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

User:   lacmarco@node051.cluster
Date:   Wed Mar 22 19:41:16 2023
Arch:   x86_64
Pid:    48928
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: 222.02 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        
                   Au             Pd              
             Pd     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                APd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                AAu    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 Au     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 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 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 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 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 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 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     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 19:45:38  -174.730723
iter:   2 19:47:10  -164.028767  -1.27  -1.20
iter:   3 19:48:42  -163.525202  -1.60  -1.26
iter:   4 19:50:14  -177.985091  -1.08  -1.27
iter:   5 19:51:45  -153.829709  -0.73  -1.26
iter:   6 19:53:16  -145.064412  -1.42  -1.61
iter:   7 19:54:47  -137.950867  -1.76  -1.78
iter:   8 19:56:20  -136.411490  -2.24  -1.82
iter:   9 19:57:53  -136.335134  -2.21  -1.91
iter:  10 19:59:25  -135.169234  -2.55  -1.97
iter:  11 20:00:57  -134.897485  -2.59  -2.09
iter:  12 20:02:28  -134.821645c -3.06  -2.17
iter:  13 20:03:58  -134.696434c -3.37  -2.21
iter:  14 20:05:30  -134.539065c -2.85  -2.27
iter:  15 20:07:01  -134.674106c -3.45  -2.39
iter:  16 20:08:26  -134.596852c -3.41  -2.39
iter:  17 20:10:00  -134.489469c -3.89  -2.44
iter:  18 20:11:32  -134.470371c -3.55  -2.65
iter:  19 20:13:03  -134.470280c -4.07  -2.86
iter:  20 20:14:34  -134.465989c -4.45  -2.96
iter:  21 20:16:04  -134.464215c -4.63  -3.06
iter:  22 20:17:35  -134.469290c -4.95  -3.19
iter:  23 20:19:05  -134.464021c -4.88  -3.12
iter:  24 20:20:35  -134.461464c -5.44  -3.31
iter:  25 20:22:05  -134.460746c -5.48  -3.45
iter:  26 20:23:36  -134.460403c -5.54  -3.58
iter:  27 20:25:07  -134.460086c -5.79  -3.66
iter:  28 20:26:39  -134.459801c -5.99  -3.76
iter:  29 20:28:11  -134.459920c -6.29  -3.67
iter:  30 20:29:40  -134.459371c -6.12  -3.83
iter:  31 20:31:11  -134.459287c -6.32  -4.03c
iter:  32 20:32:41  -134.459321c -6.95  -4.18c
iter:  33 20:34:13  -134.459330c -7.02  -4.25c
iter:  34 20:35:34  -134.459299c -7.40  -4.31c
iter:  35 20:37:02  -134.459532c -7.09  -4.25c
iter:  36 20:38:32  -134.459394c -7.29  -4.26c
iter:  37 20:39:59  -134.459400c -7.83c -4.45c

Converged after 37 iterations.

Dipole moment: (-158.877331, -1.813655, 0.032789) |e|*Ang

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

Kinetic:       -227.009519
Potential:      +29.041640
External:        +0.000000
XC:             +68.152333
Entropy (-ST):   -2.532848
Local:           -3.377430
--------------------------
Free energy:   -135.725824
Extrapolated:  -134.459400

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43225    1.49743
  0   350     -0.41197    1.41738
  0   351     -0.37660    1.26144
  0   352     -0.34916    1.12971

  1   349     -0.37298    1.24451
  1   350     -0.34983    1.13301
  1   351     -0.32112    0.99027
  1   352     -0.31696    0.96947


Fermi level: -0.32307

No gap

Forces in eV/Ang:
  0 Pd    0.02509   -0.13662    0.32487
  1 Pd    0.05726    0.08532    0.39723
  2 Au    0.01620    0.09443   -0.42415
  3 Pd   -0.11171    0.09447   -0.12039
  4 Pd    0.22995    0.13945   -0.17141
  5 Au    0.05067   -0.15615   -0.60384
  6 Pd   -0.13498    0.23608   -0.08285
  7 Pd   -0.19858    0.13873    0.06140
  8 Pd   -0.07622    0.02659    0.12638
  9 Au    0.10735    0.07958    0.24088
 10 Pd    0.10455   -0.11863   -0.05446
 11 Pd    0.11200   -0.11962    0.33227
 12 Pd   -0.00484    0.02115   -0.10340
 13 Pd   -0.03482   -0.02683   -0.10266
 14 Pd   -0.03529    0.03703   -0.06252
 15 Au   -0.33647   -0.05771   -0.32179
 16 Pd    0.05552   -0.33772    0.10299
 17 Au    0.44058   -0.24481    0.38259
 18 Pd   -0.12787    0.05167    0.14650
 19 Pd    0.18383   -0.07777    0.08917
 20 Au    0.00385    0.24308    0.39208
 21 Pd   -0.02968   -0.06655    0.05383
 22 Pd    0.04556    0.07068   -0.44211
 23 Pd   -0.26805   -0.24438   -0.38462
 24 Pd   -0.07189   -0.04959    0.44623
 25 Pd    0.05567    0.02794    0.42796
 26 Au    0.01151   -0.16580   -0.55974
 27 Pd   -0.02213    0.04493    0.08958
 28 Pd    0.11780   -0.20802   -0.30561
 29 Pd    0.01639   -0.13281   -0.20148
 30 Pd   -0.05164   -0.06164    0.03019
 31 Pd   -0.20835    0.16068    0.04932
 32 Pd   -0.14539   -0.26204    0.16280
 33 Pd    0.16488    0.14094    0.02150
 34 Pd    0.15457   -0.06827   -0.07179
 35 Pd    0.01285    0.01365   -0.23532
 36 Pd   -0.04993    0.18194   -0.19189
 37 Pd   -0.06057   -0.04323   -0.22176
 38 Pd   -0.09194    0.30673   -0.33358
 39 Pd   -0.15960    0.10694   -0.27619
 40 Au    0.25963   -0.21254    0.29556
 41 Pd    0.32089   -0.06100   -0.02472
 42 Pd   -0.13842    0.06762    0.28331
 43 Pd   -0.14342    0.14562    0.17847
 44 Au   -0.06523    0.14254    0.60430
 45 Au   -0.20208   -0.00819    0.41406
 46 Pd    0.22253    0.20163   -0.36723

