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

User:   lacmarco@node025.cluster
Date:   Fri Mar 24 09:58:21 2023
Arch:   x86_64
Pid:    76212
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.47 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    Au                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Au      Au     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Au             
              Au      Pd     Pd                   
        Au             Pd             Pd          
                PPd    Au       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 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 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 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 Pd     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 10:01:55  -178.340558
iter:   2 10:02:56  -166.490627  -1.30  -1.20
iter:   3 10:03:58  -166.065532  -1.52  -1.27
iter:   4 10:05:00  -194.055966  -0.87  -1.28
iter:   5 10:06:02  -161.556328  -0.64  -1.26
iter:   6 10:07:14  -146.444428  -1.74  -1.70
iter:   7 10:08:41  -140.078467  -1.68  -1.78
iter:   8 10:10:03  -139.877022  -2.47  -1.82
iter:   9 10:11:16  -139.900179c -2.04  -1.89
iter:  10 10:12:29  -137.859133  -2.59  -1.98
iter:  11 10:13:42  -137.909357  -2.51  -2.12
iter:  12 10:14:50  -137.836253c -3.21  -2.19
iter:  13 10:16:00  -137.513973  -3.11  -2.19
iter:  14 10:17:10  -137.468891  -2.97  -2.28
iter:  15 10:18:19  -137.535252c -3.56  -2.37
iter:  16 10:19:30  -137.428323c -3.67  -2.37
iter:  17 10:20:39  -137.420707c -3.46  -2.51
iter:  18 10:21:49  -137.388545c -3.76  -2.64
iter:  19 10:22:58  -137.389401c -4.33  -2.79
iter:  20 10:24:07  -137.380356c -4.47  -2.86
iter:  21 10:25:22  -137.374568c -4.26  -2.97
iter:  22 10:26:30  -137.383333c -4.45  -3.14
iter:  23 10:27:39  -137.376572c -4.99  -3.10
iter:  24 10:28:44  -137.371792c -4.98  -3.20
iter:  25 10:29:52  -137.370958c -5.06  -3.34
iter:  26 10:31:01  -137.370519c -5.40  -3.52
iter:  27 10:32:11  -137.369955c -5.93  -3.54
iter:  28 10:33:20  -137.370236c -6.02  -3.72
iter:  29 10:34:28  -137.370946c -5.65  -3.72
iter:  30 10:35:37  -137.369782c -6.35  -3.69
iter:  31 10:36:46  -137.369806c -6.34  -4.11c
iter:  32 10:37:56  -137.369808c -6.96  -4.21c
iter:  33 10:39:05  -137.369856c -6.82  -4.33c
iter:  34 10:40:13  -137.369879c -7.37  -4.34c
iter:  35 10:41:20  -137.369922c -7.60c -4.50c

Converged after 35 iterations.

Dipole moment: (-159.321480, -2.578505, -0.101948) |e|*Ang

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

Kinetic:       -225.812332
Potential:      +23.874824
External:        +0.000000
XC:             +69.322824
Entropy (-ST):   -2.606525
Local:           -3.451976
--------------------------
Free energy:   -138.673184
Extrapolated:  -137.369922

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41233    1.51028
  0   358     -0.38776    1.41388
  0   359     -0.37258    1.34906
  0   360     -0.34565    1.22578

  1   357     -0.33544    1.17681
  1   358     -0.32437    1.12272
  1   359     -0.31522    1.07742
  1   360     -0.29390    0.97097


