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

User:   lacmarco@node493.cluster
Date:   Wed Mar 22 16:19:53 2023
Arch:   x86_64
Pid:    17994
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: -9864478.573103

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: 226.45 MiB
  Calculator: 685.25 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: 594.95 MiB
      Arrays psit_nG: 272.75 MiB
      Eigensolver: 304.02 MiB
      Projections: 2.77 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: 537
Number of bands in calculation: 429
Number of valence electrons: 707
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                                        Pd        
                   Pd             Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
          Pd             Au             Pd        
                   Au     Pd      Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd    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 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     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 Au     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 Au     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 Au     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 16:23:45  -173.799627
iter:   2 16:25:12  -162.726728  -1.32  -1.21
iter:   3 16:26:40  -167.943732  -1.49  -1.26
iter:   4 16:28:08  -171.879445  -1.11  -1.26
iter:   5 16:29:36  -155.706964  -0.59  -1.29
iter:   6 16:31:04  -143.091436  -1.66  -1.69
iter:   7 16:32:32  -137.131982  -1.73  -1.80
iter:   8 16:34:00  -136.541219  -2.47  -1.82
iter:   9 16:35:27  -136.804564  -2.32  -1.90
iter:  10 16:36:55  -134.791863  -2.17  -1.94
iter:  11 16:38:24  -134.491770  -2.77  -2.15
iter:  12 16:39:53  -134.360540  -2.93  -2.19
iter:  13 16:41:22  -134.225951c -3.25  -2.26
iter:  14 16:42:51  -134.200207c -2.92  -2.32
iter:  15 16:44:21  -134.205077c -3.32  -2.47
iter:  16 16:45:50  -134.095725c -3.87  -2.46
iter:  17 16:47:19  -134.129202c -3.76  -2.67
iter:  18 16:48:47  -134.074926c -4.07  -2.67
iter:  19 16:50:15  -134.076089c -4.17  -2.87
iter:  20 16:51:42  -134.068835c -4.52  -2.98
iter:  21 16:53:08  -134.078821c -4.73  -3.14
iter:  22 16:54:37  -134.066405c -4.87  -3.06
iter:  23 16:56:06  -134.066177c -5.01  -3.34
iter:  24 16:57:35  -134.064809c -5.13  -3.50
iter:  25 16:59:05  -134.064884c -5.89  -3.53
iter:  26 17:00:34  -134.063991c -5.89  -3.66
iter:  27 17:02:04  -134.064324c -5.82  -3.75
iter:  28 17:03:33  -134.063676c -6.08  -3.80
iter:  29 17:05:03  -134.063954c -6.42  -3.82
iter:  30 17:06:32  -134.063775c -6.58  -4.01c
iter:  31 17:08:02  -134.064352c -6.33  -4.08c
iter:  32 17:09:31  -134.063844c -6.78  -4.05c
iter:  33 17:11:01  -134.063985c -7.37  -4.32c
iter:  34 17:12:32  -134.063878c -7.40c -4.42c

Converged after 34 iterations.

Dipole moment: (-157.189959, 0.194711, 0.039079) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -218.341164
Potential:      +18.638077
External:        +0.000000
XC:             +70.566771
Entropy (-ST):   -2.648320
Local:           -3.603402
--------------------------
Free energy:   -135.388038
Extrapolated:  -134.063878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.44284    1.51110
  0   352     -0.43309    1.47418
  0   353     -0.40439    1.35569
  0   354     -0.39215    1.30113

  1   351     -0.37797    1.23536
  1   352     -0.36403    1.16854
  1   353     -0.34458    1.07279
  1   354     -0.32830    0.99148


Fermi level: -0.33000

No gap

Forces in eV/Ang:
  0 Pd    0.08641   -0.05462    0.48173
  1 Pd    0.06185   -0.04277    0.46877
  2 Pd   -0.08688   -0.04153   -0.02325
  3 Pd   -0.00962    0.20758   -0.06338
  4 Pd    0.06557   -0.04841   -0.63251
  5 Pd    0.02355    0.08244   -0.40997
  6 Pd    0.02483    0.13033   -0.24793
  7 Pd   -0.13536   -0.04056   -0.24218
  8 Pd   -0.13187    0.01887   -0.01992
  9 Au   -0.03581    0.18187   -0.09276
 10 Au   -0.08886   -0.40771    0.04652
 11 Pd    0.12602   -0.09009    0.33833
 12 Pd    0.10480    0.17889   -0.06279
 13 Pd   -0.20268   -0.17051   -0.26955
 14 Pd    0.09714    0.15927   -0.07545
 15 Pd   -0.13757    0.14796    0.10589
 16 Pd    0.00679   -0.17453    0.10325
 17 Pd    0.09795    0.19077    0.46966
 18 Au   -0.18908    0.40133    0.71946
 19 Pd    0.02033    0.10278    0.00005
 20 Pd    0.20445   -0.00474    0.12432
 21 Au   -0.06444    0.08559    0.37225
 22 Pd   -0.10027   -0.07238   -0.42837
 23 Pd   -0.23716   -0.06072   -0.47088
 24 Pd    0.06285   -0.09242    0.48330
 25 Pd    0.15467   -0.11356    0.35907
 26 Pd   -0.20836   -0.02479   -0.06853
 27 Pd    0.00644    0.08215   -0.02839
 28 Au    0.11570   -0.09049   -0.76960
 29 Pd   -0.08095   -0.05149   -0.39818
 30 Pd    0.06400    0.15989   -0.09561
 31 Pd   -0.13973   -0.10284   -0.07568
 32 Pd   -0.08865    0.05304   -0.18389
 33 Au   -0.24841    0.20581   -0.16255
 34 Pd    0.23902   -0.18085    0.13751
 35 Au    0.37791    0.12953    0.13029
 36 Pd   -0.12426    0.10659    0.02039
 37 Pd    0.10519   -0.01138   -0.02904
 38 Pd   -0.19996   -0.08992    0.15859
 39 Au    0.15298   -0.06336   -0.16909
 40 Pd    0.20338   -0.31538    0.36510
 41 Pd    0.24122   -0.11021    0.12193
 42 Pd   -0.09330    0.10826    0.13548
 43 Pd   -0.21632   -0.15083    0.21027
 44 Pd    0.06296    0.00122   -0.23332
 45 Au   -0.03259   -0.38875    0.48643
 46 Pd    0.14531    0.26181   -0.53522

