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

User:   lacmarco@node437.cluster
Date:   Wed Mar 22 18:16:15 2023
Arch:   x86_64
Pid:    35003
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: -10243855.690308

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: 222.68 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                                        Pd        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                APd            PPd                
          Au             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Au             Au             Pd          
                PAu    Pd       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 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 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 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 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 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 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 18:20:15  -174.057659
iter:   2 18:21:47  -162.410046  -1.29  -1.20
iter:   3 18:23:19  -156.357484  -1.58  -1.27
iter:   4 18:24:51  -183.793336  -0.69  -1.31
iter:   5 18:26:23  -143.364397  -1.05  -1.33
iter:   6 18:27:59  -139.329258  -1.81  -1.76
iter:   7 18:29:34  -138.532080  -2.22  -1.78
iter:   8 18:31:11  -135.179753  -2.07  -1.85
iter:   9 18:32:47  -134.688804  -2.40  -1.97
iter:  10 18:34:22  -134.897112  -2.65  -2.06
iter:  11 18:35:57  -134.486310  -3.06  -2.10
iter:  12 18:37:32  -134.482463  -3.34  -2.20
iter:  13 18:39:07  -134.499014c -3.07  -2.25
iter:  14 18:40:43  -134.278424c -3.16  -2.36
iter:  15 18:42:18  -134.206390c -3.61  -2.48
iter:  16 18:43:54  -134.182456c -3.76  -2.66
iter:  17 18:45:29  -134.183734c -4.13  -2.75
iter:  18 18:47:05  -134.143555c -3.98  -2.79
iter:  19 18:48:40  -134.140065c -4.10  -3.09
iter:  20 18:50:16  -134.139645c -4.81  -3.26
iter:  21 18:51:51  -134.139036c -5.14  -3.32
iter:  22 18:53:26  -134.138918c -5.12  -3.40
iter:  23 18:55:00  -134.139362c -5.75  -3.49
iter:  24 18:56:35  -134.138613c -5.92  -3.49
iter:  25 18:58:11  -134.138291c -5.74  -3.67
iter:  26 18:59:47  -134.138342c -6.58  -3.91
iter:  27 19:01:22  -134.138345c -6.12  -3.95
iter:  28 19:02:57  -134.138534c -6.39  -4.05c
iter:  29 19:04:33  -134.138528c -6.95  -4.19c
iter:  30 19:06:08  -134.138591c -7.01  -4.18c
iter:  31 19:07:43  -134.138536c -7.06  -4.13c
iter:  32 19:09:19  -134.138532c -7.25  -4.40c
iter:  33 19:10:54  -134.138492c -7.53c -4.48c

Converged after 33 iterations.

Dipole moment: (-158.509410, -1.728915, -0.028267) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -225.728128
Potential:      +28.549962
External:        +0.000000
XC:             +67.694978
Entropy (-ST):   -2.584833
Local:           -3.362888
--------------------------
Free energy:   -135.430909
Extrapolated:  -134.138492

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45650    1.51655
  0   350     -0.43948    1.45146
  0   351     -0.42387    1.38720
  0   352     -0.39855    1.27464

  1   349     -0.39034    1.23627
  1   350     -0.37221    1.14908
  1   351     -0.36287    1.10310
  1   352     -0.35005    1.03937


Fermi level: -0.34217

No gap

Forces in eV/Ang:
  0 Pd    0.12322   -0.08342    0.31025
  1 Pd    0.17977   -0.13052    0.34593
  2 Pd   -0.31401    0.10397   -0.01569
  3 Pd   -0.13442    0.09848   -0.04342
  4 Au    0.16920    0.03979   -0.60560
  5 Au   -0.15557   -0.14080   -0.63057
  6 Pd    0.08777    0.26278   -0.25404
  7 Pd   -0.05176   -0.11999   -0.13852
  8 Pd    0.03427    0.19135   -0.18974
  9 Au    0.07750   -0.25844   -0.36530
 10 Pd   -0.04681   -0.08573    0.16897
 11 Pd    0.21261   -0.20888    0.20479
 12 Au   -0.30420    0.28023   -0.15305
 13 Pd   -0.19920   -0.21909   -0.27241
 14 Au    0.15841   -0.09262    0.26897
 15 Au    0.12265    0.24229   -0.00398
 16 Pd    0.04666   -0.27210    0.00098
 17 Pd    0.17802    0.34590    0.18977
 18 Au    0.00055    0.07217    0.67795
 19 Pd    0.12773    0.23567    0.25278
 20 Pd    0.21266   -0.04673    0.09333
 21 Pd   -0.12825    0.03614    0.09936
 22 Pd   -0.18378   -0.08513   -0.39633
 23 Au   -0.20477    0.04521   -0.01142
 24 Pd    0.12401   -0.03203    0.48298
 25 Pd   -0.04230   -0.08330    0.44139
 26 Pd   -0.01481    0.07221   -0.00391
 27 Au    0.02658    0.12308   -0.44788
 28 Pd   -0.03789   -0.19285   -0.30448
 29 Pd    0.22322    0.09750   -0.19423
 30 Pd   -0.13476   -0.00692    0.08769
 31 Pd   -0.11281    0.02645   -0.05007
 32 Pd   -0.00582   -0.08266    0.20440
 33 Pd   -0.08261    0.06029    0.14726
 34 Pd    0.09219   -0.17689    0.04970
 35 Pd    0.03382    0.22013    0.24339
 36 Pd   -0.09520    0.18238   -0.15912
 37 Pd   -0.12982    0.35083   -0.16446
 38 Pd    0.05573    0.00357   -0.13136
 39 Pd    0.03125   -0.34578   -0.05901
 40 Pd    0.11831   -0.17302    0.15701
 41 Pd    0.12423   -0.24348    0.16010
 42 Pd   -0.13697    0.07860    0.29592
 43 Pd   -0.19561   -0.16445    0.16757
 44 Pd   -0.00081    0.09718   -0.12614
 45 Au    0.02438   -0.27747    0.28525
 46 Pd    0.12885    0.25387   -0.60988