Fermi level: -0.29971

No gap

Forces in eV/Ang:
  0 Pd   -0.13045   -0.10271    0.25266
  1 Pd    0.08206    0.14243    0.26302
  2 Pd    0.07758   -0.06620    0.06755
  3 Pd    0.11691    0.17100   -0.09516
  4 Pd   -0.10909    0.17513   -0.29774
  5 Pd   -0.15009    0.12313   -0.43983
  6 Pd   -0.10487    0.24001   -0.10893
  7 Au   -0.51546    0.44479   -0.09641
  8 Pd    0.16079    0.11166    0.02788
  9 Au    0.29774    0.27178    0.24675
 10 Pd   -0.00388    0.23973    0.16225
 11 Au    0.20210   -0.01957    0.12403
 12 Pd   -0.06289    0.16976    0.15630
 13 Pd   -0.03787   -0.01910    0.24887
 14 Pd   -0.04747    0.31117    0.07305
 15 Pd   -0.04551    0.06397   -0.02658
 16 Pd    0.06165   -0.04881    0.03399
 17 Pd    0.01399   -0.08704   -0.11241
 18 Pd    0.00397   -0.09078    0.09573
 19 Pd    0.05914   -0.10054    0.19665
 20 Au   -0.15022    0.34173    0.31683
 21 Pd   -0.04614    0.12021   -0.15845
 22 Pd    0.07725    0.01677   -0.32221
 23 Au   -0.00431    0.01729    0.02671
 24 Pd    0.01919   -0.15658    0.34936
 25 Pd    0.15692    0.01141    0.33682
 26 Au    0.23837   -0.19420   -0.92689
 27 Pd   -0.12621   -0.15824   -0.04871
 28 Pd    0.13190    0.01234   -0.51533
 29 Pd   -0.03493   -0.19828   -0.37811
 30 Pd   -0.14628   -0.03424   -0.22748
 31 Au   -0.05535    0.01964   -0.10851
 32 Au   -0.14591   -0.55564    0.29033
 33 Pd    0.09915   -0.20306    0.09802
 34 Pd    0.06327   -0.18843    0.11498
 35 Pd   -0.00913   -0.19836   -0.00973
 36 Pd    0.12321   -0.09879    0.11830
 37 Pd    0.05396   -0.13364   -0.02032
 38 Pd   -0.28488    0.00502    0.07281
 39 Pd   -0.19959    0.11759    0.06263
 40 Au   -0.03690   -0.22167   -0.11430
 41 Pd    0.34890   -0.00696   -0.04681
 42 Pd    0.32875   -0.15002    0.21384
 43 Pd    0.10235   -0.06945    0.19079
 44 Pd   -0.06886    0.12277   -0.17693
 45 Pd   -0.34951   -0.03555   -0.03527
 46 Pd   -0.07943   -0.03485   -0.22841
 47 Au    0.12556   -0.07492    0.26392

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.267841   -0.010271   10.025266    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084278    2.212888   10.026302    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595865    4.024229   10.826142    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804611    1.849305   10.809871    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269977    3.681921   11.608999    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470691    1.478077   11.594790    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963178    3.321968   12.447267    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.126933    1.143801   12.448519    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706593    2.942692   13.280334    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.925101    0.760060   13.302221    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382905    2.589059   14.113158    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.608317    0.364484   14.109336    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069784    2.215621   14.931950    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277099   -0.001910   14.941206    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788173    1.863321   15.743011    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583555    4.037247   15.733049    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491864    1.460883   16.558492    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282285    3.655705   16.543852    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178876    1.090245   17.384052    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979579    3.287914   17.394144    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.880305    0.767055   18.225550    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685900    2.943548   18.178021    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595832    0.368118   18.981031    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382862    2.566814   19.015924    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873177    4.381632   10.034936    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682136    6.597076   10.033682    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.202316    8.408719   10.726697    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.370671    6.213670   10.814516    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.884448    8.062932   11.587240    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072579    5.843225   11.600962    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549410    7.691833   12.435412    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.763316    5.498576   12.447308    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.266295    7.273253   13.306580    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495615    5.109865   13.287348    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.979993    6.943533   14.108431    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177565    4.743895   14.095960    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678765    6.586056   14.928150    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876654    4.383926   14.914287    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.354805    6.229997   15.742987    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158520    8.439898   15.741969    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.072382    5.840886   16.543663    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.906148    8.061002   16.550412    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.801727    5.481610   17.395863    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574272    7.688313   17.393558    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478813    5.142449   18.176173    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.245935    7.325261   18.190340    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.170536    4.760246   18.990412    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.986221    6.954884   19.039644    ( 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 10:42:59  -142.958127  -1.39
iter:   2 10:44:00  -149.733823  -1.71  -1.93
iter:   3 10:44:59  -140.505881  -2.03  -1.73
iter:   4 10:46:01  -138.110816  -2.74  -2.05
iter:   5 10:47:03  -137.992498  -2.96  -2.42
iter:   6 10:48:05  -137.793568c -3.27  -2.45
iter:   7 10:49:03  -137.712920c -3.37  -2.61
iter:   8 10:49:57  -137.697524c -3.68  -2.80
iter:   9 10:50:51  -137.700029c -4.28  -2.94
iter:  10 10:51:46  -137.691525c -4.80  -2.94
iter:  11 10:52:40  -137.686168c -4.64  -3.03
iter:  12 10:53:33  -137.686662c -4.53  -3.16
iter:  13 10:54:27  -137.685067c -5.06  -3.25
iter:  14 10:55:21  -137.684528c -5.34  -3.35
iter:  15 10:56:15  -137.684580c -5.24  -3.43
iter:  16 10:57:09  -137.686731c -5.31  -3.48
iter:  17 10:58:04  -137.683211c -5.51  -3.39
iter:  18 10:58:59  -137.683216c -6.01  -3.81
iter:  19 10:59:54  -137.683133c -6.16  -3.85
iter:  20 11:00:51  -137.683029c -6.34  -3.88
iter:  21 11:02:03  -137.682943c -6.15  -4.03c
iter:  22 11:03:14  -137.683040c -6.64  -4.05c
iter:  23 11:04:27  -137.682920c -6.82  -4.12c
iter:  24 11:05:40  -137.682908c -7.24  -4.18c
iter:  25 11:06:53  -137.682937c -7.31  -4.29c
iter:  26 11:08:05  -137.682965c -7.20  -4.26c
iter:  27 11:09:18  -137.682968c -7.39  -4.45c
iter:  28 11:10:31  -137.683066c -7.28  -4.55c
iter:  29 11:11:44  -137.682989c -7.66c -4.45c