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289527   -0.005462   10.048173    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082257    2.194368   10.046877    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579419    4.026697   10.817062    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791958    1.852962   10.813049    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287443    3.659567   11.575523    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488055    1.474008   11.597777    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.976148    3.311000   12.433367    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164943    1.095267   12.433942    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677326    2.933414   13.275555    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891746    0.751068   13.268271    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374407    2.524315   14.101585    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600709    0.357432   14.130766    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086552    2.216534   14.910041    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260618   -0.017051   14.889364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802635    1.848131   15.728162    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574350    4.045646   15.746296    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486379    1.448310   16.565418    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290681    3.683486   16.602059    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.159571    1.139456   17.446426    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975698    3.308245   17.374484    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915772    0.732407   18.206298    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.684069    2.940086   18.231091    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578079    0.359203   18.970416    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359577    2.559014   18.966165    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877543    4.388048   10.048330    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681911    6.584579   10.035907    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.157643    8.425660   10.812534    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383937    6.237710   10.816548    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.882828    8.052649   11.561814    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067977    5.857904   11.598955    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.570438    7.711247   12.448599    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754878    5.486329   12.450592    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272021    7.334121   13.259157    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.460859    5.150753   13.261291    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.997567    6.944291   14.110684    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.216270    4.776683   14.109962    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654018    6.606594   14.918358    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.881778    4.396152   14.913415    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.363297    6.220502   15.751565    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.193777    8.421803   15.718797    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096410    5.831515   16.591603    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.895380    8.050678   16.567286    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.759521    5.507439   17.388028    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.542405    7.680174   17.395507    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491995    5.130294   18.170534    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.277627    7.289941   18.242510    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.988196    6.988557   18.959731    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:14:47  -142.747318  -1.33
iter:   2 17:16:20  -165.117468  -1.32  -1.81
iter:   3 17:17:53  -138.131870  -1.72  -1.54
iter:   4 17:19:27  -135.514283  -2.38  -2.02
iter:   5 17:21:00  -135.141826  -2.71  -2.24
iter:   6 17:22:33  -134.616026  -3.36  -2.27
iter:   7 17:24:06  -134.528701  -3.18  -2.59
iter:   8 17:25:40  -134.503314c -3.81  -2.73
iter:   9 17:27:14  -134.493686c -3.74  -2.85
iter:  10 17:28:48  -134.491215c -4.41  -2.99
iter:  11 17:30:23  -134.519069c -4.37  -3.07
iter:  12 17:31:57  -134.491192c -4.67  -2.87
iter:  13 17:33:31  -134.487203c -4.70  -3.19
iter:  14 17:35:04  -134.487506c -5.08  -3.37
iter:  15 17:36:36  -134.486767c -5.21  -3.48
iter:  16 17:38:10  -134.486277c -5.18  -3.61
iter:  17 17:39:44  -134.486424c -5.56  -3.67
iter:  18 17:41:18  -134.486379c -5.75  -3.68
iter:  19 17:42:52  -134.485606c -5.94  -3.49
iter:  20 17:44:26  -134.485389c -6.22  -3.83
iter:  21 17:45:59  -134.485251c -6.27  -3.93
iter:  22 17:47:33  -134.485282c -6.64  -4.00c
iter:  23 17:49:06  -134.485307c -6.53  -4.07c
iter:  24 17:50:39  -134.485191c -6.47  -4.14c
iter:  25 17:52:12  -134.485699c -6.72  -4.05c
iter:  26 17:53:44  -134.485391c -6.92  -4.17c
iter:  27 17:55:17  -134.485377c -7.19  -4.48c
iter:  28 17:56:50  -134.485401c -7.24  -4.59c
iter:  29 17:58:23  -134.485406c -7.73c -4.76c

Converged after 29 iterations.

Dipole moment: (-153.211441, 1.648313, 0.030824) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -228.727466
Potential:      +27.734461
External:        +0.000000
XC:             +71.402594
Entropy (-ST):   -2.629105
Local:           -3.580443
--------------------------
Free energy:   -135.799959
Extrapolated:  -134.485406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.45131    1.49846
  0   352     -0.43973    1.45372
  0   353     -0.41745    1.36095
  0   354     -0.39988    1.28226

  1   351     -0.38819    1.22761
  1   352     -0.36759    1.12799
  1   353     -0.35350    1.05814
  1   354     -0.33539    0.96768


Fermi level: -0.34186

No gap

Forces in eV/Ang:
  0 Pd    0.02319   -0.03820    0.16873
  1 Pd    0.05213   -0.04644    0.18044
  2 Pd    0.03111   -0.04858   -0.02762
  3 Pd    0.04686   -0.00016   -0.04783
  4 Pd   -0.07753    0.07142   -0.19483
  5 Pd   -0.08974    0.07734   -0.21477
  6 Pd   -0.09697    0.06861    0.03472
  7 Pd   -0.03817    0.09231    0.05958
  8 Pd    0.05326   -0.01370   -0.00590
  9 Au    0.11804   -0.08728   -0.16109
 10 Au    0.02998    0.19692   -0.03464
 11 Pd   -0.15965   -0.10994   -0.06282
 12 Pd   -0.05750   -0.02094    0.05881
 13 Pd    0.13766   -0.09247    0.11290
 14 Pd    0.06936    0.05487    0.06123
 15 Pd   -0.01159   -0.00525    0.01123
 16 Pd    0.01429   -0.00482   -0.02389
 17 Pd    0.05362    0.12031    0.06732
 18 Au    0.19292   -0.16597    0.23052
 19 Pd    0.10726   -0.02624    0.03684
 20 Pd   -0.05303    0.00428   -0.06930
 21 Au   -0.13171    0.12094    0.17691
 22 Pd   -0.02996   -0.02740   -0.16818
 23 Pd   -0.27220    0.03088   -0.13160
 24 Pd    0.03813   -0.02469    0.17574
 25 Pd    0.17100   -0.13169    0.14972
 26 Pd    0.01357   -0.02522   -0.04309
 27 Pd    0.04011   -0.04261   -0.06144
 28 Au   -0.09290    0.08816   -0.30497
 29 Pd   -0.10153    0.04701   -0.21746
 30 Pd   -0.14838    0.09363    0.02722
 31 Pd   -0.10929    0.06699    0.06406
 32 Pd    0.06626   -0.03336   -0.02340
 33 Au    0.11529   -0.11420    0.01438
 34 Pd    0.11413    0.07531   -0.10558
 35 Au   -0.16332   -0.00128   -0.05655
 36 Pd   -0.02441   -0.01205   -0.02231
 37 Pd    0.13128   -0.01137    0.00436
 38 Pd    0.02125    0.03106    0.00672
 39 Au   -0.11237   -0.03780    0.17509
 40 Pd   -0.00525   -0.07971    0.18818
 41 Pd   -0.00969   -0.02464   -0.10492
 42 Pd    0.03223   -0.04823    0.11817
 43 Pd    0.07440   -0.06001    0.14495
 44 Pd   -0.04658   -0.01667   -0.04597
 45 Au   -0.01942   -0.05046    0.10744
 46 Pd    0.10304    0.16226   -0.24340

