.12c
iter:  14 20:19:48  -137.671607c -6.56  -4.25c
iter:  15 20:20:56  -137.671576c -6.85  -4.47c
iter:  16 20:22:02  -137.671728c -7.18  -4.60c
iter:  17 20:23:09  -137.671562c -7.44c -4.40c

Converged after 17 iterations.

Dipole moment: (-161.622501, 0.127685, 0.004530) |e|*Ang

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

Kinetic:       -239.616460
Potential:      +36.291703
External:        +0.000000
XC:             +70.371741
Entropy (-ST):   -2.588530
Local:           -3.424280
--------------------------
Free energy:   -138.965827
Extrapolated:  -137.671562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37938    1.48560
  0   358     -0.36290    1.42017
  0   359     -0.34673    1.35138
  0   360     -0.30976    1.18018

  1   357     -0.31338    1.19766
  1   358     -0.30624    1.16312
  1   359     -0.28520    1.05931
  1   360     -0.26613    0.96403


Fermi level: -0.27332

No gap

Forces in eV/Ang:
  0 Pd   -0.00807   -0.00702    0.02440
  1 Pd    0.01091    0.00577    0.00140
  2 Pd    0.01313   -0.00207    0.01123
  3 Au   -0.00406   -0.00454    0.01259
  4 Pd   -0.00465   -0.00610    0.03229
  5 Pd    0.00891   -0.01257   -0.00078
  6 Au    0.00524    0.00994   -0.00941
  7 Pd   -0.01171   -0.02221   -0.00669
  8 Pd    0.00220   -0.00460    0.00878
  9 Pd   -0.00497   -0.00760    0.00435
 10 Pd    0.00383   -0.00669   -0.00771
 11 Au    0.00444   -0.00364   -0.01543
 12 Pd   -0.00509   -0.00423   -0.00188
 13 Pd    0.01601   -0.00491    0.01232
 14 Pd    0.01552   -0.01427   -0.02913
 15 Au    0.00772   -0.00430   -0.01486
 16 Pd   -0.02353    0.01290    0.01849
 17 Pd    0.00818    0.00487    0.00874
 18 Au   -0.01007    0.00425   -0.04040
 19 Pd   -0.00409    0.01188   -0.05128
 20 Pd   -0.00893    0.00008   -0.03712
 21 Pd   -0.00956    0.00722   -0.01094
 22 Pd    0.00533    0.00567    0.01775
 23 Pd    0.00237   -0.00828    0.01305
 24 Pd   -0.00252    0.01391    0.00912
 25 Pd   -0.02451    0.00298    0.00296
 26 Pd   -0.00090   -0.01328    0.00718
 27 Pd    0.00620   -0.00073    0.03695
 28 Pd    0.01154    0.00176   -0.01272
 29 Pd    0.02169   -0.00857    0.02510
 30 Pd    0.03905    0.00107   -0.01002
 31 Au   -0.01091   -0.01691   -0.01140
 32 Pd    0.00168    0.00854    0.02125
 33 Pd    0.00626    0.01003    0.01116
 34 Pd   -0.00686    0.01266   -0.01120
 35 Pd   -0.00171    0.00534    0.00239
 36 Au   -0.00033   -0.00461    0.01994
 37 Pd    0.00143   -0.00385   -0.01196
 38 Pd    0.02246   -0.01169   -0.01432
 39 Pd    0.00084   -0.01045   -0.02382
 40 Pd   -0.01417    0.01221    0.00987
 41 Pd   -0.02521    0.02262    0.01450
 42 Au   -0.01506    0.00883   -0.01122
 43 Au   -0.01046    0.00487    0.00149
 44 Au   -0.00077   -0.00123   -0.01004
 45 Pd    0.00776    0.00885   -0.00428
 46 Pd   -0.00353   -0.00085   -0.00085
 47 Pd   -0.00276    0.00422    0.00512