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283394   -0.013662   10.032487    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081798    2.207177   10.039723    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.589726    4.040292   10.776972    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781750    1.841651   10.807347    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.303881    3.678353   11.621632    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.490767    1.450149   11.578389    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960167    3.321576   12.449875    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158621    1.113196   12.464300    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682892    2.934185   13.290185    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906062    0.740839   13.301634    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393748    2.553223   14.091487    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599307    0.354479   14.130160    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075588    2.200760   14.905980    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277404   -0.002683   14.906054    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789392    1.835907   15.729454    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.554460    4.025078   15.703527    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491252    1.431992   16.565392    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.324944    3.639927   16.593352    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165692    1.104490   17.389129    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992049    3.290190   17.383397    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895713    0.757189   18.233074    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687546    2.924872   18.199249    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592663    0.373509   18.969042    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356488    2.540648   18.974791    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864069    4.392331   10.044623    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672012    6.598730   10.042796    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.179630    8.411559   10.763413    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381079    6.233987   10.828345    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.883038    8.040896   11.608212    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077711    5.849772   11.618625    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558874    7.689093   12.461179    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748016    5.512681   12.463092    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.266347    7.302613   13.293827    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502188    5.144265   13.279697    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.989122    6.955549   14.089754    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179764    4.765096   14.073401    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661451    6.614129   14.897130    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865201    4.392967   14.894143    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374099    6.260167   15.702348    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.162519    8.438834   15.708087    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.102035    5.841800   16.584649    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903347    8.055598   16.552621    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.755009    5.503375   17.402810    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.549695    7.709820   17.392326    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.479176    5.144426   18.254296    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.260678    7.327998   18.235272    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.995919    6.982539   18.976530    ( 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 20:42:22  -139.102542  -1.50
iter:   2 20:43:51  -157.769852  -1.48  -1.93
iter:   3 20:45:20  -137.250718  -2.04  -1.60
iter:   4 20:46:51  -135.116009  -2.48  -2.09
iter:   5 20:48:22  -134.937945  -3.02  -2.44
iter:   6 20:49:51  -134.866403c -3.13  -2.55
iter:   7 20:51:22  -134.835468c -3.77  -2.70
iter:   8 20:52:52  -134.805257c -3.85  -2.77
iter:   9 20:54:22  -134.804788c -4.26  -2.96
iter:  10 20:55:53  -134.798913c -4.69  -3.03
iter:  11 20:57:24  -134.797131c -4.58  -3.12
iter:  12 20:58:54  -134.797227c -4.79  -3.25
iter:  13 21:00:23  -134.797701c -5.25  -3.36
iter:  14 21:01:53  -134.798732c -5.34  -3.45
iter:  15 21:03:22  -134.797096c -5.25  -3.38
iter:  16 21:04:53  -134.796040c -5.57  -3.63
iter:  17 21:06:27  -134.796016c -5.86  -3.75
iter:  18 21:07:59  -134.795666c -6.14  -3.88
iter:  19 21:09:31  -134.795750c -6.27  -3.95
iter:  20 21:11:03  -134.795479c -6.41  -3.99
iter:  21 21:12:36  -134.795556c -6.53  -4.01c
iter:  22 21:14:07  -134.795395c -6.85  -4.11c
iter:  23 21:15:39  -134.795446c -7.02  -4.23c
iter:  24 21:17:10  -134.795349c -7.19  -4.25c
iter:  25 21:18:43  -134.795409c -7.28  -4.35c
iter:  26 21:20:15  -134.795320c -7.29  -4.37c
iter:  27 21:21:47  -134.795406c -7.54c -4.39c

Converged after 27 iterations.

Dipole moment: (-154.325164, -0.774819, 0.027886) |e|*Ang

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

Kinetic:       -238.704409
Potential:      +39.268328
External:        +0.000000
XC:             +69.222214
Entropy (-ST):   -2.518671
Local:           -3.322204
--------------------------
Free energy:   -136.054741
Extrapolated:  -134.795406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43989    1.47672
  0   350     -0.42564    1.41983
  0   351     -0.38484    1.23880
  0   352     -0.35969    1.11719

  1   349     -0.38525    1.24075
  1   350     -0.35945    1.11601
  1   351     -0.33222    0.98040
  1   352     -0.32673    0.95301


Fermi level: -0.33614

No gap

Forces in eV/Ang:
  0 Pd    0.06694   -0.12141    0.16968
  1 Pd    0.01532    0.01190    0.25293
  2 Au    0.06719   -0.02871   -0.09380
  3 Pd   -0.03668   -0.01921    0.04635
  4 Pd   -0.04187    0.07946   -0.15060
  5 Au   -0.15348    0.06119   -0.27310
  6 Pd   -0.01853    0.01038    0.06780
  7 Pd    0.04267   -0.03465    0.03094
  8 Pd    0.08435   -0.01973   -0.25088
  9 Au    0.00785   -0.09245   -0.25590
 10 Pd   -0.03603   -0.00032   -0.02303
 11 Pd    0.05252    0.04824   -0.03982
 12 Pd   -0.01881    0.05112   -0.04707
 13 Pd    0.00100    0.04143   -0.02904
 14 Pd   -0.03435   -0.06971    0.13378
 15 Au    0.15511    0.08759    0.16728
 16 Pd    0.03362    0.04652   -0.12612
 17 Au   -0.08809    0.14569    0.06879
 18 Pd    0.08085   -0.14295    0.10537
 19 Pd    0.22185   -0.09780    0.05993
 20 Au   -0.10852    0.01387    0.10274
 21 Pd    0.02550    0.06677   -0.06085
 22 Pd    0.00855    0.02691   -0.18493
 23 Pd   -0.22948   -0.16264   -0.17772
 24 Pd   -0.03652    0.00487    0.24135
 25 Pd    0.03806    0.01396    0.23491
 26 Au    0.09168   -0.06731   -0.10965
 27 Pd    0.03089   -0.00261    0.06230
 28 Pd   -0.08085    0.03035   -0.14794
 29 Pd   -0.06283    0.07946   -0.17039
 30 Pd   -0.04088    0.03325    0.08592
 31 Pd    0.01124   -0.01039    0.05919
 32 Pd    0.08934    0.04909   -0.15013
 33 Pd   -0.01980   -0.09008   -0.11284
 34 Pd   -0.03728    0.00618   -0.01101
 35 Pd   -0.01308    0.00404    0.05765
 36 Pd   -0.00085   -0.02574   -0.01283
 37 Pd   -0.11184    0.02192   -0.06562
 38 Pd   -0.01350   -0.06821    0.18002
 39 Pd   -0.00424   -0.03924    0.14744
 40 Au   -0.08845    0.01935    0.02343
 41 Pd   -0.07118   -0.02534   -0.08053
 42 Pd    0.14105   -0.05983    0.13293
 43 Pd    0.05056   -0.07598    0.11760
 44 Au   -0.07439    0.01225    0.06836
 45 Au   -0.03221    0.05927    0.08826
 46 Pd    0.13271    0.23375   -0.19370