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294678   -0.011617   10.081753    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090319    2.187514   10.081554    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580938    4.019613   10.813045    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797471    1.858462   10.805476    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279644    3.667071   11.534721    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477635    1.485720   11.560438    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964871    3.322911   12.431049    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156645    1.105551   12.434836    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680376    2.932230   13.274299    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905324    0.745160   13.245974    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.375734    2.537714   14.098558    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584408    0.341504   14.132031    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082261    2.218714   14.915610    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272174   -0.032967   14.896094    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813755    1.859121   15.733693    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569266    4.048934   15.750494    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488318    1.443075   16.565223    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299886    3.703368   16.622835    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178292    1.129697   17.493933    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989442    3.307748   17.379021    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914682    0.732808   18.201073    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.666143    2.957249   18.262766    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571725    0.353905   18.938323    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.319764    2.561200   18.937444    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883908    4.382551   10.082814    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.707073    6.565349   10.063886    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.153773    8.421896   10.805407    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389046    6.234648   10.808230    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.874469    8.061094   11.503809    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053327    5.862322   11.561599    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553874    7.727024   12.449407    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.737709    5.491841   12.456466    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.277819    7.331424   13.251387    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.468445    5.142168   13.258739    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.017972    6.948752   14.101343    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.206214    4.779970   14.106466    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.647709    6.607945   14.916154    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.900735    4.394451   14.913180    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.360596    6.221935   15.756609    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.184014    8.415465   15.735854    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101172    5.813316   16.624476    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900601    8.044714   16.557612    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.761007    5.504380   17.406177    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.545811    7.668777   17.418940    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487935    5.128274   18.158671    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.274370    7.273392   18.268670    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.004743    7.015492   18.915536    ( 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 18:00:40  -137.213379  -1.73
iter:   2 18:02:15  -135.997996  -2.00  -2.04
iter:   3 18:03:50  -136.064249  -2.67  -2.23
iter:   4 18:05:26  -134.779830  -3.14  -2.14
iter:   5 18:07:01  -134.672929  -3.74  -2.59
iter:   6 18:08:37  -134.647314c -3.78  -2.82
iter:   7 18:10:12  -134.638438c -4.25  -2.93
iter:   8 18:11:47  -134.633615c -4.14  -3.03
iter:   9 18:13:23  -134.632515c -4.62  -3.19
iter:  10 18:14:57  -134.636660c -4.84  -3.30
iter:  11 18:16:34  -134.635291c -5.00  -3.30
iter:  12 18:18:11  -134.630858c -4.97  -3.23
iter:  13 18:19:48  -134.631037c -5.46  -3.61
iter:  14 18:21:25  -134.630823c -5.82  -3.66
iter:  15 18:23:03  -134.630426c -5.88  -3.76
iter:  16 18:24:39  -134.630928c -5.75  -3.89
iter:  17 18:26:15  -134.630140c -6.20  -3.94
iter:  18 18:27:52  -134.630317c -6.56  -3.97
iter:  19 18:29:28  -134.630307c -6.82  -4.19c
iter:  20 18:31:04  -134.630272c -6.71  -4.24c
iter:  21 18:32:41  -134.630234c -6.95  -4.38c
iter:  22 18:34:16  -134.630314c -7.27  -4.47c
iter:  23 18:35:51  -134.630198c -7.40c -4.55c

Converged after 23 iterations.

Dipole moment: (-152.490350, 2.933349, 0.024979) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -230.137710
Potential:      +28.742231
External:        +0.000000
XC:             +71.641814
Entropy (-ST):   -2.605334
Local:           -3.573867
--------------------------
Free energy:   -135.932865
Extrapolated:  -134.630198

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.45891    1.48217
  0   352     -0.44801    1.43926
  0   353     -0.42891    1.35906
  0   354     -0.40882    1.26859

  1   351     -0.39766    1.21610
  1   352     -0.37645    1.11301
  1   353     -0.36329    1.04766
  1   354     -0.34553    0.95895