Converged after 29 iterations.

Dipole moment: (-155.613414, -0.674212, -0.092823) |e|*Ang

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

Kinetic:       -236.786786
Potential:      +33.340542
External:        +0.000000
XC:             +70.502304
Entropy (-ST):   -2.601747
Local:           -3.438175
--------------------------
Free energy:   -138.983862
Extrapolated:  -137.682989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41788    1.49294
  0   358     -0.39754    1.41216
  0   359     -0.37716    1.32421
  0   360     -0.35304    1.21246

  1   357     -0.34667    1.18184
  1   358     -0.32993    1.09987
  1   359     -0.32565    1.07860
  1   360     -0.30127    0.95694


Fermi level: -0.30989

No gap

Forces in eV/Ang:
  0 Pd   -0.01278   -0.06733    0.13944
  1 Pd    0.06622    0.03521    0.16419
  2 Pd    0.04031   -0.01727    0.01448
  3 Pd    0.00863    0.01003   -0.00327
  4 Pd   -0.10727    0.15865   -0.23057
  5 Pd   -0.17500    0.07449   -0.22980
  6 Pd   -0.04788    0.00631    0.06857
  7 Au    0.07941   -0.10858    0.09464
  8 Pd    0.09886    0.05328   -0.00754
  9 Au   -0.16421   -0.10738   -0.17344
 10 Pd   -0.06266    0.04554    0.05717
 11 Au    0.11086   -0.01173   -0.10548
 12 Pd   -0.02193    0.01088    0.01517
 13 Pd    0.02013    0.02549    0.00102
 14 Pd    0.02332    0.05855    0.11384
 15 Pd    0.00282   -0.01494   -0.00179
 16 Pd    0.05355    0.04428    0.02932
 17 Pd   -0.03954   -0.07023    0.02214
 18 Pd   -0.02573   -0.01182    0.14858
 19 Pd   -0.01502    0.02259    0.16178
 20 Au   -0.02296   -0.03479    0.18937
 21 Pd    0.04967    0.04745   -0.04123
 22 Pd    0.00976    0.02675   -0.19934
 23 Au   -0.02176    0.05085   -0.01271
 24 Pd    0.05704   -0.07977    0.11592
 25 Pd    0.09170   -0.05750    0.08752
 26 Au    0.05684   -0.06004   -0.17407
 27 Pd    0.00312   -0.02164   -0.00681
 28 Pd   -0.07663    0.08669   -0.23439
 29 Pd   -0.09995    0.05159   -0.23454
 30 Pd    0.00417    0.02437    0.07023
 31 Au   -0.00895    0.05849    0.11078
 32 Au    0.07878    0.17414   -0.17512
 33 Pd   -0.06546   -0.09862    0.01477
 34 Pd    0.02228   -0.00465   -0.05436
 35 Pd    0.04285   -0.12209   -0.04331
 36 Pd    0.02360   -0.07279   -0.02181
 37 Pd    0.04183   -0.02368   -0.00351
 38 Pd   -0.07335   -0.05850    0.09878
 39 Pd    0.02993    0.04093    0.08844
 40 Au    0.06636    0.03768    0.05173
 41 Pd   -0.01693   -0.05299    0.07562
 42 Pd    0.03935   -0.02981    0.14483
 43 Pd    0.01943   -0.00362    0.18296
 44 Pd    0.01410   -0.01689   -0.04768
 45 Pd   -0.02009   -0.00813   -0.00113
 46 Pd   -0.07364    0.00319   -0.16643
 47 Au   -0.00771    0.01162   -0.04457