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293208   -0.008342   10.031025    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094049    2.185593   10.034593    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.556706    4.041246   10.817818    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779479    1.842053   10.815044    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.297805    3.668388   11.578213    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.470143    1.451684   11.575716    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.982442    3.324246   12.432756    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173303    1.087323   12.444308    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693940    2.950662   13.258572    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903077    0.707038   13.241017    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378612    2.556513   14.113830    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609368    0.345553   14.117412    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.045652    2.226668   14.901014    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260966   -0.021909   14.889078    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.808761    1.822942   15.762603    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.600372    4.055079   15.735308    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490366    1.438553   16.555191    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298688    3.698998   16.574070    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178534    1.106540   17.442275    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986438    3.321535   17.399758    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916593    0.728208   18.203199    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677689    2.935141   18.203803    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569728    0.357928   18.973620    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.362816    2.569606   19.012111    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883660    4.394087   10.048298    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662214    6.587605   10.044139    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176998    8.435360   10.818996    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.385951    6.241802   10.774599    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867469    8.042413   11.608326    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.098394    5.872803   11.619350    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550562    7.694566   12.466929    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757571    5.499258   12.453153    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280304    7.320551   13.297986    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.477439    5.136200   13.292272    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.982885    6.944687   14.101903    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181861    4.785744   14.121272    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.656925    6.614173   14.900408    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858276    4.432373   14.899873    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388866    6.229851   15.722570    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181604    8.393562   15.729806    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087903    5.845751   16.570794    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883681    8.037350   16.571103    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.755154    5.504472   17.404072    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.544476    7.678812   17.391236    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485619    5.139890   18.181252    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.283324    7.301070   18.222391    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.986550    6.987763   18.952265    ( 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 19:13:16  -141.321245  -1.36
iter:   2 19:14:53  -149.559098  -1.50  -1.85
iter:   3 19:16:31  -138.803899  -1.83  -1.70
iter:   4 19:18:08  -135.127352  -2.55  -1.97
iter:   5 19:19:46  -134.851459  -2.79  -2.36
iter:   6 19:21:24  -134.598019  -3.41  -2.40
iter:   7 19:23:04  -134.545504c -3.51  -2.64
iter:   8 19:24:43  -134.523226c -3.65  -2.75
iter:   9 19:26:24  -134.543971c -3.92  -2.89
iter:  10 19:28:03  -134.519536c -4.44  -2.85
iter:  11 19:29:44  -134.513085c -4.84  -3.00
iter:  12 19:31:24  -134.513311c -4.65  -3.10
iter:  13 19:33:03  -134.510014c -4.65  -3.17
iter:  14 19:34:44  -134.510531c -5.22  -3.36
iter:  15 19:36:24  -134.510902c -5.39  -3.42
iter:  16 19:38:04  -134.512052c -5.41  -3.46
iter:  17 19:39:45  -134.509510c -5.42  -3.39
iter:  18 19:41:25  -134.509196c -5.71  -3.66
iter:  19 19:43:06  -134.508780c -5.87  -3.79
iter:  20 19:44:47  -134.508829c -6.24  -3.91
iter:  21 19:46:26  -134.508813c -6.45  -3.99
iter:  22 19:48:07  -134.509038c -6.37  -4.01c
iter:  23 19:49:47  -134.508736c -6.49  -3.88
iter:  24 19:51:27  -134.508778c -6.89  -4.18c
iter:  25 19:53:07  -134.508716c -7.17  -4.20c
iter:  26 19:54:46  -134.508758c -7.28  -4.29c
iter:  27 19:56:26  -134.508746c -7.26  -4.37c
iter:  28 19:58:07  -134.508802c -7.26  -4.46c
iter:  29 19:59:47  -134.508771c -7.47c -4.31c

Converged after 29 iterations.

Dipole moment: (-158.571855, -1.722665, -0.029688) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -231.426064
Potential:      +33.202725
External:        +0.000000
XC:             +68.336784
Entropy (-ST):   -2.576170
Local:           -3.334131
--------------------------
Free energy:   -135.796856
Extrapolated:  -134.508771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46031    1.49935
  0   350     -0.44301    1.43166
  0   351     -0.43187    1.38528
  0   352     -0.39681    1.22692

  1   349     -0.39962    1.24021
  1   350     -0.37918    1.14182
  1   351     -0.37069    1.09998
  1   352     -0.34961    0.99491


Fermi level: -0.35062

No gap

Forces in eV/Ang:
  0 Pd    0.07469   -0.06472    0.12361
  1 Pd    0.13880   -0.12366    0.11969
  2 Pd   -0.01209    0.06152    0.02255
  3 Pd   -0.01426   -0.00916   -0.07375
  4 Au   -0.08978    0.09754   -0.22309
  5 Au   -0.12322    0.02332   -0.28880
  6 Pd   -0.04477    0.05751    0.08995
  7 Pd   -0.08738    0.02983    0.04401
  8 Pd    0.01923   -0.04612    0.02682
  9 Au    0.09475    0.03200    0.09540
 10 Pd   -0.08533   -0.00623   -0.12426
 11 Pd   -0.07331    0.02382   -0.05645
 12 Au    0.07257   -0.08170    0.04469
 13 Pd    0.08607   -0.02568    0.06304
 14 Au   -0.10798    0.01047   -0.13547
 15 Au   -0.08550    0.02523    0.05452
 16 Pd    0.15737   -0.03740    0.00527
 17 Pd    0.09569    0.08378    0.21295
 18 Au    0.13138   -0.04185    0.23554
 19 Pd    0.08162    0.04204    0.09427
 20 Pd   -0.03241   -0.00793    0.01149
 21 Pd   -0.03242    0.10364    0.05583
 22 Pd   -0.05684    0.00028   -0.17802
 23 Au   -0.22798    0.07701   -0.01056
 24 Pd    0.05048    0.01368    0.16169
 25 Pd   -0.02830   -0.02071    0.23587
 26 Pd    0.00988   -0.06918   -0.06720
 27 Au    0.08855   -0.03324   -0.13519
 28 Pd   -0.02630   -0.04962   -0.19413
 29 Pd   -0.03347    0.12560   -0.11705
 30 Pd   -0.04560   -0.03816   -0.01229
 31 Pd   -0.01019    0.08496    0.10984
 32 Pd   -0.02100   -0.10419   -0.07149
 33 Pd    0.07829    0.01027   -0.14639
 34 Pd    0.02703    0.02413   -0.02098
 35 Pd   -0.07277    0.08149   -0.08154
 36 Pd   -0.03636   -0.02670    0.00416
 37 Pd    0.06605   -0.00069    0.00568
 38 Pd    0.00271    0.09461    0.04837
 39 Pd   -0.03882    0.02335    0.04731
 40 Pd    0.02554   -0.07428    0.12419
 41 Pd    0.01496   -0.12918   -0.13228
 42 Pd    0.03863   -0.07042    0.15044
 43 Pd    0.03693   -0.11684    0.08248
 44 Pd   -0.03852    0.04417   -0.03489
 45 Au   -0.03123   -0.11400    0.10548
 46 Pd    0.06405    0.11633   -0.27260