Fermi level: -0.35375

No gap

Forces in eV/Ang:
  0 Pd    0.00813   -0.03047    0.02261
  1 Pd    0.04784   -0.04355    0.01727
  2 Pd    0.03026   -0.00684   -0.00024
  3 Pd    0.01383   -0.01117   -0.04856
  4 Pd   -0.06541    0.04564   -0.07966
  5 Pd   -0.04466    0.04661   -0.05178
  6 Pd   -0.07399    0.00403    0.20048
  7 Pd   -0.01518    0.06170    0.20000
  8 Pd    0.03522   -0.01905   -0.02842
  9 Au   -0.03293   -0.03653    0.03415
 10 Au   -0.00901   -0.01213   -0.01264
 11 Pd    0.02083    0.06466   -0.11330
 12 Pd    0.00307   -0.06170    0.06953
 13 Pd    0.01768    0.06533    0.10052
 14 Pd   -0.00892   -0.05700    0.02030
 15 Pd    0.05149   -0.03929    0.02748
 16 Pd    0.08789    0.02803   -0.12806
 17 Pd    0.06686   -0.05909   -0.01666
 18 Au    0.03694   -0.06138    0.09207
 19 Pd    0.04026   -0.06185    0.02202
 20 Pd   -0.03079    0.04228   -0.05915
 21 Au   -0.12843    0.04124    0.08120
 22 Pd   -0.00716    0.03602   -0.04700
 23 Pd   -0.13833    0.01453   -0.02009
 24 Pd    0.03523    0.00443    0.01173
 25 Pd    0.11435   -0.10777    0.05158
 26 Pd    0.02154   -0.00583   -0.04770
 27 Pd    0.00955   -0.03749   -0.01363
 28 Au   -0.04892    0.02692   -0.19463
 29 Pd   -0.05182    0.04376   -0.08532
 30 Pd   -0.09044   -0.00051    0.12478
 31 Pd    0.00910    0.07734    0.07917
 32 Pd    0.04837    0.01290    0.01490
 33 Au   -0.00212    0.02313   -0.03307
 34 Pd   -0.12641    0.00636   -0.06430
 35 Au    0.02524    0.04995   -0.02192
 36 Pd    0.09399   -0.05287    0.01673
 37 Pd   -0.07032    0.02349    0.01307
 38 Pd    0.04805    0.02094   -0.01806
 39 Au    0.03410   -0.01863    0.01505
 40 Pd   -0.03360   -0.01157   -0.05155
 41 Pd   -0.04266   -0.00169   -0.20915
 42 Pd    0.06402   -0.02449    0.04826
 43 Pd    0.06753   -0.01081    0.06186
 44 Pd   -0.06532   -0.00939    0.05054
 45 Au    0.00106   -0.03261    0.05767
 46 Pd    0.05732    0.07290   -0.00349

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298537   -0.018546   10.101952    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100373    2.178677   10.101295    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584708    4.015685   10.811313    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801254    1.861067   10.795488    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268602    3.675499   11.502617    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468027    1.497144   11.535646    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950986    3.329120   12.454872    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150185    1.117248   12.459821    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684918    2.929408   13.269784    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905432    0.739912   13.241549    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374088    2.536782   14.096217    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582590    0.343563   14.120574    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082186    2.212963   14.926428    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276708   -0.031635   14.909427    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.817582    1.857012   15.737689    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572998    4.046311   15.756830    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501016    1.443192   16.548835    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313304    3.704532   16.632925    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.188183    1.121916   17.531048    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000111    3.300225   17.383659    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912194    0.738641   18.192417    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.641543    2.969960   18.289103    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567418    0.356125   18.915902    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.284097    2.563347   18.919466    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891644    4.380209   10.101882    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.733317    6.542575   10.084725    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.153160    8.419482   10.795644    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392265    6.229287   10.803066    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.865973    8.066894   11.448452    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.040143    5.869340   11.532373    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536234    7.734325   12.465653    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.731271    5.503288   12.468570    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285586    7.332735   13.248705    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.468383    5.144283   13.251665    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.010685    6.949391   14.090627    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.209838    4.789264   14.103550    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.656896    6.602353   14.917830    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.899165    4.396903   14.914571    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.364090    6.224379   15.757613    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.186650    8.409985   15.742375    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.100423    5.801909   16.633167    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899175    8.041190   16.526965    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769280    5.501050   17.420708    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.554004    7.661625   17.438002    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478239    5.126278   18.158831    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.272996    7.258981   18.290973    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.020022    7.037851   18.893524    ( 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 18:38:10  -135.236610  -2.05
iter:   2 18:39:46  -138.960148  -2.37  -2.38
iter:   3 18:41:23  -135.018131  -2.68  -1.98
iter:   4 18:42:56  -134.712877  -3.45  -2.53
iter:   5 18:44:32  -134.720921c -3.87  -2.99
iter:   6 18:46:06  -134.704951c -4.21  -2.95
iter:   7 18:47:39  -134.698607c -4.41  -3.08
iter:   8 18:49:12  -134.697489c -4.60  -3.28
iter:   9 18:50:46  -134.696644c -5.00  -3.41
iter:  10 18:52:20  -134.696754c -5.02  -3.53
iter:  11 18:53:55  -134.698435c -5.34  -3.50
iter:  12 18:55:29  -134.695823c -5.41  -3.52
iter:  13 18:57:04  -134.695915c -5.88  -3.83
iter:  14 18:58:39  -134.695620c -6.00  -3.92
iter:  15 19:00:14  -134.695858c -6.08  -4.01c
iter:  16 19:01:49  -134.695658c -6.44  -4.09c
iter:  17 19:03:23  -134.695763c -6.64  -4.15c
iter:  18 19:04:58  -134.695564c -6.91  -4.18c
iter:  19 19:06:32  -134.695710c -7.03  -4.14c
iter:  20 19:08:07  -134.695628c -7.01  -4.27c
iter:  21 19:09:40  -134.695774c -7.13  -4.40c
iter:  22 19:11:07  -134.695639c -7.22  -4.50c
iter:  23 19:12:31  -134.695702c -7.56c -4.59c

Converged after 23 iterations.

Dipole moment: (-152.177811, 3.306097, 0.024156) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -231.856317
Potential:      +30.071818
External:        +0.000000
XC:             +71.943031
Entropy (-ST):   -2.586590
Local:           -3.560940
--------------------------
Free energy:   -135.988997
Extrapolated:  -134.695702

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.46777    1.46899
  0   352     -0.45722    1.42685
  0   353     -0.43929    1.35085
  0   354     -0.42111    1.26874

  1   351     -0.40924    1.21285
  1   352     -0.38860    1.11247
  1   353     -0.37507    1.04528
  1   354     -0.35902    0.96506