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.263386   -0.020540   10.047437    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093950    2.220262   10.051628    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602376    4.020695   10.829377    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808270    1.854350   10.807336    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254847    3.704608   11.575052    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446638    1.489652   11.557724    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955157    3.328132   12.452904    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.124670    1.141024   12.457516    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721897    2.951505   13.280073    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.912435    0.753518   13.287313    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375419    2.599850   14.123572    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.625971    0.362657   14.099681    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065775    2.220739   14.937271    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278620    0.000669   14.946947    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789854    1.877261   15.758103    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582860    4.036927   15.732238    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499580    1.465009   16.562722    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277932    3.645447   16.543928    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175927    1.086799   17.403758    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979140    3.288311   17.417687    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.874202    0.770664   18.255065    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690723    2.951865   18.169575    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598729    0.371655   18.950218    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.380196    2.573209   19.015026    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880345    4.368677   10.056513    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696507    6.590544   10.051621    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.214410    8.397245   10.685214    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.368190    6.207541   10.812612    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.878379    8.073446   11.547928    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059989    5.844840   11.564730    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546599    7.693938   12.438568    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.761010    5.505926   12.457939    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.272302    7.281268   13.292458    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490124    5.093635   13.291306    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.984052    6.938729   14.104608    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182419    4.725000   14.090626    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684334    6.575230   14.928245    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882812    4.378112   14.913414    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.339712    6.223203   15.756295    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157547    8.447386   15.753826    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.079385    5.840329   16.547189    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912028    8.054588   16.558284    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.813796    5.474702   17.417793    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578878    7.686318   17.419469    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478923    5.143227   18.166548    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.235671    7.323498   18.189410    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.160048    4.759835   18.965603    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.988146    6.954564   19.040342    ( 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 11:13:27  -139.863113  -1.87
iter:   2 11:14:32  -140.507878  -2.06  -2.10
iter:   3 11:15:36  -140.940541  -2.38  -2.08
iter:   4 11:16:41  -137.865300  -2.97  -2.03
iter:   5 11:17:45  -137.810977  -3.51  -2.78
iter:   6 11:18:50  -137.787364c -3.90  -2.83
iter:   7 11:19:54  -137.782792c -4.31  -2.99
iter:   8 11:20:58  -137.776927c -4.30  -3.05
iter:   9 11:21:57  -137.774595c -4.73  -3.16
iter:  10 11:22:49  -137.773958c -5.08  -3.30
iter:  11 11:23:44  -137.773882c -4.98  -3.41
iter:  12 11:24:38  -137.773345c -5.42  -3.57
iter:  13 11:25:32  -137.773070c -5.78  -3.70
iter:  14 11:26:27  -137.772950c -5.72  -3.78
iter:  15 11:27:22  -137.772594c -5.89  -3.89
iter:  16 11:28:30  -137.772682c -6.24  -4.04c
iter:  17 11:29:43  -137.772575c -6.47  -4.07c
iter:  18 11:31:04  -137.772555c -6.83  -4.15c
iter:  19 11:32:17  -137.772510c -6.90  -4.21c
iter:  20 11:33:30  -137.772467c -6.83  -4.28c
iter:  21 11:34:47  -137.772508c -7.18  -4.40c
iter:  22 11:36:00  -137.772493c -7.32  -4.46c
iter:  23 11:37:14  -137.772546c -7.44c -4.55c

Converged after 23 iterations.

Dipole moment: (-154.794171, -0.270669, -0.085953) |e|*Ang

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

Kinetic:       -238.533090
Potential:      +34.670446
External:        +0.000000
XC:             +70.853501
Entropy (-ST):   -2.588867
Local:           -3.468970
--------------------------
Free energy:   -139.066980
Extrapolated:  -137.772546

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42289    1.48161
  0   358     -0.40400    1.40583
  0   359     -0.38063    1.30384
  0   360     -0.35967    1.20600

  1   357     -0.35611    1.18885
  1   358     -0.33590    1.08986
  1   359     -0.33047    1.06291
  1   360     -0.30494    0.93541