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305706   -0.018601   10.054304    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116073    2.166695   10.058246    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.547503    4.051601   10.820300    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.774385    1.843294   10.804614    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.290530    3.681751   11.535083    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.450689    1.451209   11.523628    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.978897    3.337969   12.437982    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160937    1.088183   12.446517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697220    2.949475   13.257347    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.917007    0.704793   13.244218    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366628    2.553628   14.102168    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605244    0.343479   14.115240    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.047446    2.223130   14.902956    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267038   -0.030522   14.890436    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.798911    1.822011   15.751958    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.592503    4.064200   15.742138    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511499    1.427157   16.555884    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315192    3.718088   16.605760    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.195240    1.102985   17.488753    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999927    3.332631   17.417907    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917667    0.726060   18.206938    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670439    2.949191   18.213322    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558019    0.355886   18.941326    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.328850    2.580494   19.010491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893101    4.395043   10.080633    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657586    6.582939   10.084884    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177892    8.428334   10.810362    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.397850    6.240584   10.746486    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863202    8.031400   11.576227    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.099592    5.891141   11.599737    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541478    7.689548   12.467509    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753521    5.510698   12.465886    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.277494    7.305295   13.293894    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485370    5.138977   13.277268    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.988570    6.943434   14.100451    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173442    4.801472   14.116854    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.649981    6.615234   14.897052    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863498    4.440852   14.896579    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390571    6.241959   15.725508    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177435    8.388086   15.734376    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.094037    5.832090   16.590407    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888615    8.014992   16.558206    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.756717    5.497445   17.430410    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.544391    7.659953   17.405807    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.480706    5.147874   18.173739    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.279951    7.279811   18.242756    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.997834    7.008741   18.902740    ( 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 20:02:15  -136.839516  -1.78
iter:   2 20:03:55  -135.725609  -2.10  -2.09
iter:   3 20:05:35  -135.962427  -2.68  -2.29
iter:   4 20:07:16  -134.888390  -3.07  -2.16
iter:   5 20:08:57  -134.670775  -3.75  -2.49
iter:   6 20:10:37  -134.650516c -3.85  -2.83
iter:   7 20:12:17  -134.639885c -4.34  -2.91
iter:   8 20:13:58  -134.634539c -4.11  -3.01
iter:   9 20:15:38  -134.633482c -4.62  -3.19
iter:  10 20:17:18  -134.649098c -4.75  -3.29
iter:  11 20:18:58  -134.632998c -4.96  -3.08
iter:  12 20:20:38  -134.631730c -5.10  -3.40
iter:  13 20:22:19  -134.631629c -5.33  -3.54
iter:  14 20:23:59  -134.631330c -5.75  -3.64
iter:  15 20:25:39  -134.631072c -5.89  -3.76
iter:  16 20:27:19  -134.631375c -5.79  -3.90
iter:  17 20:29:00  -134.631048c -6.15  -3.83
iter:  18 20:30:40  -134.630809c -6.38  -3.91
iter:  19 20:32:21  -134.630809c -6.80  -4.18c
iter:  20 20:34:01  -134.630786c -6.85  -4.21c
iter:  21 20:35:41  -134.630800c -6.85  -4.31c
iter:  22 20:37:22  -134.630819c -7.15  -4.42c
iter:  23 20:39:02  -134.630808c -7.46c -4.45c

Converged after 23 iterations.

Dipole moment: (-157.935325, -1.680079, -0.029917) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -232.638874
Potential:      +34.040896
External:        +0.000000
XC:             +68.603623
Entropy (-ST):   -2.558401
Local:           -3.357253
--------------------------
Free energy:   -135.910009
Extrapolated:  -134.630808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46698    1.48441
  0   350     -0.45169    1.42376
  0   351     -0.44163    1.38163
  0   352     -0.40385    1.20990

  1   349     -0.40919    1.23529
  1   350     -0.38802    1.13317
  1   351     -0.37845    1.08587
  1   352     -0.35347    0.96121