Fermi level: -0.36601

No gap

Forces in eV/Ang:
  0 Pd   -0.00011   -0.00547    0.02080
  1 Pd    0.02048   -0.01745    0.00626
  2 Pd   -0.00133   -0.00660   -0.01164
  3 Pd   -0.04177   -0.00294   -0.00097
  4 Pd    0.01594   -0.02097    0.03215
  5 Pd    0.02882   -0.03584    0.02747
  6 Pd    0.00460   -0.01733    0.08489
  7 Pd   -0.00646   -0.01640    0.07612
  8 Pd   -0.03738    0.01599    0.00203
  9 Au   -0.01587    0.01374    0.01452
 10 Au    0.01619    0.07006   -0.03031
 11 Pd    0.01612    0.03442   -0.12834
 12 Pd   -0.00783   -0.02828    0.09421
 13 Pd    0.00837    0.04495    0.07934
 14 Pd    0.01195   -0.03123   -0.03187
 15 Pd    0.04634   -0.05959   -0.00221
 16 Pd    0.03143    0.01627   -0.04994
 17 Pd    0.02763   -0.09489   -0.06398
 18 Au   -0.05787   -0.02251    0.01487
 19 Pd   -0.04812   -0.01708   -0.00122
 20 Pd   -0.00056   -0.00463   -0.01301
 21 Au   -0.04636   -0.03167    0.01245
 22 Pd    0.00252    0.07673   -0.04948
 23 Pd   -0.03364   -0.00575    0.02440
 24 Pd    0.00218    0.00128   -0.00257
 25 Pd    0.02866   -0.02935   -0.00974
 26 Pd   -0.01260    0.02963   -0.01634
 27 Pd    0.00967    0.02029    0.00477
 28 Au    0.01826   -0.02384   -0.05978
 29 Pd    0.03592   -0.00645    0.00475
 30 Pd   -0.00696    0.01209    0.07190
 31 Pd   -0.00528    0.03649    0.04416
 32 Pd   -0.05221    0.04072    0.00764
 33 Au    0.01743    0.01973    0.01474
 34 Pd   -0.05561    0.02683   -0.08867
 35 Au   -0.05382   -0.02180   -0.01405
 36 Pd    0.04029   -0.01826    0.03747
 37 Pd   -0.03243    0.00650    0.04550
 38 Pd    0.05742   -0.01143   -0.00788
 39 Au   -0.00268   -0.02089    0.00148
 40 Pd   -0.01041    0.03821   -0.07235
 41 Pd    0.03667   -0.00273   -0.11313
 42 Pd    0.00309    0.03399   -0.03216
 43 Pd    0.01436    0.04224   -0.00852
 44 Pd   -0.01266   -0.01860    0.06440
 45 Au    0.04346   -0.01482    0.00143
 46 Pd    0.00124    0.01089    0.05019

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299773   -0.021076   10.111572    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.105495    2.174279   10.109099    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585236    4.013544   10.809225    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797225    1.861934   10.792809    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267992    3.674997   11.496463    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469017    1.495903   11.530925    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948121    3.329248   12.469295    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147339    1.118146   12.473630    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681201    2.930779   13.269046    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.904424    0.740462   13.240729    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.375716    2.545526   14.091900    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583249    0.346892   14.103244    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081069    2.208832   14.940378    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279111   -0.027279   14.921781    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.820741    1.853820   15.734815    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578819    4.038961   15.758244    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507459    1.444555   16.539715    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320088    3.694834   16.629248    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.184009    1.117603   17.544562    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997262    3.296816   17.384723    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911900    0.739209   18.188985    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.629742    2.969876   18.298556    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566284    0.365481   18.902525    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.269884    2.563110   18.916195    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893953    4.379373   10.108480    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.743925    6.533040   10.090111    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.150879    8.422351   10.791144    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.394448    6.230666   10.802019    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.866175    8.065538   11.425090    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.040847    5.870126   11.524028    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.530912    7.738604   12.477502    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.727926    5.510195   12.476615    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280930    7.337880   13.248275    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.470660    5.146824   13.251678    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.004314    6.952842   14.077226    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.203798    4.788808   14.101223    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.662949    6.599308   14.922630    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.896417    4.398029   14.920366    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371299    6.223400   15.757456    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.186365    8.405810   15.744763    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.099672    5.802601   16.628898    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904175    8.039573   16.506697    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771199    5.504544   17.421063    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.557233    7.664383   17.442630    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.474636    5.123466   18.165545    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.277787    7.252582   18.298087    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.024525    7.045832   18.891431    ( 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 19:14:33  -134.781535  -2.64
iter:   2 19:15:56  -135.129473  -3.27  -2.81
iter:   3 19:17:19  -134.801059c -3.56  -2.43
iter:   4 19:18:42  -134.722867  -4.25  -2.74
iter:   5 19:20:05  -134.719903c -4.75  -3.24
iter:   6 19:21:29  -134.718426c -4.91  -3.33
iter:   7 19:22:53  -134.717820c -4.94  -3.45
iter:   8 19:24:15  -134.717719c -5.26  -3.63
iter:   9 19:25:38  -134.717147c -5.58  -3.76
iter:  10 19:27:02  -134.718185c -5.80  -3.70
iter:  11 19:28:26  -134.716739c -5.77  -3.73
iter:  12 19:29:50  -134.716652c -6.09  -4.07c
iter:  13 19:31:14  -134.716669c -6.52  -4.19c
iter:  14 19:32:39  -134.716618c -6.68  -4.26c
iter:  15 19:34:03  -134.716646c -6.68  -4.37c
iter:  16 19:35:28  -134.716984c -6.94  -4.50c
iter:  17 19:36:51  -134.716661c -7.23  -4.24c
iter:  18 19:38:13  -134.716707c -7.55c -4.55c

Converged after 18 iterations.