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291793   -0.031534   10.061345    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085212    2.211013   10.080218    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.597897    4.039737   10.753936    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.774311    1.842186   10.809173    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.305743    3.691499   11.599407    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.474643    1.452639   11.529598    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954133    3.329604   12.455246    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157759    1.113242   12.469625    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690352    2.932695   13.265092    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.910071    0.732548   13.279282    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392647    2.549750   14.087270    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608570    0.356542   14.135220    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073293    2.207232   14.897590    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276509    0.001288   14.899752    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784433    1.828990   15.742976    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.562491    4.033445   15.713379    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496713    1.427542   16.553920    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.327610    3.649534   16.612318    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171254    1.089602   17.405449    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.022800    3.276729   17.392848    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.883386    0.765819   18.256206    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689609    2.930597   18.193834    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594962    0.378641   18.935040    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.322422    2.514928   18.943281    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.857801    4.391452   10.085210    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677986    6.601139   10.082116    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.190472    8.399041   10.734633    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383979    6.234990   10.838080    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.877184    8.038349   11.582404    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.070985    5.855033   11.593261    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.552693    7.691119   12.471902    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743269    5.516145   12.471305    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272375    7.300649   13.281336    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504695    5.138024   13.267387    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.989326    6.954280   14.086414    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178638    4.765955   14.073193    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.659907    6.616449   14.890101    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.850628    4.394227   14.880200    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369888    6.261233   15.713319    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157409    8.437434   15.716985    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.099418    5.837862   16.595895    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904484    8.050927   16.542675    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.767166    5.498476   17.426252    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.551335    7.705330   17.410975    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.468761    5.149959   18.279636    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.251133    7.334554   18.257381    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.017575    7.015170   18.943692    ( 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 21:24:01  -136.724583  -1.87
iter:   2 21:25:28  -140.444348  -1.96  -2.11
iter:   3 21:26:52  -136.325924  -2.34  -1.95
iter:   4 21:28:25  -135.015281  -3.08  -2.23
iter:   5 21:29:54  -134.972661  -3.41  -2.74
iter:   6 21:31:16  -134.940396c -3.88  -2.76
iter:   7 21:32:43  -134.931946c -4.25  -2.99
iter:   8 21:34:13  -134.930253c -4.37  -3.11
iter:   9 21:35:41  -134.929249c -4.79  -3.23
iter:  10 21:37:10  -134.936055c -4.95  -3.34
iter:  11 21:38:39  -134.927838c -5.10  -3.23
iter:  12 21:40:08  -134.927316c -5.01  -3.51
iter:  13 21:41:37  -134.927247c -5.74  -3.64
iter:  14 21:43:05  -134.927087c -5.82  -3.73
iter:  15 21:44:36  -134.926800c -5.67  -3.80
iter:  16 21:46:06  -134.926800c -6.08  -4.09c
iter:  17 21:47:35  -134.926685c -6.58  -4.13c
iter:  18 21:49:04  -134.926751c -6.84  -4.12c
iter:  19 21:50:33  -134.926743c -6.91  -4.19c
iter:  20 21:52:03  -134.926694c -6.93  -4.26c
iter:  21 21:53:33  -134.926734c -7.09  -4.34c
iter:  22 21:55:04  -134.926755c -7.30  -4.49c
iter:  23 21:56:34  -134.926724c -7.43c -4.60c

Converged after 23 iterations.

Dipole moment: (-153.609457, -0.280119, 0.022026) |e|*Ang

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

Kinetic:       -238.625877
Potential:      +39.049446
External:        +0.000000
XC:             +69.229846
Entropy (-ST):   -2.493946
Local:           -3.333166
--------------------------
Free energy:   -136.173697
Extrapolated:  -134.926724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44859    1.47115
  0   350     -0.43398    1.41243
  0   351     -0.39318    1.23030
  0   352     -0.37280    1.13183

  1   349     -0.39407    1.23451
  1   350     -0.36876    1.11194
  1   351     -0.34038    0.97055
  1   352     -0.33755    0.95639