Fermi level: -0.36123

No gap

Forces in eV/Ang:
  0 Pd    0.03128   -0.03699    0.01296
  1 Pd    0.05774   -0.06762    0.04236
  2 Pd    0.05069    0.01137    0.01643
  3 Pd    0.00985   -0.04459   -0.01536
  4 Au   -0.02783   -0.02235   -0.09211
  5 Au   -0.03708    0.02494   -0.12267
  6 Pd   -0.10483   -0.00884    0.16612
  7 Pd   -0.04735    0.06660    0.10454
  8 Pd    0.01445   -0.03103    0.00025
  9 Au   -0.04861   -0.00178   -0.02268
 10 Pd    0.00819    0.03785   -0.09374
 11 Pd   -0.00518    0.04745   -0.11508
 12 Au   -0.04462   -0.00372    0.11011
 13 Pd    0.05972    0.04648    0.09284
 14 Au    0.01592    0.01674    0.02640
 15 Au    0.02614   -0.06369   -0.01410
 16 Pd    0.08170    0.04983   -0.06967
 17 Pd    0.04027   -0.06802    0.05571
 18 Au    0.04059    0.00362    0.10399
 19 Pd    0.03458   -0.05817    0.02269
 20 Pd   -0.04453    0.04617   -0.05662
 21 Pd   -0.04663    0.01357   -0.03148
 22 Pd   -0.00033    0.04547   -0.08174
 23 Au   -0.13105    0.04026    0.00849
 24 Pd   -0.00443    0.02560    0.02558
 25 Pd    0.01239   -0.00011    0.02766
 26 Pd    0.05084   -0.03250    0.00873
 27 Au    0.04278   -0.04030   -0.08790
 28 Pd   -0.06101    0.07751   -0.09588
 29 Pd   -0.05153    0.03653   -0.06445
 30 Pd    0.01360    0.05093    0.03936
 31 Pd   -0.00620    0.01050    0.16546
 32 Pd    0.01071    0.04732   -0.11216
 33 Pd    0.03237   -0.02322   -0.06942
 34 Pd   -0.06827    0.04901   -0.03384
 35 Pd   -0.02376   -0.08374   -0.05223
 36 Pd    0.06304   -0.05310    0.05016
 37 Pd   -0.00231   -0.06758    0.06954
 38 Pd   -0.02073   -0.00182    0.03487
 39 Pd   -0.01803    0.03562    0.07238
 40 Pd   -0.02460   -0.03389   -0.02645
 41 Pd    0.01586    0.04873   -0.25583
 42 Pd    0.07868   -0.07198    0.07304
 43 Pd    0.05575   -0.01316    0.02755
 44 Pd   -0.04165   -0.00261    0.03950
 45 Au   -0.00348   -0.02943    0.05060
 46 Pd    0.01473    0.03043    0.00085

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315494   -0.027969   10.067308    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.133246    2.149776   10.075779    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.547745    4.057755   10.823169    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772498    1.838777   10.798589    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.286296    3.683577   11.501384    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.437448    1.452821   11.482535    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964495    3.344314   12.459353    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149831    1.096136   12.459856    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700658    2.947068   13.254794    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.915885    0.700838   13.237989    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363252    2.556834   14.087531    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605628    0.346841   14.101243    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.038474    2.224682   14.916797    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274863   -0.029566   14.900365    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.799649    1.822913   15.755131    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.594873    4.061340   15.742428    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.530104    1.427042   16.546656    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.328152    3.719118   16.625958    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.206269    1.103136   17.526004    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010541    3.331095   17.429880    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914417    0.731087   18.201551    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.660238    2.956081   18.213325    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552000    0.360412   18.915015    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.297491    2.590073   19.010979    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.897038    4.398468   10.100325    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657257    6.580429   10.107150    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184924    8.422432   10.808658    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.407890    6.236123   10.720123    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853070    8.036083   11.549115    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.095553    5.903272   11.582279    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538782    7.694735   12.474057    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750046    5.516200   12.491990    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.277957    7.305746   13.279657    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491432    5.137430   13.264585    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.982228    6.947646   14.095947    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167827    4.797810   14.111101    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655163    6.610467   14.900931    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863413    4.438499   14.903050    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388958    6.245744   15.729704    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173970    8.387142   15.745038    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.094077    5.820991   16.595083    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893825    8.011444   16.521033    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766348    5.486252   17.452421    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.549688    7.650056   17.416281    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473417    5.151270   18.175178    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.278647    7.265613   18.259627    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.005038    7.022711   18.879516    ( 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 20:41:27  -135.262331  -2.12
iter:   2 20:43:06  -137.381205  -2.43  -2.36
iter:   3 20:44:45  -135.303030  -2.70  -2.08
iter:   4 20:46:25  -134.709208  -3.44  -2.40
iter:   5 20:48:03  -134.705582  -3.91  -2.97
iter:   6 20:49:42  -134.695883c -4.35  -2.98
iter:   7 20:51:20  -134.690830c -4.52  -3.11
iter:   8 20:52:57  -134.689379c -4.69  -3.27
iter:   9 20:54:34  -134.689094c -5.04  -3.41
iter:  10 20:56:12  -134.689168c -5.20  -3.50
iter:  11 20:57:50  -134.688119c -5.50  -3.54
iter:  12 20:59:28  -134.688076c -5.51  -3.70
iter:  13 21:01:07  -134.688015c -5.97  -3.79
iter:  14 21:02:45  -134.687854c -6.07  -3.90
iter:  15 21:04:23  -134.687758c -6.09  -4.02c
iter:  16 21:06:02  -134.687808c -6.46  -4.15c
iter:  17 21:07:40  -134.687707c -6.70  -4.13c
iter:  18 21:09:18  -134.687693c -7.03  -4.24c
iter:  19 21:10:56  -134.687710c -7.05  -4.31c
iter:  20 21:12:34  -134.687693c -7.10  -4.36c
iter:  21 21:14:12  -134.687700c -7.31  -4.50c
iter:  22 21:15:50  -134.687723c -7.55c -4.63c

Converged after 22 iterations.

Dipole moment: (-157.681850, -1.234656, -0.031968) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.043778
Potential:      +35.112035
External:        +0.000000
XC:             +68.858227
Entropy (-ST):   -2.542988
Local:           -3.342713
--------------------------
Free energy:   -135.959216
Extrapolated:  -134.687723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47481    1.47795
  0   350     -0.45968    1.41752
  0   351     -0.45062    1.37942
  0   352     -0.41260    1.20630

  1   349     -0.41451    1.21539
  1   350     -0.39792    1.13503
  1   351     -0.38583    1.07527
  1   352     -0.35867    0.93970