Fermi level: -0.31788

No gap

Forces in eV/Ang:
  0 Pd    0.03796   -0.01421    0.06629
  1 Pd    0.01646   -0.03112    0.09168
  2 Pd   -0.03628    0.04046   -0.04809
  3 Pd   -0.05326   -0.02598    0.00308
  4 Pd   -0.00290   -0.04827   -0.08486
  5 Pd    0.03110   -0.00448   -0.07722
  6 Pd   -0.00744   -0.01983    0.10308
  7 Au   -0.03286    0.00516    0.04265
  8 Pd   -0.07744   -0.10817    0.00947
  9 Au    0.01620   -0.04546   -0.04163
 10 Pd    0.01493   -0.07009   -0.08401
 11 Au   -0.11519    0.01348   -0.07812
 12 Pd    0.04358   -0.05952    0.03948
 13 Pd    0.04928   -0.02503    0.02154
 14 Pd    0.00294   -0.12830   -0.02699
 15 Pd   -0.00800   -0.02446    0.01715
 16 Pd    0.00965   -0.02197   -0.06516
 17 Pd    0.03018   -0.00096   -0.00645
 18 Pd    0.00588    0.00490    0.10324
 19 Pd   -0.01539    0.00903    0.07472
 20 Au   -0.00252   -0.05278    0.09956
 21 Pd    0.02569   -0.01616    0.04459
 22 Pd   -0.01572    0.03967   -0.04253
 23 Au   -0.02208    0.03264    0.04649
 24 Pd    0.06787   -0.00610    0.03165
 25 Pd    0.02674   -0.07382    0.00554
 26 Au   -0.02317    0.01116   -0.11381
 27 Pd    0.01206    0.05525   -0.01194
 28 Pd   -0.03730    0.02323   -0.08901
 29 Pd   -0.01116    0.04584   -0.10468
 30 Pd    0.01700    0.01792    0.11463
 31 Au   -0.06350    0.05959    0.04180
 32 Au    0.04410    0.02344   -0.03552
 33 Pd    0.05203    0.10263    0.00252
 34 Pd   -0.02989    0.05977   -0.05462
 35 Pd   -0.01558    0.09589   -0.04109
 36 Pd   -0.02333    0.03008    0.03542
 37 Pd   -0.01331    0.00941    0.05581
 38 Pd    0.10678    0.01497   -0.08509
 39 Pd    0.07034    0.00269    0.01968
 40 Au    0.03799    0.03810   -0.06705
 41 Pd   -0.04732   -0.01225   -0.06477
 42 Pd   -0.04878    0.02673    0.05840
 43 Pd   -0.02284    0.01676    0.06399
 44 Pd    0.01528   -0.04124    0.05226
 45 Pd    0.07856    0.01229    0.02648
 46 Pd   -0.05025    0.02489   -0.04632
 47 Au   -0.03440    0.01559   -0.03973

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.265848   -0.025670   10.062768    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099068    2.219500   10.070863    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600460    4.024019   10.825092    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803745    1.853635   10.806501    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249571    3.706500   11.553917    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442483    1.493104   11.535888    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951456    3.328781   12.465937    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.117778    1.142910   12.464616    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718195    2.942124   13.281222    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.912007    0.747641   13.279313    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374934    2.596049   14.117689    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.618794    0.363586   14.088426    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069336    2.216168   14.944124    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284575   -0.001556   14.952289    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790461    1.868000   15.759747    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581518    4.034312   15.733854    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503242    1.463449   16.556599    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280209    3.641924   16.542675    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175762    1.085928   17.421892    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977515    3.288995   17.434129    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.871415    0.767243   18.276689    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694881    2.953000   18.171502    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598127    0.377349   18.934771    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.376846    2.578928   19.020256    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890367    4.363443   10.068130    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.704540    6.580166   10.059101    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.216401    8.394258   10.655559    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.368260    6.211378   10.810447    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.872921    8.079262   11.523716    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054852    5.849666   11.540260    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547047    7.696460   12.451648    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.752744    5.515048   12.465361    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.278460    7.283691   13.285599    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494993    5.099774   13.293217    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.982088    6.943332   14.097729    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181997    4.729603   14.084276    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.683853    6.575069   14.932921    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883332    4.376865   14.919504    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.346276    6.222968   15.750709    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164438    8.450443   15.759863    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.085645    5.843517   16.539940    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.909935    8.051264   16.552889    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.813250    5.475058   17.431961    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578072    7.687340   17.435338    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.480393    5.139274   18.168929    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.240085    7.324233   18.192027    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.150804    4.762424   18.951918    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.985333    6.955917   19.037207    ( 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 11:39:02  -138.233851  -2.42
iter:   2 11:40:16  -138.177821  -2.70  -2.43
iter:   3 11:41:30  -138.068009c -3.33  -2.54
iter:   4 11:42:42  -137.832761c -3.82  -2.53
iter:   5 11:43:55  -137.819108c -4.47  -3.03
iter:   6 11:45:08  -137.815398c -4.55  -3.22
iter:   7 11:46:21  -137.813776c -4.82  -3.34
iter:   8 11:47:33  -137.813108c -5.08  -3.46
iter:   9 11:48:46  -137.813205c -5.41  -3.56
iter:  10 11:49:58  -137.815697c -5.37  -3.66
iter:  11 11:51:11  -137.812737c -5.51  -3.41
iter:  12 11:52:24  -137.812738c -6.10  -3.95
iter:  13 11:53:38  -137.812598c -6.31  -4.02c
iter:  14 11:54:51  -137.812588c -6.13  -4.09c
iter:  15 11:56:05  -137.812537c -6.58  -4.31c
iter:  16 11:57:18  -137.812509c -6.95  -4.39c
iter:  17 11:58:31  -137.812603c -7.11  -4.40c
iter:  18 11:59:45  -137.812498c -7.20  -4.29c
iter:  19 12:00:51  -137.812474c -7.18  -4.55c
iter:  20 12:01:56  -137.812491c -7.71c -4.69c

Converged after 20 iterations.