Fermi level: -0.34628

No gap

Forces in eV/Ang:
  0 Pd    0.06913   -0.06716    0.06136
  1 Pd   -0.01170   -0.04675    0.08154
  2 Au    0.03676   -0.02455   -0.06625
  3 Pd   -0.00679   -0.02823   -0.02084
  4 Pd   -0.09408   -0.00708   -0.04676
  5 Au   -0.03196    0.03472   -0.09384
  6 Pd   -0.00817   -0.04310    0.15887
  7 Pd   -0.00121   -0.03845    0.02187
  8 Pd    0.05486   -0.00760   -0.04140
  9 Au   -0.00311   -0.04762   -0.05700
 10 Pd   -0.05271    0.05798   -0.05483
 11 Pd   -0.05594    0.08446   -0.15836
 12 Pd   -0.00177   -0.00947    0.05514
 13 Pd    0.06561   -0.00491    0.03969
 14 Pd    0.00568   -0.03741   -0.06112
 15 Au    0.05491    0.01772    0.01089
 16 Pd    0.03951    0.08712   -0.21240
 17 Au   -0.01161    0.05834   -0.00338
 18 Pd    0.04008   -0.01642    0.00854
 19 Pd    0.01351    0.02512   -0.02296
 20 Au   -0.06375   -0.02346    0.07060
 21 Pd   -0.00302    0.03801   -0.01818
 22 Pd   -0.04304    0.00236   -0.03976
 23 Pd   -0.08827   -0.06502   -0.00981
 24 Pd    0.01837    0.02269    0.05693
 25 Pd    0.03346   -0.01661    0.06678
 26 Au    0.06582   -0.00618   -0.07275
 27 Pd    0.02124   -0.02189   -0.01225
 28 Pd   -0.06674    0.06568   -0.03644
 29 Pd   -0.03420    0.07243   -0.05239
 30 Pd   -0.02829    0.08721    0.11117
 31 Pd    0.05184   -0.03964    0.07516
 32 Pd    0.06662    0.07926   -0.04013
 33 Pd   -0.04657   -0.07893   -0.00437
 34 Pd   -0.08316    0.04889   -0.00197
 35 Pd   -0.07969    0.03240    0.07321
 36 Pd    0.02256   -0.09031    0.08041
 37 Pd    0.05248   -0.01125    0.08619
 38 Pd    0.01899   -0.06270    0.12955
 39 Pd    0.03194   -0.03288    0.07154
 40 Au   -0.05120    0.00465   -0.01557
 41 Pd   -0.09550   -0.01221   -0.13601
 42 Pd    0.06115   -0.03160    0.00167
 43 Pd    0.04441   -0.07149    0.02489
 44 Au    0.00186   -0.00221    0.05053
 45 Au    0.03722   -0.00607    0.06616
 46 Pd    0.05141    0.13144   -0.03621

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304092   -0.047690   10.082313    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085305    2.206709   10.108174    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605478    4.037484   10.732455    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769775    1.839712   10.805049    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.296323    3.696027   11.584440    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.466531    1.455967   11.494763    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949455    3.329071   12.477765    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154554    1.109831   12.474991    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698970    2.931604   13.254305    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.912233    0.724767   13.268668    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386448    2.555253   14.077688    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604823    0.367232   14.119111    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072356    2.207952   14.901583    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284959    0.001295   14.902157    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783390    1.822408   15.737190    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.567595    4.037371   15.713021    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504502    1.433766   16.522546    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.332925    3.656838   16.622367    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176562    1.084014   17.413119    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.035590    3.275513   17.393445    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.871188    0.768297   18.277869    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689325    2.936523   18.190588    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590202    0.381355   18.914050    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.297083    2.495432   18.927970    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.857666    4.393691   10.110439    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685069    6.599860   10.108124    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.202776    8.392455   10.708776    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387423    6.232830   10.840260    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867924    8.043919   11.566019    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064612    5.864717   11.576233    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546335    7.703003   12.490785    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746302    5.513800   12.484740    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281275    7.307514   13.274644    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501181    5.127280   13.263755    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.979923    6.959817   14.084222    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167360    4.770914   14.080061    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661942    6.607003   14.896749    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853184    4.392382   14.885369    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370112    6.257075   15.729705    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158247    8.433963   15.725503    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.095210    5.834449   16.600926    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.895954    8.047095   16.520603    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777054    5.493684   17.436815    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.555969    7.696166   17.422014    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.465288    5.153156   18.302082    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.250912    7.335359   18.278457    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.033761    7.045226   18.924572    ( 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 21:58:45  -135.477722  -2.14
iter:   2 22:00:14  -140.729439  -2.29  -2.39
iter:   3 22:01:44  -135.217142  -2.72  -1.90
iter:   4 22:03:12  -135.007284  -3.41  -2.59
iter:   5 22:04:40  -134.998578c -3.99  -2.98
iter:   6 22:06:08  -134.992274c -4.28  -3.06
iter:   7 22:07:37  -134.990445c -4.36  -3.17
iter:   8 22:09:07  -134.994027c -4.80  -3.32
iter:   9 22:10:37  -134.992698c -4.97  -3.31
iter:  10 22:12:08  -134.989598c -5.19  -3.36
iter:  11 22:13:38  -134.989067c -5.31  -3.51
iter:  12 22:15:08  -134.988220c -5.51  -3.69
iter:  13 22:16:38  -134.988079c -5.90  -3.79
iter:  14 22:18:09  -134.988153c -6.14  -3.85
iter:  15 22:19:39  -134.987991c -6.23  -3.89
iter:  16 22:21:07  -134.987798c -6.25  -3.86
iter:  17 22:22:36  -134.987821c -6.40  -4.04c
iter:  18 22:24:05  -134.987694c -6.70  -4.17c
iter:  19 22:25:36  -134.987705c -6.96  -4.27c
iter:  20 22:27:08  -134.987792c -7.03  -4.34c
iter:  21 22:28:39  -134.987696c -7.18  -4.32c
iter:  22 22:30:10  -134.987726c -7.35  -4.35c
iter:  23 22:31:39  -134.987776c -7.58c -4.46c

Converged after 23 iterations.

Dipole moment: (-153.713943, 0.446931, 0.023062) |e|*Ang

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

Kinetic:       -238.353594
Potential:      +38.651048
External:        +0.000000
XC:             +69.282663
Entropy (-ST):   -2.474679
Local:           -3.330553
--------------------------
Free energy:   -136.225116
Extrapolated:  -134.987776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45752    1.46924
  0   350     -0.44209    1.40696
  0   351     -0.40180    1.22650
  0   352     -0.38678    1.15416

  1   349     -0.40214    1.22812
  1   350     -0.37893    1.11564
  1   351     -0.35111    0.97704
  1   352     -0.34407    0.94192