Fermi level: -0.37074

No gap

Forces in eV/Ang:
  0 Pd    0.02202   -0.00395   -0.00954
  1 Pd    0.00079   -0.01749    0.01979
  2 Pd    0.02765   -0.00878    0.00408
  3 Pd    0.00363    0.01683    0.01815
  4 Au    0.01662   -0.06245   -0.01551
  5 Au    0.04774    0.00968   -0.01794
  6 Pd   -0.04990   -0.03360    0.07891
  7 Pd   -0.02691    0.05027    0.05670
  8 Pd   -0.02987   -0.03064   -0.00014
  9 Au   -0.08069    0.06555    0.04735
 10 Pd    0.02498    0.03498   -0.05736
 11 Pd    0.02904    0.05064   -0.10861
 12 Au   -0.01271   -0.03396    0.12387
 13 Pd    0.01779    0.04003    0.06577
 14 Au    0.03711   -0.00930   -0.04104
 15 Au    0.08029   -0.06654   -0.04137
 16 Pd    0.03967    0.05488   -0.07190
 17 Pd   -0.03612   -0.08255   -0.00492
 18 Au   -0.06046    0.00796    0.05089
 19 Pd   -0.03091   -0.04602    0.00912
 20 Pd   -0.00455    0.00297   -0.03088
 21 Pd   -0.01543   -0.03725   -0.02211
 22 Pd    0.00707    0.03993   -0.06537
 23 Au   -0.03841    0.00489    0.02056
 24 Pd   -0.02297   -0.00062    0.03518
 25 Pd    0.02925   -0.00023   -0.02267
 26 Pd   -0.00244   -0.00519   -0.01232
 27 Au   -0.00299   -0.03083   -0.03737
 28 Pd    0.00278    0.05415   -0.00293
 29 Pd   -0.01365   -0.05574    0.00730
 30 Pd    0.03734    0.05168    0.02968
 31 Pd   -0.01976   -0.01005    0.06222
 32 Pd   -0.02558    0.04525   -0.02497
 33 Pd    0.01943    0.00620   -0.00942
 34 Pd   -0.07424   -0.00178   -0.04078
 35 Pd   -0.03328   -0.04734   -0.01806
 36 Pd    0.07091   -0.02752    0.05020
 37 Pd   -0.01590   -0.04890    0.10214
 38 Pd    0.02951   -0.05895   -0.01593
 39 Pd   -0.01252    0.02492    0.02699
 40 Pd   -0.00821    0.02495   -0.06545
 41 Pd    0.02272    0.05140   -0.08899
 42 Pd    0.01234    0.02520   -0.01650
 43 Pd    0.01499    0.07041   -0.00880
 44 Pd   -0.00937   -0.03536    0.06037
 45 Au    0.02378    0.01241    0.01110
 46 Pd    0.00611    0.01397    0.03301

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.322864   -0.032417   10.072969    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.140977    2.140335   10.086735    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.549762    4.059683   10.824753    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.771580    1.840230   10.798086    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.286898    3.677315   11.483793    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.437706    1.454202   11.461507    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953673    3.343677   12.475804    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141618    1.104906   12.471047    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697990    2.942537   13.253547    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906520    0.707862   13.242385    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364177    2.561889   14.074810    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609613    0.353899   14.082981    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.033955    2.220645   14.937168    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279666   -0.025408   14.911497    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.804003    1.821579   15.749664    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.605683    4.053195   15.737724    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.543095    1.432478   16.534553    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.329082    3.711272   16.634923    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.203034    1.103972   17.549898    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011080    3.326312   17.437047    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913526    0.732454   18.196597    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.654288    2.954651   18.211708    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549540    0.366592   18.894387    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.279390    2.594700   19.013674    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.896385    4.399338   10.115297    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660479    6.578984   10.115902    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186529    8.419460   10.805466    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.411656    6.230875   10.703685    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850166    8.042901   11.536965    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.093256    5.901375   11.575835    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541732    7.702483   12.480070    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745710    5.517752   12.508783    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274251    7.309952   13.272441    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496468    5.138332   13.258425    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971376    6.947987   14.089152    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160866    4.792822   14.107106    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665095    6.605993   14.908014    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861600    4.433032   14.917861    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392864    6.240243   15.728733    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170911    8.388867   15.751951    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093980    5.819398   16.590185    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899154    8.014214   16.497900    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770467    5.486017   17.459862    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.552693    7.654326   17.420001    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469615    5.148558   18.182557    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.281166    7.260344   18.268696    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.009430    7.031413   18.870477    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:18:14  -134.938935  -2.43
iter:   2 21:19:54  -135.764921  -2.89  -2.57
iter:   3 21:21:33  -134.962157  -3.14  -2.25
iter:   4 21:23:13  -134.723951  -4.00  -2.56
iter:   5 21:24:52  -134.722179c -4.38  -3.14
iter:   6 21:26:31  -134.717984c -4.78  -3.18
iter:   7 21:28:11  -134.716457c -4.70  -3.28
iter:   8 21:29:51  -134.715971c -4.98  -3.45
iter:   9 21:31:30  -134.715969c -5.30  -3.60
iter:  10 21:33:09  -134.718161c -5.49  -3.68
iter:  11 21:34:49  -134.715252c -5.46  -3.45
iter:  12 21:36:28  -134.715225c -6.00  -3.91
iter:  13 21:38:08  -134.715112c -6.19  -4.00c
iter:  14 21:39:48  -134.714973c -6.30  -4.13c
iter:  15 21:41:28  -134.714990c -6.66  -4.28c
iter:  16 21:43:08  -134.714963c -6.81  -4.36c
iter:  17 21:44:47  -134.714960c -7.16  -4.40c
iter:  18 21:46:27  -134.714975c -7.27  -4.33c
iter:  19 21:48:08  -134.714966c -7.46c -4.56c

Converged after 19 iterations.

Dipole moment: (-157.731218, -0.785766, -0.030869) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.623739
Potential:      +35.543347
External:        +0.000000
XC:             +68.958372
Entropy (-ST):   -2.535473
Local:           -3.325208
--------------------------
Free energy:   -135.982703
Extrapolated:  -134.714966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48152    1.47791
  0   350     -0.46584    1.41520
  0   351     -0.45695    1.37777
  0   352     -0.42014    1.21021

  1   349     -0.41969    1.20805
  1   350     -0.40484    1.13603
  1   351     -0.39186    1.07185
  1   352     -0.36345    0.93007