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.316740   -0.022105   10.088912    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.059295    2.149339   10.074423    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599953    4.038079   10.805366    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.828194    1.799190   10.680962    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245127    3.674769   11.525609    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.503780    1.482681   11.515456    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.925320    3.303715   12.470205    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145207    1.100791   12.486381    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700515    2.925821   13.239374    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.879937    0.717503   13.265045    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.411099    2.576352   14.053302    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.583474    0.384670   14.043996    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075240    2.186309   14.937859    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.314268    0.010148   14.929924    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772901    1.818756   15.720139    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.599388    4.001374   15.740535    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516180    1.429998   16.526616    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323972    3.653228   16.516684    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.213680    1.105678   17.543531    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993058    3.273078   17.442739    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912096    0.737052   18.161755    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682162    2.896822   18.186573    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.513656    0.419536   18.943560    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.332931    2.585790   18.928500    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885403    4.389438   10.058768    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.727612    6.591749   10.070487    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166141    8.422388   10.846884    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387554    6.232308   10.836091    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856942    8.068280   11.518520    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.029086    5.893218   11.528226    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.573464    7.718500   12.460305    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.746609    5.529772   12.464304    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.275648    7.325852   13.281222    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.518431    5.122585   13.259407    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.927355    6.962083   14.073373    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165875    4.775745   14.078092    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.678553    6.601017   14.960407    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852901    4.379861   14.951579    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.416730    6.240921   15.741453    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178588    8.432348   15.723857    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101718    5.850674   16.509385    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.867275    8.052436   16.540004    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.726651    5.469503   17.614865    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.573368    7.706967   17.583556    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.498396    5.137181   18.339865    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.321878    7.311352   18.174287    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.204119    4.780412   18.892237    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.901584    7.029512   18.952378    ( 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 20:24:47  -137.746097  -3.69
iter:   2 20:25:55  -138.937719  -3.21  -2.84
iter:   3 20:27:03  -137.681999  -3.52  -2.19
iter:   4 20:28:10  -137.674003  -4.78  -3.31
iter:   5 20:29:16  -137.673385c -5.50  -3.57
iter:   6 20:30:24  -137.673056c -5.90  -3.81
iter:   7 20:31:30  -137.673039c -6.10  -3.95
iter:   8 20:32:34  -137.673138c -6.26  -4.09c
iter:   9 20:33:30  -137.673079c -6.76  -4.22c
iter:  10 20:34:25  -137.673259c -6.77  -4.28c
iter:  11 20:35:20  -137.673018c -7.02  -4.35c
iter:  12 20:36:16  -137.673070c -7.22  -4.44c
iter:  13 20:37:11  -137.673062c -7.52c -4.62c

Converged after 13 iterations.

Dipole moment: (-161.679931, 0.271121, 0.004995) |e|*Ang

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

Kinetic:       -238.784673
Potential:      +35.581145
External:        +0.000000
XC:             +70.265123
Entropy (-ST):   -2.589737
Local:           -3.439788
--------------------------
Free energy:   -138.967930
Extrapolated:  -137.673062

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37858    1.48825
  0   358     -0.36166    1.42119
  0   359     -0.34501    1.35038
  0   360     -0.30813    1.17953

  1   357     -0.31211    1.19872
  1   358     -0.30491    1.16392
  1   359     -0.28378    1.05969
  1   360     -0.26458    0.96374


Fermi level: -0.27183

No gap

Forces in eV/Ang:
  0 Pd    0.00650   -0.00360    0.01503
  1 Pd   -0.00384   -0.00162    0.01578
  2 Pd    0.01505   -0.00072    0.00640
  3 Au   -0.00048    0.00161    0.00669
  4 Pd   -0.00155   -0.00626    0.01569
  5 Pd    0.00410    0.00314   -0.00503
  6 Au   -0.01035   -0.00927   -0.00468
  7 Pd    0.00626    0.00526   -0.00832
  8 Pd    0.00182   -0.00083   -0.00216
  9 Pd   -0.00622   -0.00022   -0.00436
 10 Pd    0.01816   -0.01161    0.00761
 11 Au    0.01761   -0.01330   -0.00471
 12 Pd   -0.00432    0.00108   -0.02482
 13 Pd   -0.00680    0.00365   -0.00350
 14 Pd   -0.00550    0.00394   -0.01297
 15 Au    0.00366    0.00277   -0.00599
 16 Pd   -0.01038    0.00576    0.00646
 17 Pd    0.00251    0.00165    0.00536
 18 Au    0.00195    0.00433   -0.01833
 19 Pd    0.00328    0.00125   -0.02362
 20 Pd   -0.00673    0.00982   -0.01939
 21 Pd   -0.01559    0.00524   -0.00811
 22 Pd   -0.01228    0.01190    0.00666
 23 Pd    0.00330    0.00096   -0.00054
 24 Pd   -0.00250    0.00299    0.00015
 25 Pd   -0.00050   -0.00175    0.00928
 26 Pd   -0.00507   -0.00934    0.00392
 27 Pd    0.00298   -0.00613    0.01959
 28 Pd    0.00418   -0.00184   -0.00720
 29 Pd   -0.00510    0.00337    0.00851
 30 Pd    0.00377   -0.01234   -0.00141
 31 Au    0.00898    0.00236    0.00387
 32 Pd    0.00507    0.00252   -0.00036
 33 Pd    0.00090    0.00259    0.00287
 34 Pd    0.01276   -0.00548    0.00451
 35 Pd    0.00740   -0.00911    0.00805
 36 Au   -0.00870    0.00413    0.00174
 37 Pd   -0.00727    0.00578   -0.01508
 38 Pd    0.00160   -0.00192   -0.00389
 39 Pd   -0.00104   -0.00110   -0.00784
 40 Pd   -0.00273    0.00186    0.00333
 41 Pd   -0.00483    0.00555    0.00110
 42 Au   -0.00366   -0.00454   -0.00389
 43 Au    0.00068   -0.00392    0.00586
 44 Au   -0.00952   -0.00214   -0.00752
 45 Pd    0.00249    0.01312   -0.00119
 46 Pd    0.00488   -0.00259   -0.01102
 47 Pd   -0.01191    0.00727   -0.00152

