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

User:   lacmarco@node439.cluster
Date:   Mon Mar 27 11:56:10 2023
Arch:   x86_64
Pid:    39810
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: -13198383.377742

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): 54566, 54666
  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: 54*54*125 grid
  Fine grid: 108*108*250 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 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.61 MiB
  Calculator: 1144.94 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1033.97 MiB
      Arrays psit_nG: 477.96 MiB
      Eigensolver: 532.25 MiB
      Projections: 4.96 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 63
Number of atomic orbitals: 720
Number of bands in calculation: 573
Number of valence electrons: 948
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Au     Pd               
                 Au     Pd    Pd     PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    APd    Pd     Pd            
       Pd     Pd    PPd    PPd    Pd     Au                 
                          Au     Au     Pd     Pd           
               Pd    PPd    PAu    PPd    Pd                
                                                            
                Pd    APd    PPd    PPd    Pd               
           Pd    PAu    PPd    PAu    Pd                    
                                                            
            Pd     Au     Pd     Pd                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:04:30  -235.392801
iter:   2 12:07:38  -218.394824  -1.33  -1.20
iter:   3 12:10:49  -202.589530  -1.26  -1.27
iter:   4 12:14:00  -191.108117  -0.70  -1.37
iter:   5 12:17:14  -195.121580  -1.65  -1.71
iter:   6 12:20:30  -185.704047  -2.02  -1.70
iter:   7 12:23:46  -184.009727  -2.33  -1.83
iter:   8 12:26:59  -183.001623  -2.46  -1.92
iter:   9 12:30:12  -182.230284  -2.49  -2.00
iter:  10 12:33:24  -182.004283  -2.73  -2.09
iter:  11 12:36:42  -182.017876c -3.04  -2.18
iter:  12 12:39:55  -181.949037c -3.06  -2.23
iter:  13 12:43:09  -181.560189c -3.19  -2.26
iter:  14 12:46:20  -181.476331c -3.15  -2.39
iter:  15 12:49:37  -181.331564c -3.47  -2.53
iter:  16 12:52:55  -181.268937c -3.77  -2.59
iter:  17 12:56:10  -181.272151c -4.09  -2.75
iter:  18 12:59:26  -181.247460c -4.29  -2.80
iter:  19 13:04:32  -181.237559c -4.20  -2.88
iter:  20 13:07:43  -181.223742c -4.06  -2.97
iter:  21 13:10:56  -181.222543c -4.88  -3.15
iter:  22 13:14:11  -181.216499c -4.85  -3.18
iter:  23 13:17:24  -181.216807c -5.08  -3.31
iter:  24 13:20:37  -181.219123c -5.20  -3.35
iter:  25 13:23:49  -181.214881c -5.52  -3.31
iter:  26 13:27:04  -181.214964c -5.65  -3.48
iter:  27 13:30:15  -181.214900c -5.42  -3.57
iter:  28 13:33:28  -181.214582c -6.17  -3.67
iter:  29 13:36:40  -181.214606c -6.34  -3.73
iter:  30 13:39:39  -181.214648c -6.08  -3.82
iter:  31 13:42:23  -181.214728c -6.33  -3.83
iter:  32 13:45:41  -181.214524c -6.35  -3.85
iter:  33 13:48:55  -181.214396c -6.59  -4.11c
iter:  34 13:52:09  -181.214389c -6.43  -4.27c
iter:  35 13:55:25  -181.214322c -7.17  -4.33c
iter:  36 13:58:38  -181.214270c -7.65c -4.58c

Converged after 36 iterations.

Dipole moment: (-32.490421, -2.357822, 0.070685) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -304.157220
Potential:      +33.413005
External:        +0.000000
XC:             +96.002004
Entropy (-ST):   -3.603372
Local:           -4.670373
--------------------------
Free energy:   -183.015957
Extrapolated:  -181.214270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50993    1.42591
  0   473     -0.49089    1.34493
  0   474     -0.48727    1.32888
  0   475     -0.46748    1.23796

  1   472     -0.45106    1.15915
  1   473     -0.44481    1.12856
  1   474     -0.42175    1.01397
  1   475     -0.41001    0.95529