Fermi level: -0.37746

No gap

Forces in eV/Ang:
  0 Pd    0.01483    0.00344   -0.02248
  1 Pd   -0.01788    0.00765   -0.01439
  2 Pd    0.00107   -0.00678    0.00026
  3 Pd    0.00749    0.02227    0.03354
  4 Au    0.01319   -0.02140   -0.00128
  5 Au    0.04394    0.00448    0.00466
  6 Pd   -0.00723   -0.02131    0.03850
  7 Pd    0.00781    0.00321    0.01632
  8 Pd   -0.01966    0.01412   -0.02258
  9 Au   -0.05980    0.01746    0.00630
 10 Pd    0.02569    0.01890   -0.04100
 11 Pd    0.02000    0.00207   -0.06338
 12 Au   -0.01082   -0.01077    0.08149
 13 Pd   -0.00468   -0.00176    0.02163
 14 Au    0.04393   -0.01045   -0.00836
 15 Au    0.03628   -0.02054   -0.00957
 16 Pd   -0.01222    0.03303   -0.04815
 17 Pd   -0.03459   -0.02362   -0.01094
 18 Au   -0.05760   -0.01107    0.04602
 19 Pd   -0.03817   -0.00987    0.01641
 20 Pd   -0.00267   -0.00922   -0.02306
 21 Pd   -0.01775   -0.02047   -0.04216
 22 Pd    0.00753    0.01967   -0.03582
 23 Au    0.00779   -0.01387    0.04197
 24 Pd   -0.01611   -0.00950    0.02457
 25 Pd    0.01784    0.00153   -0.01599
 26 Pd   -0.00504   -0.00571    0.01574
 27 Au   -0.00445   -0.02589   -0.00238
 28 Pd    0.00769    0.01614    0.03829
 29 Pd   -0.00999   -0.04433    0.02243
 30 Pd    0.03118    0.00294    0.00085
 31 Pd    0.00291   -0.00916    0.00767
 32 Pd   -0.02651    0.03021   -0.00269
 33 Pd   -0.01046    0.01560   -0.02164
 34 Pd   -0.02220   -0.00241   -0.02591
 35 Pd   -0.00505   -0.03158    0.00270
 36 Pd    0.02289    0.00159    0.00899
 37 Pd   -0.00231   -0.00894    0.05580
 38 Pd    0.03269   -0.03417    0.01264
 39 Pd   -0.01088   -0.00317    0.01606
 40 Pd   -0.00692    0.03013   -0.03284
 41 Pd    0.01340    0.03139   -0.01671
 42 Pd   -0.00311    0.03472   -0.04506
 43 Pd    0.01931    0.03568   -0.01166
 44 Pd   -0.00080    0.00223    0.01587
 45 Au    0.01159    0.00891   -0.01992
 46 Pd    0.00912    0.00026    0.01609

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328216   -0.034197   10.072715    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.142464    2.136963   10.089397    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.550478    4.060007   10.825581    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772294    1.843451   10.802126    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.288102    3.673234   11.475083    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.442576    1.455552   11.451813    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948286    3.341106   12.488314    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139307    1.108478   12.477822    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694778    2.943068   13.249748    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895496    0.712073   13.244409    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367558    2.566303   14.063324    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613197    0.356431   14.067162    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.030822    2.217656   14.956166    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281400   -0.024651   14.918880    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.811211    1.819840   15.746586    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.613549    4.047874   15.735459    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.546988    1.438717   16.523407    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325742    3.706213   16.638457    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.195242    1.102242   17.567353    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006809    3.323647   17.442869    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912332    0.731843   18.191377    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.649010    2.952401   18.205126    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549272    0.371557   18.880568    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.272013    2.595025   19.020739    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894379    4.398517   10.125271    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663811    6.578544   10.118850    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186899    8.416897   10.806594    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.413331    6.224996   10.696224    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849516    8.047268   11.536314    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.090519    5.895977   11.575445    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546747    7.705093   12.482188    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744764    5.517709   12.517158    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.269246    7.315102   13.268440    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497113    5.140814   13.251551    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964873    6.948312   14.082989    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.157480    4.786787   14.105475    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671321    6.604490   14.911542    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861203    4.429998   14.930663    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.398633    6.234581   15.731160    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167955    8.388945   15.757391    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092993    5.822193   16.585060    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903028    8.018728   16.485371    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772185    5.489759   17.457618    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.557161    7.659257   17.420523    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.467658    5.148794   18.186745    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.283235    7.258533   18.269944    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.012884    7.035442   18.867246    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:50:35  -134.801766  -2.76
iter:   2 21:52:15  -134.757307  -3.42  -2.80
iter:   3 21:53:56  -134.792160c -3.99  -3.05
iter:   4 21:55:37  -134.732818c -4.36  -2.82
iter:   5 21:57:18  -134.728144c -4.86  -3.22
iter:   6 21:58:59  -134.726630c -4.89  -3.37
iter:   7 22:00:40  -134.726372c -5.12  -3.51
iter:   8 22:02:21  -134.726272c -5.46  -3.65
iter:   9 22:04:03  -134.726172c -5.76  -3.77
iter:  10 22:05:45  -134.727392c -5.67  -3.89
iter:  11 22:07:27  -134.726176c -6.02  -3.66
iter:  12 22:09:08  -134.726050c -6.36  -3.99
iter:  13 22:10:50  -134.726023c -6.71  -4.15c
iter:  14 22:12:31  -134.725927c -6.66  -4.20c
iter:  15 22:14:13  -134.725862c -6.74  -4.39c
iter:  16 22:15:54  -134.725889c -7.11  -4.56c
iter:  17 22:17:36  -134.725861c -7.41c -4.46c

Converged after 17 iterations.