Dipole moment: (-155.430900, -0.023899, -0.082910) |e|*Ang

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

Kinetic:       -240.558395
Potential:      +36.306708
External:        +0.000000
XC:             +71.170561
Entropy (-ST):   -2.579368
Local:           -3.441681
--------------------------
Free energy:   -139.102175
Extrapolated:  -137.812491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42928    1.47787
  0   358     -0.40999    1.40009
  0   359     -0.38691    1.29896
  0   360     -0.36574    1.19978

  1   357     -0.36259    1.18464
  1   358     -0.34103    1.07882
  1   359     -0.33451    1.04632
  1   360     -0.31126    0.93025


Fermi level: -0.32523

No gap

Forces in eV/Ang:
  0 Pd    0.02019   -0.00654    0.02147
  1 Pd    0.00255   -0.02094    0.03707
  2 Pd   -0.03676    0.02929    0.01945
  3 Pd   -0.03040   -0.01736    0.00151
  4 Pd    0.01185   -0.04306   -0.01662
  5 Pd    0.03620   -0.01322   -0.02188
  6 Pd   -0.00092    0.00388    0.07087
  7 Au    0.00244    0.00336    0.03602
  8 Pd   -0.04494    0.00567   -0.01914
  9 Au   -0.03703   -0.02687   -0.04402
 10 Pd    0.00564   -0.01932   -0.06704
 11 Au   -0.03568   -0.00616   -0.04530
 12 Pd    0.02170   -0.02784    0.04308
 13 Pd    0.00883   -0.01897    0.04223
 14 Pd   -0.00884   -0.07534    0.02270
 15 Pd    0.00216   -0.00869    0.00628
 16 Pd    0.01492   -0.01466   -0.06271
 17 Pd    0.01969    0.00444   -0.03489
 18 Pd    0.00191    0.00643    0.06303
 19 Pd    0.01831   -0.01327    0.02976
 20 Au    0.00175    0.00332    0.04037
 21 Pd   -0.01320   -0.02754    0.02098
 22 Pd   -0.01805    0.02772    0.01091
 23 Au   -0.01592    0.00326    0.02215
 24 Pd    0.03255    0.00498    0.01699
 25 Pd    0.00655   -0.03213    0.00829
 26 Au   -0.02850    0.02192   -0.05288
 27 Pd    0.01083    0.03312   -0.00315
 28 Pd    0.01101   -0.00785   -0.05206
 29 Pd    0.01419    0.00344   -0.05352
 30 Pd   -0.01137    0.00135    0.06490
 31 Au   -0.01388   -0.00162    0.03116
 32 Au    0.03341    0.04960   -0.03974
 33 Pd   -0.01300    0.02745   -0.02571
 34 Pd   -0.02256    0.03146   -0.05427
 35 Pd   -0.01188    0.03908   -0.03994
 36 Pd   -0.01087    0.03137    0.06534
 37 Pd   -0.00163   -0.00262    0.06297
 38 Pd    0.06433    0.01503   -0.01256
 39 Pd    0.02589    0.00234    0.01184
 40 Au    0.01141   -0.00377   -0.04377
 41 Pd   -0.00829    0.00620   -0.04694
 42 Pd   -0.02645    0.01797    0.02735
 43 Pd    0.00713   -0.01877    0.00367
 44 Pd   -0.00200    0.00576    0.00866
 45 Pd    0.03724   -0.00385    0.00500
 46 Pd   -0.01509    0.03366   -0.00210
 47 Au   -0.02013    0.00184   -0.02425