Fermi level: -0.35570

No gap

Forces in eV/Ang:
  0 Pd    0.04063   -0.03855    0.00769
  1 Pd   -0.01275   -0.03178    0.02331
  2 Au   -0.01283   -0.01545   -0.04040
  3 Pd   -0.00134    0.00859   -0.03315
  4 Pd   -0.03079   -0.02158    0.00496
  5 Au    0.02648   -0.00161   -0.03496
  6 Pd   -0.02872   -0.00698    0.10771
  7 Pd   -0.00636   -0.01318    0.03122
  8 Pd    0.00065   -0.00929   -0.04521
  9 Au   -0.04928    0.01590   -0.01927
 10 Pd    0.01931    0.03635   -0.07542
 11 Pd   -0.01919    0.00741   -0.13537
 12 Pd   -0.01744   -0.02188    0.06329
 13 Pd    0.02697   -0.02944    0.04713
 14 Pd    0.01126   -0.01302   -0.02871
 15 Au    0.03628   -0.02332    0.03065
 16 Pd    0.00617    0.01308   -0.12233
 17 Au   -0.03596   -0.01921    0.00818
 18 Pd   -0.01729    0.02072   -0.01298
 19 Pd   -0.02446    0.02480   -0.02791
 20 Au   -0.01583    0.04593   -0.00480
 21 Pd   -0.02651   -0.01397   -0.04794
 22 Pd   -0.03207    0.00380   -0.08088
 23 Pd   -0.00801   -0.02194    0.00819
 24 Pd    0.01637    0.00642    0.02880
 25 Pd    0.01934   -0.00588    0.02813
 26 Au    0.02689    0.01647   -0.04728
 27 Pd    0.01033   -0.01720    0.00915
 28 Pd   -0.00153    0.01657   -0.01519
 29 Pd    0.00064   -0.00127    0.02448
 30 Pd   -0.01476    0.02749    0.08293
 31 Pd    0.01866   -0.00564    0.06128
 32 Pd   -0.01302    0.02138   -0.01362
 33 Pd   -0.01517    0.03184   -0.01266
 34 Pd   -0.02595   -0.02606   -0.02823
 35 Pd   -0.04498    0.02960    0.01458
 36 Pd    0.00634    0.00234    0.05949
 37 Pd    0.02864    0.01094    0.09000
 38 Pd    0.01535   -0.02278    0.07124
 39 Pd    0.01698   -0.01854    0.05515
 40 Au    0.01698    0.02602    0.00327
 41 Pd   -0.00490    0.03769   -0.10398
 42 Pd   -0.00049    0.02126   -0.02161
 43 Pd   -0.01040    0.00291   -0.01286
 44 Au    0.03554   -0.04186    0.02819
 45 Au    0.04800   -0.02838    0.03970
 46 Pd    0.03465    0.02246    0.01245

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317282   -0.064191   10.098436    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084088    2.200773   10.131970    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.607977    4.034351   10.711376    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.765967    1.840560   10.797769    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.288701    3.697189   11.574607    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.464977    1.456848   11.463975    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941291    3.330047   12.505101    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151216    1.106871   12.483418    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703577    2.929511   13.238860    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906272    0.723063   13.258430    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387253    2.562347   14.060568    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602173    0.372714   14.092743    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068742    2.205875   14.911657    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292541   -0.002919   14.909306    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783807    1.816571   15.732127    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.575512    4.036377   15.718123    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509880    1.436311   16.488232    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.331605    3.657333   16.632630    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176355    1.082785   17.417536    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.042835    3.276454   17.391123    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.861522    0.779220   18.291588    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685134    2.937397   18.180804    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583607    0.384250   18.884722    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.278463    2.478473   18.916075    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858914    4.395306   10.134211    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692369    6.598896   10.131824    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.214093    8.389605   10.683241    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390916    6.229504   10.844643    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863350    8.047617   11.551173    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061018    5.868852   11.568054    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540059    7.712468   12.513965    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748918    5.513163   12.501815    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283257    7.312400   13.268263    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498375    5.127524   13.258238    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972499    6.957402   14.077884    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155261    4.777966   14.084252    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663347    6.604608   14.907164    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856200    4.393415   14.898832    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371602    6.253125   15.748470    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.159823    8.429737   15.738290    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.096865    5.835695   16.606659    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893154    8.050572   16.492843    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782525    5.494605   17.442797    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.555881    7.692695   17.428372    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.467590    5.149227   18.322726    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.256153    7.332155   18.299057    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.050632    7.067626   18.911636    ( 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 22:33:50  -135.078036  -2.17
iter:   2 22:35:21  -135.168548  -3.05  -2.79
iter:   3 22:36:51  -135.115179c -3.43  -2.64
iter:   4 22:38:21  -135.021092c -3.90  -2.70
iter:   5 22:39:52  -135.018038c -4.25  -3.07
iter:   6 22:41:23  -135.015657c -4.49  -3.16
iter:   7 22:42:46  -135.014964c -4.54  -3.25
iter:   8 22:44:12  -135.015039c -4.82  -3.44
iter:   9 22:45:40  -135.020672c -5.02  -3.55
iter:  10 22:47:07  -135.014025c -5.22  -3.25
iter:  11 22:48:33  -135.013570c -5.47  -3.65
iter:  12 22:49:57  -135.012830c -5.60  -3.72
iter:  13 22:51:22  -135.012825c -5.96  -3.88
iter:  14 22:52:48  -135.012708c -6.20  -3.94
iter:  15 22:54:14  -135.012867c -6.04  -4.02c
iter:  16 22:55:41  -135.012627c -6.30  -3.83
iter:  17 22:57:09  -135.012557c -6.70  -4.13c
iter:  18 22:58:37  -135.012446c -6.75  -4.26c
iter:  19 23:00:04  -135.012488c -7.02  -4.35c
iter:  20 23:01:30  -135.012485c -7.20  -4.44c
iter:  21 23:02:59  -135.012488c -7.27  -4.49c
iter:  22 23:04:26  -135.012556c -7.49c -4.43c

Converged after 22 iterations.