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    39.496    39.496   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    140.262   140.262   1.3% ||
Hamiltonian:                                23.451     0.127   0.0% |
 Atomic:                                     5.118     3.946   0.0% |
  XC Correction:                             1.172     1.172   0.0% |
 Calculate atomic Hamiltonians:             12.434    12.434   0.1% |
 Communicate:                                0.086     0.086   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 5.614     5.614   0.1% |
LCAO initialization:                       109.672     0.325   0.0% |
 LCAO eigensolver:                           6.349     0.002   0.0% |
  Calculate projections:                     0.041     0.041   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.412     0.412   0.0% |
  Potential matrix:                          5.802     5.802   0.1% |
  Sum over cells:                            0.049     0.049   0.0% |
 LCAO to grid:                             101.666   101.666   0.9% |
 Set positions (LCAO WFS):                   1.332     0.319   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.707     0.707   0.0% |
  ST tci:                                    0.243     0.243   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.507     0.507   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               10581.382   476.785   4.4% |-|
 Davidson:                                8783.605  1612.850  14.7% |-----|
  Apply H:                                 952.229   936.586   8.6% |--|
   HMM T:                                   15.643    15.643   0.1% |
  Subspace diag:                          1557.261     0.041   0.0% |
   calc_h_matrix:                         1182.547   238.797   2.2% ||
    Apply H:                               943.750   927.830   8.5% |--|
     HMM T:                                 15.920    15.920   0.1% |
   diagonalize:                             43.428    43.428   0.4% |
   rotate_psi:                             331.245   331.245   3.0% ||
  calc. matrices:                         3371.183  1501.902  13.7% |----|
   Apply H:                               1869.281  1838.516  16.8% |------|
    HMM T:                                  30.765    30.765   0.3% |
  diagonalize:                             713.313   713.313   6.5% |--|
  rotate_psi:                              576.769   576.769   5.3% |-|
 Density:                                  827.436     0.007   0.0% |
  Atomic density matrices:                   2.487     2.487   0.0% |
  Mix:                                     325.867   325.867   3.0% ||
  Multipole moments:                         0.117     0.117   0.0% |
  Pseudo density:                          498.957   498.950   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              462.710     2.441   0.0% |
  Atomic:                                   74.536    48.139   0.4% |
   XC Correction:                           26.397    26.397   0.2% |
  Calculate atomic Hamiltonians:           264.547   264.547   2.4% ||
  Communicate:                               0.534     0.534   0.0% |
  Poisson:                                   1.326     1.326   0.0% |
  XC 3D grid:                              119.325   119.325   1.1% |
 Orthonormalize:                            30.846     0.003   0.0% |
  calc_s_matrix:                             5.073     5.073   0.0% |
  inverse-cholesky:                          1.070     1.070   0.0% |
  projections:                              17.239    17.239   0.2% |
  rotate_psi_s:                              7.460     7.460   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      49.141    49.141   0.4% |
-------------------------------------------------------------------
Total:                                             10943.955 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 20:37:28 2023