Fermi level: -0.41896

No gap

Forces in eV/Ang:
  0 Pd   -0.27550   -0.04149   -0.24478
  1 Au   -0.10782    0.29904   -0.63292
  2 Au    0.24315   -0.24262   -0.66458
  3 Pd    0.20994    0.14430    0.03996
  4 Pd   -0.08192    0.22231   -0.07165
  5 Pd    0.05069   -0.01324    0.09489
  6 Pd    0.13900    0.25234    0.15484
  7 Au   -0.04751    0.10680    0.45461
  8 Pd   -0.07083    0.08454    0.09848
  9 Pd   -0.03845    0.07071    0.16756
 10 Au   -0.11381    0.15685    0.25036
 11 Pd   -0.15296    0.07062    0.16091
 12 Pd   -0.09085   -0.07268   -0.05305
 13 Pd    0.10808   -0.02735   -0.10786
 14 Pd   -0.11739   -0.00004   -0.10776
 15 Pd    0.13041   -0.03314    0.04894
 16 Pd    0.15163   -0.09038   -0.18819
 17 Pd   -0.02119   -0.00889    0.10014
 18 Pd    0.00885   -0.17964   -0.04545
 19 Pd    0.30275   -0.26238    0.21003
 20 Pd    0.14042   -0.21620   -0.07446
 21 Au    0.08537   -0.06133   -0.23131
 22 Pd   -0.03289   -0.35589   -0.05302
 23 Au   -0.12843   -0.47943    0.39236
 24 Pd    0.15756    0.20456    0.10283
 25 Pd    0.10685    0.05161   -0.15062
 26 Pd   -0.06373   -0.16558   -0.04223
 27 Pd   -0.02270   -0.06909   -0.00081
 28 Pd    0.04467    0.14611   -0.05638
 29 Pd    0.06617    0.14078   -0.05633
 30 Au    0.07723   -0.03212    0.40897
 31 Pd   -0.04107    0.07903   -0.08793
 32 Pd   -0.01835    0.07888   -0.01379
 33 Pd    0.16621    0.18258   -0.19445
 34 Pd   -0.13556    0.00944    0.05826
 35 Pd   -0.10819    0.18017    0.09259
 36 Pd   -0.02590    0.27784    0.08572
 37 Pd    0.04637    0.12405   -0.16457
 38 Au    0.00472    0.17257   -0.18745
 39 Pd    0.14831   -0.06950    0.11759
 40 Au   -0.19519   -0.09625   -0.21137
 41 Pd   -0.00549   -0.11472    0.10314
 42 Pd    0.33067   -0.02219   -0.20152
 43 Pd    0.03376   -0.05079   -0.22051
 44 Pd    0.12539   -0.13433   -0.08025
 45 Au    0.12246    0.06420    0.61074
 46 Pd   -0.09620   -0.18671    0.05755
 47 Pd    0.02685   -0.00507    0.13629
 48 Pd   -0.06128   -0.09056    0.05366
 49 Pd   -0.13575   -0.00627    0.08270
 50 Au   -0.12068   -0.08571   -0.61066
 51 Au    0.02524   -0.10225    0.21489
 52 Pd   -0.07972   -0.24706    0.23792
 53 Pd   -0.35588   -0.14213    0.22056
 54 Pd   -0.03073    0.07893   -0.07085
 55 Pd    0.07560    0.26741   -0.21844
 56 Pd    0.01350   -0.19569    0.25995
 57 Pd   -0.10183   -0.11416    0.13437
 58 Pd   -0.11414    0.22016    0.28778
 59 Pd   -0.05591    0.14924   -0.08266
 60 Pd   -0.21893    0.09675   -0.11869
 61 Pd    0.02461   -0.01240   -0.10669
 62 Pd    0.08885    0.09633   -0.11307