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.269044   -0.030877   10.076957    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103396    2.217359   10.089808    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594759    4.029501   10.827734    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797820    1.851815   10.805685    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246633    3.704319   11.536189    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442475    1.494544   11.515949    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948150    3.331606   12.483749    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.113553    1.145178   12.474805    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712265    2.941640   13.278341    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.904096    0.740526   13.266838    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374386    2.594020   14.106223    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.613773    0.362454   14.075067    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073504    2.211112   14.955643    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288443   -0.005290   14.963492    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789280    1.854979   15.767273    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581127    4.031993   15.735308    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508783    1.460893   16.544264    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283752    3.639280   16.535752    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175520    1.085812   17.443408    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980242    3.286658   17.450233    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.869104    0.768363   18.298019    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694805    2.950493   18.173830    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595529    0.384971   18.924420    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.372343    2.582796   19.025972    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.901078    4.359551   10.080393    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.711728    6.569616   10.067634    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.215112    8.394291   10.624915    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.369312    6.216944   10.808600    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.872203    8.081945   11.496974    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053077    5.851660   11.514179    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544228    7.697883   12.467589    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.746693    5.519487   12.475071    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.287147    7.292833   13.274577    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493846    5.103228   13.290459    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.978364    6.949026   14.085419    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180605    4.734066   14.073979    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.683187    6.578224   14.946473    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.884524    4.374460   14.932521    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.356266    6.224308   15.749101    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170645    8.453707   15.766480    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.091063    5.843181   16.529883    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.909942    8.049958   16.543962    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.811690    5.476591   17.446579    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580194    7.683840   17.447073    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.480369    5.139386   18.168996    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.245201    7.323394   18.193574    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.142635    4.769069   18.941329    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.981549    6.956426   19.032826    ( 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 12:03:26  -138.321107  -2.37
iter:   2 12:04:17  -141.108286  -2.45  -2.40
iter:   3 12:05:18  -138.187320  -2.77  -2.05
iter:   4 12:06:30  -137.855199  -3.59  -2.52
iter:   5 12:07:43  -137.842633c -4.12  -3.04
iter:   6 12:08:56  -137.836631c -4.60  -3.15
iter:   7 12:10:08  -137.834708c -4.62  -3.31
iter:   8 12:11:21  -137.834271c -5.04  -3.46
iter:   9 12:12:34  -137.834338c -5.35  -3.55
iter:  10 12:13:46  -137.834044c -5.40  -3.59
iter:  11 12:15:00  -137.833651c -5.72  -3.73
iter:  12 12:16:12  -137.833408c -5.94  -3.93
iter:  13 12:17:25  -137.833442c -6.29  -3.94
iter:  14 12:18:38  -137.833312c -6.37  -4.09c
iter:  15 12:19:50  -137.833324c -6.42  -4.20c
iter:  16 12:21:03  -137.833397c -6.76  -4.35c
iter:  17 12:22:16  -137.833335c -6.97  -4.30c
iter:  18 12:23:28  -137.833300c -7.19  -4.50c
iter:  19 12:24:41  -137.833355c -7.28  -4.55c
iter:  20 12:25:54  -137.833322c -7.46c -4.63c

Converged after 20 iterations.

Dipole moment: (-155.181129, 0.323197, -0.078207) |e|*Ang

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

Kinetic:       -241.767763
Potential:      +37.244416
External:        +0.000000
XC:             +71.418227
Entropy (-ST):   -2.572123
Local:           -3.442142
--------------------------
Free energy:   -139.119384
Extrapolated:  -137.833322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43650    1.47608
  0   358     -0.41559    1.39130
  0   359     -0.39352    1.29406
  0   360     -0.37237    1.19470

  1   357     -0.36920    1.17942
  1   358     -0.34648    1.06769
  1   359     -0.33943    1.03252
  1   360     -0.31856    0.92833