Dipole moment: (-152.233489, 3.150449, 0.024790) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -232.120293
Potential:      +30.243841
External:        +0.000000
XC:             +71.996672
Entropy (-ST):   -2.582051
Local:           -3.545902
--------------------------
Free energy:   -136.007732
Extrapolated:  -134.716707

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.47405    1.47203
  0   352     -0.46214    1.42446
  0   353     -0.44421    1.34827
  0   354     -0.42587    1.26529

  1   351     -0.41449    1.21164
  1   352     -0.39461    1.11498
  1   353     -0.37995    1.04215
  1   354     -0.36497    0.96728


Fermi level: -0.37151

No gap

Forces in eV/Ang:
  0 Pd   -0.01124    0.00006    0.01047
  1 Pd   -0.00718    0.00722    0.00831
  2 Pd    0.00734   -0.01699    0.01737
  3 Pd   -0.00584   -0.01143    0.01471
  4 Pd    0.02215   -0.01590    0.02781
  5 Pd    0.00899   -0.01724    0.02229
  6 Pd    0.00909   -0.01125    0.02794
  7 Pd    0.00783   -0.01496    0.02801
  8 Pd   -0.01398    0.03809   -0.01245
  9 Au   -0.01752    0.00377   -0.00331
 10 Au   -0.00590    0.01650   -0.03631
 11 Pd    0.02219    0.03027   -0.06951
 12 Pd    0.00738   -0.02038    0.05087
 13 Pd   -0.01665    0.02567    0.04073
 14 Pd    0.00821   -0.01986   -0.00611
 15 Pd    0.01318   -0.01871    0.02676
 16 Pd   -0.01672    0.00572   -0.03707
 17 Pd   -0.01648   -0.03778   -0.01875
 18 Au   -0.03167   -0.02363    0.02187
 19 Pd   -0.03340    0.00211    0.01383
 20 Pd   -0.00933   -0.01278   -0.02376
 21 Au   -0.03639    0.00465   -0.03035
 22 Pd   -0.00757    0.03150   -0.03978
 23 Pd    0.00578    0.00215    0.02691
 24 Pd   -0.00478    0.00436    0.00434
 25 Pd    0.00113   -0.00036   -0.01821
 26 Pd    0.00787    0.00326    0.00930
 27 Pd    0.01986    0.00463    0.02219
 28 Au    0.01186   -0.01138   -0.04077
 29 Pd    0.01743   -0.00649    0.01564
 30 Pd    0.02406   -0.01550    0.01703
 31 Pd    0.02147   -0.00506    0.00647
 32 Pd   -0.03819    0.02275   -0.00450
 33 Au   -0.02011    0.01834   -0.01649
 34 Pd   -0.03158    0.01223   -0.05552
 35 Au   -0.00143    0.00075   -0.01680
 36 Pd    0.02082   -0.00450    0.02558
 37 Pd   -0.01916    0.01203    0.04172
 38 Pd    0.01073   -0.02632    0.03642
 39 Au    0.00877    0.00072    0.00285
 40 Pd    0.01620    0.03196   -0.04465
 41 Pd    0.02175    0.01058   -0.03031
 42 Pd   -0.00717    0.01250   -0.02727
 43 Pd    0.01203    0.01149   -0.00801
 44 Pd    0.00300   -0.01152    0.01015
 45 Au    0.02429   -0.01195   -0.01705
 46 Pd    0.01662   -0.00284    0.01470

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298811   -0.022624   10.118958    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107054    2.173090   10.115557    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586981    4.009563   10.811057    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795469    1.860671   10.793288    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270183    3.673229   11.495285    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469647    1.493988   11.529881    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947146    3.328336   12.480358    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146933    1.117338   12.484713    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678270    2.937083   13.266428    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901838    0.740518   13.238776    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.375284    2.551745   14.084325    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586185    0.352434   14.085373    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081652    2.203749   14.954200    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278136   -0.022146   14.933804    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.823763    1.849759   15.733448    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583010    4.033385   15.763585    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507908    1.445828   16.529468    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320973    3.686330   16.626318    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.179131    1.111189   17.556731    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992282    3.295394   17.387821    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909956    0.737796   18.183113    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.617513    2.972168   18.299776    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564182    0.373619   18.889054    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.262058    2.563659   18.917253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894733    4.379462   10.113838    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.750448    6.527461   10.091398    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.151320    8.423503   10.790191    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398795    6.231295   10.804547    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.867117    8.064080   11.404903    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042369    5.870068   11.520386    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.531026    7.738589   12.485433    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.729207    5.512782   12.481477    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274121    7.343189   13.247013    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.468614    5.150308   13.248498    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.997260    6.956271   14.062652    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.201240    4.789527   14.097327    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668796    6.597157   14.928344    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.893000    4.400456   14.929087    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375664    6.219140   15.763439    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.187406    8.403932   15.747261    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.102041    5.806585   16.622042    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.909270    8.040309   16.492428    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771409    5.507269   17.418514    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.561099    7.666243   17.445082    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473015    5.120462   18.169065    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.283055    7.247062   18.300090    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.030382    7.050570   18.890043    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:40:12  -134.761451  -2.76
iter:   2 19:41:34  -134.880106  -3.50  -2.93
iter:   3 19:42:57  -134.797231c -3.81  -2.65
iter:   4 19:44:21  -134.728827c -4.37  -2.77
iter:   5 19:45:44  -134.727430c -4.87  -3.32
iter:   6 19:47:07  -134.726519c -5.08  -3.42
iter:   7 19:48:29  -134.726241c -5.14  -3.53
iter:   8 19:49:52  -134.726469c -5.38  -3.70
iter:   9 19:51:16  -134.726489c -5.69  -3.81
iter:  10 19:52:39  -134.726484c -5.85  -3.62
iter:  11 19:54:01  -134.726003c -6.04  -3.87
iter:  12 19:55:23  -134.725690c -6.16  -4.06c
iter:  13 19:56:46  -134.725705c -6.57  -4.21c
iter:  14 19:58:10  -134.725695c -6.85  -4.30c
iter:  15 19:59:35  -134.725548c -6.86  -4.40c
iter:  16 20:01:00  -134.725801c -7.06  -4.24c
iter:  17 20:02:26  -134.725703c -7.32  -4.42c
iter:  18 20:03:50  -134.725673c -7.48c -4.62c

Converged after 18 iterations.