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.674721   -0.004149    9.975522    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.110254    2.487276    9.936708    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.564116   -0.024262    9.933542    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.979559    2.471802   10.003996    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.369138    3.298727   12.309668    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963634    0.817800   12.326321    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553701    3.301730   12.332317    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.116286    0.829804   12.362294    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532717    1.646702   14.643513    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954720    4.102691   14.650421    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.365949    1.653933   14.658701    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780798    4.102682   14.649756    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205773    4.907476   16.945193    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.806901    2.454637   16.939712    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.946826    2.457368   16.939721    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.552841    4.911430   10.004894    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.973728    7.363078    9.981181    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.375210    4.913856   10.010014    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796979    7.354152    9.995455    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.245133    8.165003   12.337836    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.810136    5.712248   12.309386    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.385867    8.185107   12.293702    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.955276    5.698279   12.311531    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.364487    6.505049   14.672901    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.811850    9.030821   14.643948    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.225543    6.558153   14.618603    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.627249    8.993807   14.629443    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.375060   -0.006909   16.950416    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.638090    7.386728   16.944860    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.546417    0.014078   16.944865    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.803817    7.368904   16.991394    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.373222    0.007903    9.991207    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.794259    2.465260    9.998621    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.881364    0.018258    9.980555    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.269952    2.458316   10.005826    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.691453    3.294513   12.326092    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.280917    0.846908   12.325405    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.219495    3.288901   12.300376    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.796566    0.836381   12.298087    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.229689    1.631298   14.645424    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.614104    4.085995   14.612529    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.701723    1.626776   14.643980    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.154104    4.093401   14.613513    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.543177    4.909665   16.928447    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.133575    2.443939   16.942473    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.714518    4.921164   17.011572    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.273888    2.438701   16.956253    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.217543    4.914237   10.013629    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.627495    7.363060   10.005366    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.688697    4.914117   10.008270    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.108968    7.363545    9.938934    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.542325    8.181015   12.338322    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.113064    5.709162   12.340625    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.016799    8.177028   12.338888    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.630549    5.741761   12.309748    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.059947    6.579733   14.611821    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.472502    8.990795   14.659660    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.529617    6.541576   14.647102    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.947151    9.032381   14.662444    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.696681    0.014924   16.942232    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.936672    7.381792   16.938629    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.867204   -0.001240   16.939828    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.129921    7.381750   16.939191    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:05:19  -190.054625  -1.53
iter:   2 14:08:31  -219.902065  -1.41  -1.87
iter:   3 14:11:43  -184.696180  -1.99  -1.56
iter:   4 14:14:52  -182.052866  -2.45  -2.14
iter:   5 14:18:03  -181.752379  -3.14  -2.42
iter:   6 14:21:19  -181.691996c -3.21  -2.54
iter:   7 14:24:36  -181.670528c -3.63  -2.57
iter:   8 14:27:52  -181.565428c -3.56  -2.60
iter:   9 14:31:02  -181.517460c -4.00  -2.76
iter:  10 14:34:18  -181.510494c -4.28  -2.97
iter:  11 14:37:34  -181.507471c -4.90  -3.07
iter:  12 14:40:49  -181.505831c -4.99  -3.13
iter:  13 14:44:04  -181.505755c -4.65  -3.19
iter:  14 14:47:16  -181.506779c -5.09  -3.23
iter:  15 14:50:33  -181.502644c -5.15  -3.25
iter:  16 14:53:48  -181.500653c -5.64  -3.39
iter:  17 14:57:03  -181.501131c -5.68  -3.48
iter:  18 15:00:19  -181.500420c -5.77  -3.54
iter:  19 15:03:33  -181.500357c -5.89  -3.63
iter:  20 15:06:46  -181.500748c -5.92  -3.65
iter:  21 15:10:02  -181.500061c -5.99  -3.63
iter:  22 15:13:18  -181.499730c -6.13  -3.78
iter:  23 15:16:36  -181.499770c -6.13  -3.87
iter:  24 15:19:54  -181.499741c -6.44  -3.98
iter:  25 15:23:11  -181.499723c -6.76  -4.02c
iter:  26 15:26:30  -181.499816c -7.04  -4.08c
iter:  27 15:29:44  -181.499868c -6.90  -4.06c
iter:  28 15:33:00  -181.499832c -6.88  -4.10c
iter:  29 15:36:17  -181.499907c -7.13  -4.23c
iter:  30 15:39:31  -181.499925c -7.44c -4.33c

Converged after 30 iterations.

Dipole moment: (-34.052157, -2.387593, 0.079224) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -317.957918
Potential:      +45.250926
External:        +0.000000
XC:             +97.632624
Entropy (-ST):   -3.612161
Local:           -4.619478
--------------------------
Free energy:   -183.306006
Extrapolated:  -181.499925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51471    1.42613
  0   473     -0.49413    1.33838
  0   474     -0.49051    1.32225
  0   475     -0.46810    1.21855

  1   472     -0.45696    1.16489
  1   473     -0.45081    1.13487
  1   474     -0.42727    1.01799
  1   475     -0.41396    0.95145