Fermi level: -0.33292

No gap

Forces in eV/Ang:
  0 Pd   -0.00570    0.00263   -0.01390
  1 Pd   -0.00965    0.00144   -0.01410
  2 Pd    0.00053   -0.00599    0.02567
  3 Pd    0.00796   -0.01390    0.00100
  4 Pd    0.01300   -0.01240    0.02224
  5 Pd    0.01571   -0.01292    0.01971
  6 Pd    0.00664    0.00787    0.01762
  7 Au    0.00474   -0.00761    0.01782
  8 Pd   -0.03023   -0.01057    0.00967
  9 Au    0.01032    0.02765   -0.00615
 10 Pd   -0.01333    0.01448   -0.03149
 11 Au   -0.02775    0.02262   -0.02455
 12 Pd   -0.00132   -0.00243    0.02781
 13 Pd    0.00287   -0.00846    0.02342
 14 Pd    0.00542   -0.02875   -0.01476
 15 Pd    0.00919   -0.00347   -0.00557
 16 Pd    0.00569   -0.00049   -0.01213
 17 Pd    0.00249    0.00361   -0.01381
 18 Pd   -0.00308    0.00443    0.02508
 19 Pd    0.00150    0.00166    0.00191
 20 Au   -0.00405   -0.00064    0.00345
 21 Pd   -0.00159   -0.00940    0.00519
 22 Pd   -0.00563    0.00300    0.01888
 23 Au   -0.01015    0.00246   -0.02033
 24 Pd   -0.01188    0.00682   -0.00733
 25 Pd   -0.00875    0.01248   -0.00090
 26 Au    0.00484    0.00101   -0.00848
 27 Pd    0.01366   -0.00437    0.00500
 28 Pd    0.01779   -0.02325   -0.01295
 29 Pd    0.02283   -0.00988   -0.00849
 30 Pd    0.00184   -0.01846    0.00777
 31 Au   -0.00376    0.00176    0.03834
 32 Au   -0.02861   -0.00461   -0.01172
 33 Pd   -0.00062    0.03006   -0.00145
 34 Pd   -0.00241   -0.00192   -0.02566
 35 Pd   -0.01641    0.02145   -0.02709
 36 Pd   -0.00240    0.00137    0.03540
 37 Pd    0.00622   -0.00219    0.03796
 38 Pd    0.02883    0.00592   -0.02565
 39 Pd   -0.00193   -0.01137    0.00052
 40 Au    0.00067   -0.01357   -0.01577
 41 Pd    0.00125    0.01425   -0.00303
 42 Pd   -0.01262    0.00273    0.00629
 43 Pd    0.00529   -0.00109   -0.01402
 44 Pd   -0.00738   -0.00311   -0.00766
 45 Pd    0.01420    0.00626   -0.00483
 46 Pd    0.00691    0.00887    0.01449
 47 Au   -0.00507    0.00942   -0.02079

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    27.514    27.514   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    111.901   111.901   1.3% ||
Hamiltonian:                                17.729     0.089   0.0% |
 Atomic:                                     3.773     2.890   0.0% |
  XC Correction:                             0.883     0.883   0.0% |
 Calculate atomic Hamiltonians:              9.665     9.665   0.1% |
 Communicate:                                0.026     0.026   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 4.121     4.121   0.0% |
LCAO initialization:                       112.225     0.313   0.0% |
 LCAO eigensolver:                           6.349     0.003   0.0% |
  Calculate projections:                     0.045     0.045   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.147     0.147   0.0% |
  Orbital Layouts:                           0.427     0.427   0.0% |
  Potential matrix:                          5.642     5.642   0.1% |
  Sum over cells:                            0.050     0.050   0.0% |
 LCAO to grid:                             104.259   104.259   1.2% |
 Set positions (LCAO WFS):                   1.303     0.273   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.735     0.735   0.0% |
  ST tci:                                    0.235     0.235   0.0% |
  mktci:                                     0.058     0.058   0.0% |
PWDescriptor:                                0.643     0.643   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                8568.703   206.887   2.3% ||
 Davidson:                                7252.840  1240.875  14.0% |-----|
  Apply H:                                 823.315   808.473   9.1% |---|
   HMM T:                                   14.841    14.841   0.2% |
  Subspace diag:                          1311.434     0.034   0.0% |
   calc_h_matrix:                         1018.075   199.402   2.2% ||
    Apply H:                               818.673   801.461   9.0% |---|
     HMM T:                                 17.212    17.212   0.2% |
   diagonalize:                             22.311    22.311   0.3% |
   rotate_psi:                             271.015   271.015   3.1% ||
  calc. matrices:                         2778.495  1154.588  13.0% |----|
   Apply H:                               1623.907  1594.360  18.0% |------|
    HMM T:                                  29.547    29.547   0.3% |
  diagonalize:                             630.976   630.976   7.1% |--|
  rotate_psi:                              467.745   467.745   5.3% |-|
 Density:                                  719.396     0.007   0.0% |
  Atomic density matrices:                   1.423     1.423   0.0% |
  Mix:                                     278.455   278.455   3.1% ||
  Multipole moments:                         0.101     0.101   0.0% |
  Pseudo density:                          439.411   439.405   5.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              367.815     2.080   0.0% |
  Atomic:                                   40.142    19.341   0.2% |
   XC Correction:                           20.800    20.800   0.2% |
  Calculate atomic Hamiltonians:           226.443   226.443   2.6% ||
  Communicate:                               0.290     0.290   0.0% |
  Poisson:                                   1.204     1.204   0.0% |
  XC 3D grid:                               97.656    97.656   1.1% |
 Orthonormalize:                            21.765     0.003   0.0% |
  calc_s_matrix:                             3.948     3.948   0.0% |
  inverse-cholesky:                          0.408     0.408   0.0% |
  projections:                              11.847    11.847   0.1% |
  rotate_psi_s:                              5.560     5.560   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      37.999    37.999   0.4% |
-------------------------------------------------------------------
Total:                                              8876.746 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 12:26:18 2023