Dipole moment: (-153.127887, 1.793402, 0.025063) |e|*Ang

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

Kinetic:       -238.367020
Potential:      +38.625672
External:        +0.000000
XC:             +69.275390
Entropy (-ST):   -2.458181
Local:           -3.317508
--------------------------
Free energy:   -136.241647
Extrapolated:  -135.012556

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46546    1.46809
  0   350     -0.44931    1.40272
  0   351     -0.40893    1.22127
  0   352     -0.39925    1.17477

  1   349     -0.41019    1.22727
  1   350     -0.38827    1.12107
  1   351     -0.36134    0.98704
  1   352     -0.34857    0.92332


Fermi level: -0.36393

No gap

Forces in eV/Ang:
  0 Pd    0.00384   -0.00290   -0.02055
  1 Pd   -0.00628   -0.00325   -0.02186
  2 Au   -0.02157   -0.00220   -0.00078
  3 Pd    0.00595    0.02403   -0.02119
  4 Pd    0.01892   -0.02652    0.04301
  5 Au    0.05564   -0.02839    0.00497
  6 Pd   -0.01846    0.01953    0.02250
  7 Pd   -0.00725   -0.01000    0.02439
  8 Pd   -0.03335    0.01656    0.01315
  9 Au   -0.05248    0.02231    0.03408
 10 Pd    0.03226    0.00918   -0.04409
 11 Pd   -0.01145   -0.01773   -0.07294
 12 Pd   -0.01999   -0.01913    0.05630
 13 Pd   -0.00517   -0.02792    0.03001
 14 Pd    0.00752    0.01236   -0.05240
 15 Au    0.00687   -0.02235   -0.03923
 16 Pd   -0.01241   -0.02838   -0.02615
 17 Au   -0.00311   -0.01982   -0.01770
 18 Pd   -0.04172    0.00771   -0.01281
 19 Pd   -0.08178    0.04231   -0.02340
 20 Au   -0.00275    0.02431   -0.04571
 21 Pd   -0.01615   -0.02355   -0.04213
 22 Pd   -0.01971    0.01571   -0.07210
 23 Pd    0.05045    0.01039    0.02820
 24 Pd    0.00349   -0.01144    0.00672
 25 Pd    0.00850   -0.00405   -0.00463
 26 Au    0.00339    0.00405   -0.00098
 27 Pd   -0.00045   -0.01136    0.00736
 28 Pd    0.03411   -0.01230    0.02309
 29 Pd    0.02195   -0.04146    0.07987
 30 Pd    0.01845   -0.02371   -0.01018
 31 Pd    0.00143   -0.00003    0.02604
 32 Pd   -0.04892    0.00526    0.03718
 33 Pd   -0.02467    0.06958    0.02742
 34 Pd   -0.00133   -0.02734   -0.02566
 35 Pd    0.00025    0.01122    0.01509
 36 Pd    0.01285    0.02970    0.03341
 37 Pd    0.01964    0.00455    0.05361
 38 Pd    0.01376    0.00232    0.00859
 39 Pd    0.01071   -0.00558    0.00028
 40 Au    0.01796    0.01440    0.00166
 41 Pd    0.02454    0.04529   -0.03510
 42 Pd   -0.01244    0.04714   -0.03342
 43 Pd    0.00269    0.02608   -0.02700
 44 Au    0.03106   -0.03083   -0.00155
 45 Au    0.03007   -0.01469    0.00444
 46 Pd   -0.00164   -0.04597    0.02824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319915   -0.067102   10.098521    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083133    2.199304   10.133149    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.606388    4.033273   10.708869    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.766198    1.842837   10.794911    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.288641    3.694441   11.577564    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.469911    1.454649   11.460396    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938457    3.331589   12.512217    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150613    1.104769   12.487214    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701332    2.930877   13.236873    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899630    0.724460   13.258998    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390190    2.564784   14.053408    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600271    0.372382   14.079849    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066052    2.203657   14.919336    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293346   -0.006264   14.913757    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784639    1.816628   15.726158    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.578886    4.034413   15.715913    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509428    1.434935   16.479285    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.329743    3.656693   16.631407    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172627    1.082678   17.416855    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.035430    3.281069   17.388228    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.859231    0.782598   18.288277    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683023    2.935576   18.174566    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580359    0.386285   18.873269    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.280806    2.477020   18.917719    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859549    4.394511   10.138204    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694409    6.598244   10.134642    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.216562    8.389736   10.680357    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391586    6.227635   10.845975    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865541    8.047667   11.551710    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062479    5.865866   11.575170    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541083    7.711800   12.516590    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750172    5.512475   12.507283    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279234    7.314772   13.270337    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494657    5.134000   13.260012    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970502    6.954582   14.074420    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153290    4.780212   14.087553    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665144    6.606543   14.912868    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858662    4.394154   14.906978    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373525    6.251610   15.753868    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161680    8.428042   15.741473    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.097811    5.837969   16.606918    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893968    8.055873   16.484609    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783061    5.499271   17.439850    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556929    7.694082   17.426458    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.471086    5.145136   18.324351    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.260562    7.330399   18.301902    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.052871    7.066631   18.912905    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:06:31  -135.232293  -3.03
iter:   2 23:07:56  -137.595753  -2.70  -2.58
iter:   3 23:09:25  -135.025963  -3.12  -2.05
iter:   4 23:10:51  -135.021901  -4.30  -3.26
iter:   5 23:12:17  -135.021981c -4.89  -3.39
iter:   6 23:13:41  -135.020699c -5.37  -3.44
iter:   7 23:15:05  -135.020297c -5.45  -3.58
iter:   8 23:16:31  -135.020156c -5.59  -3.74
iter:   9 23:17:57  -135.020392c -5.95  -3.85
iter:  10 23:19:24  -135.019956c -6.17  -3.89
iter:  11 23:20:50  -135.019927c -6.18  -4.03c
iter:  12 23:22:16  -135.019982c -6.32  -4.13c
iter:  13 23:23:42  -135.019805c -6.81  -4.11c
iter:  14 23:25:10  -135.019748c -7.10  -4.34c
iter:  15 23:26:37  -135.019802c -7.22  -4.46c
iter:  16 23:28:03  -135.019703c -7.00  -4.44c
iter:  17 23:29:28  -135.019742c -7.64c -4.70c

Converged after 17 iterations.