Dipole moment: (-152.295544, 2.816525, 0.024704) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -231.726729
Potential:      +29.893785
External:        +0.000000
XC:             +71.947769
Entropy (-ST):   -2.580504
Local:           -3.550246
--------------------------
Free energy:   -136.015925
Extrapolated:  -134.725673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.47770    1.47588
  0   352     -0.46549    1.42731
  0   353     -0.44701    1.34891
  0   354     -0.42779    1.26187

  1   351     -0.41675    1.20978
  1   352     -0.39791    1.11814
  1   353     -0.38169    1.03759
  1   354     -0.36819    0.97013


Fermi level: -0.37417

No gap

Forces in eV/Ang:
  0 Pd   -0.00017    0.00227    0.01055
  1 Pd   -0.01152    0.00999    0.01527
  2 Pd    0.00303   -0.00762    0.00538
  3 Pd   -0.00217    0.00455    0.01386
  4 Pd    0.02123   -0.01006    0.02589
  5 Pd    0.00494   -0.01599    0.01380
  6 Pd    0.01559   -0.00188    0.00440
  7 Pd    0.00753   -0.00463   -0.00335
  8 Pd   -0.02058    0.02353    0.01821
  9 Au    0.01246    0.00798    0.00596
 10 Au   -0.00506    0.00745   -0.01404
 11 Pd   -0.00934    0.00255   -0.03511
 12 Pd    0.00035    0.00512    0.01837
 13 Pd   -0.00869   -0.00339    0.00991
 14 Pd    0.00145    0.00377   -0.02814
 15 Pd   -0.00867    0.00569   -0.00263
 16 Pd   -0.02210    0.01609   -0.00628
 17 Pd   -0.01658   -0.00570   -0.00290
 18 Au   -0.02042   -0.00207    0.02073
 19 Pd   -0.04840    0.01072    0.01578
 20 Pd   -0.00734   -0.01903   -0.00994
 21 Au    0.01413    0.00899   -0.02757
 22 Pd   -0.01311    0.01242   -0.02424
 23 Pd   -0.00765    0.00314    0.00563
 24 Pd   -0.00038   -0.00781    0.01618
 25 Pd    0.00461   -0.00128   -0.01023
 26 Pd   -0.00277    0.00106    0.00735
 27 Pd    0.00926   -0.00239    0.00678
 28 Au    0.02179   -0.01497    0.00103
 29 Pd    0.01946   -0.00952    0.02316
 30 Pd    0.01051   -0.01524   -0.01243
 31 Pd    0.00308   -0.00554    0.00020
 32 Pd   -0.02002   -0.00074    0.02683
 33 Au   -0.00863    0.00571    0.02079
 34 Pd    0.01728    0.01186   -0.03136
 35 Au    0.00439    0.00637    0.00169
 36 Pd   -0.00706    0.00329   -0.00245
 37 Pd    0.00366    0.00740    0.00986
 38 Pd   -0.00175   -0.02006    0.01081
 39 Au    0.00124   -0.00698   -0.01935
 40 Pd    0.01568    0.01471   -0.02396
 41 Pd    0.01060    0.00176   -0.01346
 42 Pd   -0.00795    0.01718   -0.01629
 43 Pd   -0.00182   -0.01126    0.00269
 44 Pd    0.00659   -0.00760    0.00216
 45 Au    0.01921   -0.01762   -0.01186
 46 Pd    0.02040   -0.00444   -0.01246

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298520   -0.023164   10.123824    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106508    2.173614   10.120629    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588276    4.006816   10.812384    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794334    1.860788   10.795081    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273673    3.671336   11.497975    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470414    1.491107   11.531015    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948474    3.327730   12.487011    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147653    1.116749   12.490225    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674206    2.942809   13.267901    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.902504    0.741467   13.238987    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374492    2.555820   14.079128    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585978    0.355360   14.071938    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081812    2.201988   14.963216    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276861   -0.020128   14.941061    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.825243    1.848296   15.728849    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583959    4.031442   15.765381    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505693    1.448887   16.523556    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319625    3.681446   16.624373    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.174409    1.107767   17.565345    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983494    3.295873   17.391425    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907931    0.734760   18.178948    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.613650    2.974511   18.297149    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561432    0.379197   18.879588    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.256523    2.564397   18.918277    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.895263    4.378362   10.118524    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.754723    6.524113   10.090903    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.151116    8.424235   10.790408    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401938    6.231058   10.806328    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.870326    8.061479   11.395349    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.045539    5.868956   11.521519    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.531773    7.736629   12.487940    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.729975    5.513783   12.484221    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.268683    7.345411   13.250498    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.466858    5.152587   13.250212    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.996107    6.959583   14.051504    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.200483    4.790867   14.095812    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670795    6.596361   14.930482    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.891771    4.402602   14.934188    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377776    6.214739   15.767086    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.188023    8.401894   15.745736    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.104915    5.810256   16.615480    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912728    8.040759   16.482893    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770793    5.510810   17.415453    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.562882    7.665467   17.446929    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472804    5.118026   18.171394    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.288090    7.242036   18.299705    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.036027    7.052488   18.887684    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:05:52  -134.762021  -3.07
iter:   2 20:07:15  -134.873843  -3.59  -2.94
iter:   3 20:08:39  -134.823297c -3.86  -2.65
iter:   4 20:10:03  -134.728701c -4.44  -2.75
iter:   5 20:11:26  -134.728346c -5.16  -3.44
iter:   6 20:12:49  -134.728179c -5.25  -3.56
iter:   7 20:14:11  -134.728193c -5.47  -3.75
iter:   8 20:15:32  -134.728184c -5.79  -3.88
iter:   9 20:16:56  -134.729354c -5.97  -3.93
iter:  10 20:18:20  -134.727851c -6.16  -3.74
iter:  11 20:19:44  -134.727869c -6.34  -4.13c
iter:  12 20:21:07  -134.727678c -6.49  -4.30c
iter:  13 20:22:29  -134.727733c -6.98  -4.42c
iter:  14 20:23:52  -134.727723c -7.13  -4.51c
iter:  15 20:25:16  -134.727775c -7.18  -4.59c
iter:  16 20:26:39  -134.727771c -7.54c -4.73c

Converged after 16 iterations.