Dipole moment: (-157.514074, -0.448638, -0.030042) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.562906
Potential:      +35.474152
External:        +0.000000
XC:             +68.953747
Entropy (-ST):   -2.532670
Local:           -3.324520
--------------------------
Free energy:   -135.992196
Extrapolated:  -134.725861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48476    1.48168
  0   350     -0.46826    1.41588
  0   351     -0.45927    1.37800
  0   352     -0.42322    1.21411

  1   349     -0.42182    1.20746
  1   350     -0.40720    1.13653
  1   351     -0.39388    1.07065
  1   352     -0.36513    0.92716


Fermi level: -0.37972

No gap

Forces in eV/Ang:
  0 Pd    0.01347   -0.00633   -0.01171
  1 Pd   -0.00430    0.01228   -0.01024
  2 Pd   -0.01388   -0.00079   -0.00964
  3 Pd    0.00106    0.00904    0.02854
  4 Au    0.01437   -0.00018    0.00723
  5 Au    0.01987   -0.00750    0.01058
  6 Pd   -0.00066   -0.00419    0.02093
  7 Pd    0.01226   -0.00421   -0.00437
  8 Pd   -0.00167    0.01812   -0.00429
  9 Au   -0.00457   -0.00487    0.01994
 10 Pd    0.01179    0.00601   -0.03206
 11 Pd   -0.00485   -0.00898   -0.03496
 12 Au    0.00397   -0.00573    0.03637
 13 Pd   -0.01005   -0.01454   -0.00004
 14 Au   -0.00153   -0.00825   -0.02545
 15 Au   -0.00075    0.03512   -0.01968
 16 Pd   -0.00249    0.00775   -0.01473
 17 Pd   -0.02199    0.00451    0.01304
 18 Au   -0.03485   -0.00716    0.03099
 19 Pd   -0.02818    0.00914    0.01207
 20 Pd   -0.00708   -0.01015   -0.01946
 21 Pd    0.00101    0.00679   -0.03235
 22 Pd    0.00197    0.00325   -0.01942
 23 Au    0.00403   -0.00546    0.02449
 24 Pd   -0.00782   -0.00673    0.01973
 25 Pd   -0.00182    0.00093    0.00375
 26 Pd   -0.00134   -0.00703    0.01774
 27 Au   -0.00412   -0.00071    0.01059
 28 Pd    0.01370   -0.01082    0.04723
 29 Pd    0.00134   -0.02155    0.03307
 30 Pd    0.01244   -0.01557   -0.02511
 31 Pd   -0.00277    0.00215   -0.00903
 32 Pd   -0.01163   -0.01868    0.02089
 33 Pd   -0.00840    0.01129   -0.00075
 34 Pd    0.00199   -0.00448   -0.00676
 35 Pd    0.00686   -0.00136    0.00493
 36 Pd   -0.00006    0.00183   -0.01362
 37 Pd    0.00568    0.00981    0.01190
 38 Pd    0.00956   -0.01357   -0.00869
 39 Pd    0.00009   -0.00175   -0.00471
 40 Pd    0.00924    0.01712   -0.01214
 41 Pd    0.00650   -0.00155   -0.00300
 42 Pd   -0.00811    0.02580   -0.05231
 43 Pd    0.00171    0.00875   -0.01845
 44 Pd   -0.00494   -0.00072   -0.00691
 45 Au    0.01360    0.00118   -0.01783
 46 Pd    0.01649   -0.00017   -0.00812

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.332438   -0.036111   10.071219    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.143008    2.136783   10.089550    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.549222    4.060114   10.824635    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772714    1.845601   10.807471    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.290455    3.671289   11.472021    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.446931    1.455152   11.448574    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945175    3.339475   12.497344    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139602    1.109985   12.480681    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693397    2.945340   13.247894    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.890370    0.713233   13.248169    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370507    2.569149   14.053710    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613849    0.356729   14.055208    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.029907    2.215550   14.969432    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281157   -0.025885   14.922520    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.813660    1.818122   15.741702    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.616822    4.050278   15.731460    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.549078    1.442563   16.516551    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321673    3.704189   16.642175    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.187660    1.100747   17.579165    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001520    3.323378   17.446919    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910579    0.730550   18.186229    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.646896    2.952570   18.198024    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549399    0.374291   18.871789    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.268527    2.594812   19.026745    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892473    4.397487   10.132170    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664918    6.578482   10.120773    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187209    8.414713   10.809388    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.413687    6.222445   10.694030    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850790    8.048067   11.541809    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.089362    5.891114   11.579453    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550477    7.704504   12.479829    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743774    5.518107   12.520493    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.265810    7.314662   13.269075    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496602    5.143137   13.248529    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.961944    6.948098   14.079416    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.156834    4.783764   14.105089    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674358    6.603639   14.911494    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861760    4.429602   14.937865    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.401965    6.230382   15.730796    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166745    8.389129   15.759280    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093824    5.825360   16.581073    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.905591    8.020547   16.478034    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772284    5.494281   17.450060    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.559363    7.662429   17.418314    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.465862    5.148498   18.187854    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.286022    7.257777   18.268497    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.016656    7.037292   18.864819    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:20:05  -134.815150  -3.10
iter:   2 22:21:46  -135.527368  -3.20  -2.79
iter:   3 22:23:28  -134.798273  -3.47  -2.29
iter:   4 22:25:10  -134.732301  -4.40  -2.83
iter:   5 22:26:51  -134.730626c -5.17  -3.38
iter:   6 22:28:33  -134.730050c -5.30  -3.52
iter:   7 22:30:15  -134.729776c -5.55  -3.67
iter:   8 22:31:56  -134.729806c -5.67  -3.81
iter:   9 22:33:38  -134.729834c -6.12  -3.97
iter:  10 22:35:20  -134.730232c -6.16  -3.98
iter:  11 22:37:01  -134.729696c -6.25  -3.84
iter:  12 22:38:43  -134.729682c -6.54  -4.25c
iter:  13 22:40:27  -134.729612c -6.81  -4.30c
iter:  14 22:42:13  -134.729586c -7.15  -4.46c
iter:  15 22:43:57  -134.729549c -7.29  -4.57c
iter:  16 22:45:41  -134.729575c -7.44c -4.67c

Converged after 16 iterations.