Dipole moment: (-152.689237, 2.262977, 0.026377) |e|*Ang

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

Kinetic:       -238.037232
Potential:      +38.356333
External:        +0.000000
XC:             +69.206500
Entropy (-ST):   -2.458285
Local:           -3.316199
--------------------------
Free energy:   -136.248884
Extrapolated:  -135.019742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46762    1.47178
  0   350     -0.45138    1.40626
  0   351     -0.40997    1.22040
  0   352     -0.40131    1.17885

  1   349     -0.41211    1.23058
  1   350     -0.38984    1.12283
  1   351     -0.36322    0.99031
  1   352     -0.34892    0.91900


Fermi level: -0.36515

No gap

Forces in eV/Ang:
  0 Pd    0.00725    0.00242   -0.02490
  1 Pd   -0.00028    0.00508   -0.01545
  2 Au    0.00030   -0.00549    0.01915
  3 Pd    0.00932    0.00744    0.00681
  4 Pd    0.01493   -0.00803    0.03766
  5 Au    0.02389   -0.00735    0.00607
  6 Pd   -0.00335    0.00733   -0.00716
  7 Pd    0.00210   -0.00509   -0.00074
  8 Pd   -0.02229    0.00976    0.01301
  9 Au   -0.02286    0.01417    0.01964
 10 Pd    0.00435   -0.00558   -0.01186
 11 Pd   -0.00460   -0.00611   -0.02477
 12 Pd   -0.00847   -0.00762    0.02151
 13 Pd   -0.01691   -0.00793    0.00422
 14 Pd   -0.00428    0.02234   -0.03464
 15 Au   -0.00189   -0.00983   -0.03604
 16 Pd   -0.00460   -0.00817    0.00869
 17 Au   -0.00812   -0.01338   -0.01218
 18 Pd   -0.03012   -0.00546    0.00377
 19 Pd   -0.04502    0.02018    0.00171
 20 Au   -0.00172    0.00514   -0.04290
 21 Pd   -0.00517   -0.00110   -0.03519
 22 Pd   -0.01264    0.01517   -0.03222
 23 Pd    0.03169    0.00309    0.01448
 24 Pd   -0.00669   -0.00646    0.00106
 25 Pd   -0.00394   -0.00877   -0.01518
 26 Au    0.00347   -0.01367    0.01804
 27 Pd    0.01098   -0.01124    0.00590
 28 Pd    0.01775   -0.01214    0.02150
 29 Pd    0.00887   -0.02132    0.06046
 30 Pd    0.01938   -0.02552   -0.03721
 31 Pd   -0.00245   -0.00213    0.00088
 32 Pd   -0.02718   -0.00792    0.03542
 33 Pd   -0.00847    0.03126    0.02107
 34 Pd    0.00529   -0.00444   -0.00086
 35 Pd    0.01100   -0.00020    0.01608
 36 Pd    0.00247    0.02276    0.00449
 37 Pd    0.00496    0.00063    0.01115
 38 Pd    0.01145    0.00812   -0.00283
 39 Pd    0.00322   -0.00200   -0.01267
 40 Au    0.01102    0.01857    0.00349
 41 Pd    0.00358    0.01501    0.00555
 42 Pd    0.00319    0.02665   -0.01688
 43 Pd    0.01764    0.00942    0.00103
 44 Au    0.00993   -0.00996   -0.01335
 45 Au    0.00728   -0.00518   -0.00331
 46 Pd   -0.00167   -0.02350    0.01415

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320770   -0.065688   10.091688    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082567    2.199584   10.127184    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605397    4.031933   10.714465    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768535    1.844355   10.795898    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290617    3.691460   11.586142    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.475504    1.453275   11.465586    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938101    3.332129   12.511817    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151710    1.103121   12.487414    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696912    2.932754   13.239098    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.893784    0.727343   13.262415    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391582    2.564717   14.050572    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598669    0.371150   14.072302    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064166    2.201652   14.924973    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290569   -0.008332   14.915904    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784462    1.820532   15.719460    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.580203    4.032200   15.710652    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507849    1.434289   16.480006    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.326060    3.654726   16.626836    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167015    1.082216   17.415984    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.024468    3.286038   17.387219    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.859296    0.783036   18.277601    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681766    2.934750   18.167570    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577604    0.388669   18.868816    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.289459    2.479642   18.923312    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859053    4.393371   10.135510    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693582    6.596616   10.129147    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.216784    8.388838   10.686538    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393313    6.225332   10.846583    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869083    8.046275   11.557786    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064670    5.861608   11.588665    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.545061    7.707147   12.510005    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750793    5.511436   12.507697    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.273870    7.314741   13.276476    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491927    5.140737   13.264161    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970778    6.953163   14.073875    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155126    4.780400   14.091404    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666090    6.610407   14.915481    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860449    4.394663   14.911580    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376220    6.251599   15.754853    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163294    8.427134   15.740617    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.099113    5.842498   16.605942    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894002    8.060084   16.484940    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783410    5.504750   17.434354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.560212    7.695970   17.424499    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.474163    5.141744   18.318693    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.263753    7.328998   18.298964    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.051010    7.059620   18.918520    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:31:33  -135.220917  -2.96
iter:   2 23:32:59  -136.317812  -2.87  -2.58
iter:   3 23:34:23  -135.156946  -3.20  -2.19
iter:   4 23:35:48  -135.028212  -4.10  -2.66
iter:   5 23:37:14  -135.022298c -4.97  -3.23
iter:   6 23:38:41  -135.021389c -5.09  -3.43
iter:   7 23:40:05  -135.021130c -5.31  -3.58
iter:   8 23:41:18  -135.021221c -5.56  -3.70
iter:   9 23:42:34  -135.021356c -6.03  -3.84
iter:  10 23:43:55  -135.021763c -5.93  -3.90
iter:  11 23:45:17  -135.021043c -6.05  -3.69
iter:  12 23:46:37  -135.021083c -6.31  -4.12c
iter:  13 23:47:58  -135.020973c -6.79  -4.16c
iter:  14 23:49:18  -135.020970c -7.12  -4.30c
iter:  15 23:50:40  -135.020997c -7.14  -4.37c
iter:  16 23:52:01  -135.020939c -6.95  -4.45c
iter:  17 23:53:22  -135.020975c -7.31  -4.30c
iter:  18 23:54:43  -135.020989c -7.80c -4.65c

Converged after 18 iterations.