Dipole moment: (-152.386424, 2.576810, 0.024008) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -231.218430
Potential:      +29.481938
External:        +0.000000
XC:             +71.846733
Entropy (-ST):   -2.579778
Local:           -3.548123
--------------------------
Free energy:   -136.017660
Extrapolated:  -134.727771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.47984    1.48000
  0   352     -0.46752    1.43120
  0   353     -0.44836    1.35015
  0   354     -0.42782    1.25701

  1   351     -0.41775    1.20939
  1   352     -0.39929    1.11967
  1   353     -0.38198    1.03369
  1   354     -0.36994    0.97348


Fermi level: -0.37524

No gap

Forces in eV/Ang:
  0 Pd    0.00583    0.00060   -0.00057
  1 Pd   -0.00631    0.00679    0.00674
  2 Pd    0.00946    0.00008    0.00646
  3 Pd    0.01278   -0.00494    0.01263
  4 Pd   -0.00051    0.00685    0.01942
  5 Pd   -0.00465    0.00337    0.00269
  6 Pd    0.00609    0.00173   -0.01269
  7 Pd    0.00745   -0.00506   -0.01268
  8 Pd    0.00540    0.00198    0.01157
  9 Au   -0.00198    0.00262   -0.00760
 10 Au   -0.00100   -0.01392    0.00961
 11 Pd    0.00295   -0.00995    0.02727
 12 Pd   -0.00800    0.01609   -0.02243
 13 Pd   -0.01534   -0.01488   -0.02120
 14 Pd   -0.01675    0.01632    0.00446
 15 Pd   -0.01750    0.02543   -0.01175
 16 Pd   -0.00888   -0.00260    0.01184
 17 Pd   -0.01358    0.02658    0.01030
 18 Au   -0.01112   -0.00190    0.01507
 19 Pd   -0.00250    0.00913    0.02105
 20 Pd   -0.00438    0.00377   -0.00998
 21 Au   -0.00807    0.00866   -0.03006
 22 Pd   -0.00676   -0.00719   -0.00474
 23 Pd    0.00668    0.00109   -0.00082
 24 Pd    0.00330   -0.00655    0.00734
 25 Pd    0.00162   -0.00178   -0.00686
 26 Pd    0.00832   -0.01063    0.02151
 27 Pd    0.00493   -0.01163    0.00537
 28 Au    0.00510   -0.00150    0.00482
 29 Pd   -0.00151    0.00263    0.01723
 30 Pd    0.01062   -0.00646   -0.02356
 31 Pd    0.00255   -0.01109   -0.01626
 32 Pd    0.00918   -0.01082    0.01400
 33 Au    0.00297   -0.00629    0.01175
 34 Pd    0.02919   -0.00311    0.01842
 35 Au    0.01297    0.00258    0.01397
 36 Pd   -0.01585    0.01795   -0.02053
 37 Pd    0.00580    0.00236   -0.00987
 38 Pd   -0.01623    0.00241    0.00099
 39 Au   -0.00536   -0.00210   -0.01427
 40 Pd    0.00221   -0.00455    0.00211
 41 Pd   -0.00642    0.00954    0.01033
 42 Pd    0.00159   -0.00827    0.00497
 43 Pd   -0.00874   -0.01195    0.00774
 44 Pd    0.00842    0.00803    0.00017
 45 Au    0.00545   -0.01248   -0.00356
 46 Pd    0.00811   -0.00872   -0.01904

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.263    36.263   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    172.959   172.959   1.2% |
Hamiltonian:                                24.167     0.137   0.0% |
 Atomic:                                     3.002     1.838   0.0% |
  XC Correction:                             1.164     1.164   0.0% |
 Calculate atomic Hamiltonians:             14.297    14.297   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.086     0.086   0.0% |
 XC 3D grid:                                 6.642     6.642   0.0% |
LCAO initialization:                       127.207     0.415   0.0% |
 LCAO eigensolver:                           8.264     0.003   0.0% |
  Calculate projections:                     0.089     0.089   0.0% |
  DenseAtomicCorrection:                     0.070     0.070   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.540     0.540   0.0% |
  Potential matrix:                          7.512     7.512   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                             116.666   116.666   0.8% |
 Set positions (LCAO WFS):                   1.863     0.428   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.965     0.965   0.0% |
  ST tci:                                    0.374     0.374   0.0% |
  mktci:                                     0.094     0.094   0.0% |
PWDescriptor:                                0.795     0.795   0.0% |
Redistribute:                                0.057     0.057   0.0% |
SCF-cycle:                               14404.657   411.349   2.8% ||
 Davidson:                               12444.903  2555.214  17.2% |------|
  Apply H:                                1055.783  1036.794   7.0% |--|
   HMM T:                                   18.989    18.989   0.1% |
  Subspace diag:                          2076.854     0.046   0.0% |
   calc_h_matrix:                         1444.640   379.094   2.6% ||
    Apply H:                              1065.547  1044.625   7.0% |--|
     HMM T:                                 20.922    20.922   0.1% |
   diagonalize:                             30.588    30.588   0.2% |
   rotate_psi:                             601.580   601.580   4.1% |-|
  calc. matrices:                         4484.347  2405.982  16.2% |-----|
   Apply H:                               2078.364  2041.064  13.8% |-----|
    HMM T:                                  37.300    37.300   0.3% |
  diagonalize:                            1077.779  1077.779   7.3% |--|
  rotate_psi:                             1194.926  1194.926   8.1% |--|
 Density:                                  954.684     0.010   0.0% |
  Atomic density matrices:                   2.128     2.128   0.0% |
  Mix:                                     348.614   348.614   2.4% ||
  Multipole moments:                         0.183     0.183   0.0% |
  Pseudo density:                          603.750   603.741   4.1% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              545.066     2.843   0.0% |
  Atomic:                                   81.099    55.400   0.4% |
   XC Correction:                           25.699    25.699   0.2% |
  Calculate atomic Hamiltonians:           318.537   318.537   2.1% ||
  Communicate:                               0.430     0.430   0.0% |
  Poisson:                                   1.677     1.677   0.0% |
  XC 3D grid:                              140.480   140.480   0.9% |
 Orthonormalize:                            48.655     0.004   0.0% |
  calc_s_matrix:                             8.240     8.240   0.1% |
  inverse-cholesky:                          0.609     0.609   0.0% |
  projections:                              26.305    26.305   0.2% |
  rotate_psi_s:                             13.498    13.498   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      63.627    63.627   0.4% |
-------------------------------------------------------------------
Total:                                             14829.735 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 20:27:03 2023