Dipole moment: (-157.202885, -0.232646, -0.032264) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.936796
Potential:      +34.950372
External:        +0.000000
XC:             +68.850016
Entropy (-ST):   -2.531336
Local:           -3.327499
--------------------------
Free energy:   -135.995242
Extrapolated:  -134.729575

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48668    1.48634
  0   350     -0.46920    1.41685
  0   351     -0.45992    1.37778
  0   352     -0.42465    1.21759

  1   349     -0.42214    1.20559
  1   350     -0.40791    1.13657
  1   351     -0.39463    1.07091
  1   352     -0.36591    0.92754


Fermi level: -0.38042

No gap

Forces in eV/Ang:
  0 Pd    0.01120   -0.00256   -0.00502
  1 Pd    0.00844    0.00317    0.00378
  2 Pd    0.00253   -0.00655   -0.00682
  3 Pd   -0.00340   -0.01303    0.02736
  4 Au   -0.00466    0.01498    0.00131
  5 Au    0.00116   -0.00188    0.00028
  6 Pd    0.01226   -0.00714    0.00378
  7 Pd    0.02197   -0.01862   -0.00656
  8 Pd    0.01057    0.01113    0.00774
  9 Au    0.00498   -0.01283    0.00375
 10 Pd   -0.00346   -0.00766    0.01701
 11 Pd    0.00420   -0.00263    0.01912
 12 Au   -0.01375   -0.00147    0.00297
 13 Pd   -0.00969   -0.00638   -0.02467
 14 Au    0.00135    0.01046   -0.00164
 15 Au   -0.01106    0.00775   -0.01152
 16 Pd   -0.01542    0.00398   -0.00501
 17 Pd   -0.00434    0.02107    0.01124
 18 Au   -0.00522   -0.00396    0.02150
 19 Pd   -0.00740    0.01400    0.01590
 20 Pd   -0.00370    0.00339   -0.00786
 21 Pd    0.00848    0.01611   -0.02518
 22 Pd   -0.00209    0.00073   -0.00527
 23 Au   -0.01111    0.00645    0.01599
 24 Pd   -0.00444   -0.00729    0.01089
 25 Pd   -0.01247    0.00084    0.00172
 26 Pd    0.00756   -0.00011    0.02452
 27 Au    0.00769   -0.00149    0.00812
 28 Pd   -0.00117   -0.01548    0.02803
 29 Pd   -0.00349    0.00836    0.02235
 30 Pd    0.00512   -0.01040   -0.01382
 31 Pd    0.00092   -0.00437   -0.01393
 32 Pd    0.00556   -0.01701    0.02785
 33 Pd   -0.00132   -0.00450   -0.00077
 34 Pd    0.01201   -0.00639    0.02115
 35 Pd    0.00831    0.00198    0.02517
 36 Pd   -0.01265    0.02664   -0.02900
 37 Pd   -0.00164    0.00681   -0.01913
 38 Pd   -0.00021    0.01260    0.00067
 39 Pd   -0.00435   -0.00560   -0.01060
 40 Pd    0.00126   -0.00351    0.01010
 41 Pd    0.00108   -0.00032    0.01046
 42 Pd   -0.00466    0.00321   -0.02273
 43 Pd   -0.00210   -0.01491   -0.00942
 44 Pd   -0.00425    0.00669   -0.00808
 45 Au   -0.00062   -0.00815   -0.00635
 46 Pd    0.01224   -0.00073   -0.01178

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.313    42.313   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    200.148   200.148   1.2% |
Hamiltonian:                                28.524     0.136   0.0% |
 Atomic:                                     3.608     2.090   0.0% |
  XC Correction:                             1.519     1.519   0.0% |
 Calculate atomic Hamiltonians:             17.269    17.269   0.1% |
 Communicate:                                0.084     0.084   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.085     0.085   0.0% |
 XC 3D grid:                                 7.341     7.341   0.0% |
LCAO initialization:                       133.225     0.458   0.0% |
 LCAO eigensolver:                           8.633     0.002   0.0% |
  Calculate projections:                     0.080     0.080   0.0% |
  DenseAtomicCorrection:                     0.061     0.061   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.570     0.570   0.0% |
  Potential matrix:                          7.882     7.882   0.0% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                             121.983   121.983   0.8% |
 Set positions (LCAO WFS):                   2.150     0.453   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.170     1.170   0.0% |
  ST tci:                                    0.424     0.424   0.0% |
  mktci:                                     0.100     0.100   0.0% |
PWDescriptor:                                0.702     0.702   0.0% |
Redistribute:                                0.043     0.043   0.0% |
SCF-cycle:                               15720.009   648.216   4.0% |-|
 Davidson:                               13335.482  2803.807  17.3% |------|
  Apply H:                                1125.974  1109.095   6.8% |--|
   HMM T:                                   16.879    16.879   0.1% |
  Subspace diag:                          2224.890     0.050   0.0% |
   calc_h_matrix:                         1542.196   412.308   2.5% ||
    Apply H:                              1129.888  1112.024   6.9% |--|
     HMM T:                                 17.864    17.864   0.1% |
   diagonalize:                             42.296    42.296   0.3% |
   rotate_psi:                             640.348   640.348   4.0% |-|
  calc. matrices:                         4847.724  2605.262  16.1% |-----|
   Apply H:                               2242.462  2208.641  13.6% |----|
    HMM T:                                  33.821    33.821   0.2% |
  diagonalize:                            1036.402  1036.402   6.4% |--|
  rotate_psi:                             1296.684  1296.684   8.0% |--|
 Density:                                 1044.712     0.011   0.0% |
  Atomic density matrices:                   2.507     2.507   0.0% |
  Mix:                                     401.902   401.902   2.5% ||
  Multipole moments:                         0.210     0.210   0.0% |
  Pseudo density:                          640.083   640.073   4.0% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              637.939     3.172   0.0% |
  Atomic:                                   80.166    50.060   0.3% |
   XC Correction:                           30.106    30.106   0.2% |
  Calculate atomic Hamiltonians:           390.693   390.693   2.4% ||
  Communicate:                               2.149     2.149   0.0% |
  Poisson:                                   1.928     1.928   0.0% |
  XC 3D grid:                              159.831   159.831   1.0% |
 Orthonormalize:                            53.661     0.004   0.0% |
  calc_s_matrix:                             9.244     9.244   0.1% |
  inverse-cholesky:                          0.778     0.778   0.0% |
  projections:                              29.434    29.434   0.2% |
  rotate_psi_s:                             14.201    14.201   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      70.270    70.270   0.4% |
-------------------------------------------------------------------
Total:                                             16195.236 100.0%

Memory usage: 1.31 GiB
Date: Wed Mar 22 22:46:10 2023