Dipole moment: (-152.513323, 2.362909, 0.026942) |e|*Ang

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

Kinetic:       -237.520525
Potential:      +37.955692
External:        +0.000000
XC:             +69.094295
Entropy (-ST):   -2.463867
Local:           -3.318518
--------------------------
Free energy:   -136.252923
Extrapolated:  -135.020989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46676    1.47724
  0   350     -0.45038    1.41155
  0   351     -0.40794    1.22156
  0   352     -0.39847    1.17609

  1   349     -0.41006    1.23163
  1   350     -0.38733    1.12165
  1   351     -0.36074    0.98930
  1   352     -0.34692    0.92036


Fermi level: -0.36288

No gap

Forces in eV/Ang:
  0 Pd    0.01687   -0.01028   -0.00642
  1 Pd    0.00644   -0.00110    0.01479
  2 Au    0.01671    0.00019    0.01375
  3 Pd    0.00325   -0.01628    0.01687
  4 Pd    0.00410    0.00934    0.01439
  5 Au   -0.00362   -0.00144   -0.01638
  6 Pd   -0.00258   -0.00763    0.00055
  7 Pd    0.00296   -0.00516   -0.01075
  8 Pd   -0.00068   -0.00214   -0.00674
  9 Au    0.00490   -0.01019   -0.00991
 10 Pd   -0.01075   -0.01346    0.00468
 11 Pd    0.00521    0.00036    0.00549
 12 Pd   -0.00779   -0.00217   -0.01087
 13 Pd   -0.01631    0.00712   -0.02086
 14 Pd   -0.00767    0.01088   -0.00677
 15 Au   -0.00330    0.01469   -0.01301
 16 Pd   -0.00496   -0.00009   -0.00935
 17 Au   -0.00345    0.00619   -0.00068
 18 Pd   -0.00242   -0.01474    0.01449
 19 Pd    0.00577   -0.00056    0.01886
 20 Au   -0.00731   -0.00064   -0.02335
 21 Pd    0.00230    0.01765   -0.02812
 22 Pd   -0.00564    0.01312   -0.01589
 23 Pd   -0.01681   -0.00885   -0.01046
 24 Pd   -0.00823   -0.00032    0.01505
 25 Pd   -0.00009   -0.01189    0.00106
 26 Au    0.01081   -0.01768    0.01835
 27 Pd    0.01500   -0.00946    0.00474
 28 Pd   -0.00367   -0.00252    0.00209
 29 Pd   -0.00634    0.00449    0.01888
 30 Pd    0.00405   -0.00324   -0.02288
 31 Pd    0.00010    0.00345   -0.00367
 32 Pd    0.00092   -0.00682    0.01405
 33 Pd    0.00965   -0.00724    0.00292
 34 Pd    0.00943    0.01809    0.01263
 35 Pd    0.00234   -0.00849    0.01577
 36 Pd   -0.00448    0.01455   -0.01554
 37 Pd   -0.00994    0.00736   -0.01069
 38 Pd   -0.00284    0.00353   -0.00131
 39 Pd   -0.01134    0.00910   -0.01429
 40 Au    0.00072   -0.00367    0.00660
 41 Pd    0.00192    0.00264   -0.00135
 42 Pd    0.01747    0.00235   -0.00051
 43 Pd    0.00591   -0.00425    0.02061
 44 Au   -0.00940    0.00281   -0.00048
 45 Au   -0.00694    0.00311    0.01675
 46 Pd    0.00854    0.01990   -0.00836

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    47.173    47.173   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    188.948   188.948   1.2% |
Hamiltonian:                                31.732     0.175   0.0% |
 Atomic:                                     6.257     5.142   0.0% |
  XC Correction:                             1.115     1.115   0.0% |
 Calculate atomic Hamiltonians:             18.203    18.203   0.1% |
 Communicate:                                0.029     0.029   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.094     0.094   0.0% |
 XC 3D grid:                                 6.972     6.972   0.0% |
LCAO initialization:                       147.742     0.409   0.0% |
 LCAO eigensolver:                           8.621     0.004   0.0% |
  Calculate projections:                     0.070     0.070   0.0% |
  DenseAtomicCorrection:                     0.058     0.058   0.0% |
  Distribute overlap matrix:                 0.020     0.020   0.0% |
  Orbital Layouts:                           0.766     0.766   0.0% |
  Potential matrix:                          7.616     7.616   0.0% |
  Sum over cells:                            0.086     0.086   0.0% |
 LCAO to grid:                             136.826   136.826   0.9% |
 Set positions (LCAO WFS):                   1.887     0.362   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.101     1.101   0.0% |
  ST tci:                                    0.354     0.354   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                1.151     1.151   0.0% |
Redistribute:                                0.070     0.070   0.0% |
SCF-cycle:                               14750.438   266.001   1.7% ||
 Davidson:                               12600.781  2205.026  14.5% |-----|
  Apply H:                                1280.984  1252.381   8.2% |--|
   HMM T:                                   28.603    28.603   0.2% |
  Subspace diag:                          2090.137     0.059   0.0% |
   calc_h_matrix:                         1580.501   330.645   2.2% ||
    Apply H:                              1249.856  1220.352   8.0% |--|
     HMM T:                                 29.504    29.504   0.2% |
   diagonalize:                             36.717    36.717   0.2% |
   rotate_psi:                             472.859   472.859   3.1% ||
  calc. matrices:                         4463.096  1957.837  12.9% |----|
   Apply H:                               2505.259  2448.730  16.1% |-----|
    HMM T:                                  56.530    56.530   0.4% |
  diagonalize:                            1758.621  1758.621  11.5% |----|
  rotate_psi:                              802.917   802.917   5.3% |-|
 Density:                                 1197.820     0.014   0.0% |
  Atomic density matrices:                   3.023     3.023   0.0% |
  Mix:                                     520.629   520.629   3.4% ||
  Multipole moments:                         0.193     0.193   0.0% |
  Pseudo density:                          673.961   673.950   4.4% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              644.832     3.898   0.0% |
  Atomic:                                   78.107    53.950   0.4% |
   XC Correction:                           24.157    24.157   0.2% |
  Calculate atomic Hamiltonians:           404.848   404.848   2.7% ||
  Communicate:                               0.201     0.201   0.0% |
  Poisson:                                   1.847     1.847   0.0% |
  XC 3D grid:                              155.931   155.931   1.0% |
 Orthonormalize:                            41.004     0.004   0.0% |
  calc_s_matrix:                             6.713     6.713   0.0% |
  inverse-cholesky:                          0.621     0.621   0.0% |
  projections:                              23.172    23.172   0.2% |
  rotate_psi_s:                             10.493    10.493   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      65.160    65.160   0.4% |
-------------------------------------------------------------------
Total:                                             15232.417 100.0%

Memory usage: 1.28 GiB
Date: Wed Mar 22 23:55:09 2023