Fermi level: -0.42368

No gap

Forces in eV/Ang:
  0 Pd    0.00627    0.06624   -0.06825
  1 Au    0.01358   -0.05570   -0.18378
  2 Au   -0.08121    0.01591   -0.18787
  3 Pd    0.02258    0.02564    0.06207
  4 Pd    0.01935    0.01676    0.08254
  5 Pd   -0.06231    0.01867   -0.00590
  6 Pd   -0.00980   -0.07352   -0.06870
  7 Au    0.11071    0.08860   -0.27062
  8 Pd    0.04659    0.05937    0.03074
  9 Pd    0.00530   -0.03293    0.12361
 10 Au    0.02773   -0.02332   -0.03603
 11 Pd   -0.05254   -0.03748    0.06554
 12 Pd    0.03270   -0.02769   -0.08625
 13 Pd    0.05869   -0.03794   -0.02511
 14 Pd   -0.05443    0.01787    0.01687
 15 Pd    0.02483    0.02778    0.02840
 16 Pd   -0.01379   -0.04829   -0.08076
 17 Pd    0.02767    0.01769    0.00305
 18 Pd    0.04629   -0.07864   -0.02586
 19 Pd   -0.04206    0.02015   -0.03379
 20 Pd    0.00043   -0.04622    0.06951
 21 Au    0.05508   -0.09417    0.09946
 22 Pd    0.02320    0.01197    0.04357
 23 Au    0.01196    0.02176    0.15789
 24 Pd   -0.03219   -0.14868    0.12000
 25 Pd   -0.06151   -0.00842    0.04814
 26 Pd   -0.00326    0.06513    0.04991
 27 Pd   -0.01400   -0.01914    0.01201
 28 Pd    0.04354    0.03306   -0.06118
 29 Pd    0.04361    0.04021   -0.00637
 30 Au    0.02743    0.04806    0.16924
 31 Pd    0.03844   -0.00637   -0.01413
 32 Pd   -0.00586    0.07943   -0.05763
 33 Pd    0.04331    0.00053   -0.05240
 34 Pd   -0.04149    0.01921    0.00589
 35 Pd    0.05133    0.02156   -0.03699
 36 Pd   -0.00358    0.05802    0.03857
 37 Pd   -0.06487    0.04721   -0.03906
 38 Au   -0.03081   -0.01208    0.05561
 39 Pd   -0.07658   -0.01918   -0.03689
 40 Au    0.08824    0.05880    0.13205
 41 Pd   -0.02985    0.08542    0.11929
 42 Pd   -0.07108   -0.01431    0.06713
 43 Pd    0.00441   -0.03801   -0.09305
 44 Pd    0.00805   -0.00767   -0.04629
 45 Au    0.00258   -0.01344    0.14173
 46 Pd    0.00710   -0.00797    0.03425
 47 Pd    0.00980   -0.00622    0.01000
 48 Pd   -0.01347   -0.06522   -0.00406
 49 Pd   -0.07098    0.01975    0.05783
 50 Au    0.00990    0.01093   -0.16976
 51 Au   -0.08022   -0.07049   -0.06729
 52 Pd   -0.03693    0.03181   -0.04282
 53 Pd    0.08910   -0.00161   -0.06571
 54 Pd    0.01533   -0.02815   -0.02591
 55 Pd   -0.00273   -0.11268    0.05715
 56 Pd   -0.03941    0.06770   -0.00124
 57 Pd    0.00494   -0.03475    0.00108
 58 Pd    0.08325   -0.05079   -0.00791
 59 Pd    0.01577    0.03157    0.01221
 60 Pd   -0.09276    0.07991   -0.02288
 61 Pd   -0.03397    0.01355    0.04951
 62 Pd    0.00547    0.01044    0.00093

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.671859    0.002245    9.965263    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.110297    2.485274    9.909419    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.558733   -0.025697    9.905420    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.984600    2.476324   10.010993    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370114    3.303318   12.317380    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957769    0.819583   12.326916    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.554452    3.297268   12.327114    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.127251    0.840429   12.339814    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.536682    1.653987   14.647984    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954783    4.100152   14.665481    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.367394    1.653499   14.658133    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773353    4.099667   14.658660    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208031    4.903654   16.935501    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.814415    2.450322   16.935710    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.939638    2.459235   16.940108    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.557102    4.913910   10.008488    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.974224    7.356877    9.970337    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377831    4.915591   10.011612    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.801930    7.343639    9.992171    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.244603    8.163758   12.336986    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.811973    5.704656   12.315700    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.392714    8.174482   12.301143    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.957281    5.694985   12.315407    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.364097    6.501201   14.694414    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.810498    9.017893   14.657803    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.220478    6.557933   14.621711    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.626095    8.998499   14.634120    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.373307   -0.009792   16.951661    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.643211    7.392048   16.937745    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.551820    0.020079   16.943479    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.807670    7.373517   17.014306    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.376715    0.008247    9.988608    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.793412    2.474570    9.992421    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.888013    0.020644    9.972596    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.263884    2.460444   10.007185    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.695437    3.299067   12.323409    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.280212    0.856520   12.330530    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.213307    3.295420   12.294192    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.793406    0.837322   12.301506    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.223579    1.628405   14.643071    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.620834    4.090911   14.623631    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.698534    1.634239   14.657764    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.150897    4.091622   14.617957    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.544069    4.905043   16.915906    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.136018    2.441422   16.936610    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.716351    4.920579   17.034184    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.273401    2.435484   16.960568    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.218910    4.913522   10.016415    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.625304    7.355087   10.005627    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.679545    4.916101   10.015371    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.108462    7.363592    9.913394    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.534263    8.172342   12.334033    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.108187    5.709331   12.339188    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.021567    8.175044   12.334837    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.631759    5.739826   12.306134    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.060626    6.571371   14.615005    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.468555    8.995372   14.662850    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.528833    6.536486   14.648931    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.954394    9.029883   14.665292    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.697614    0.020130   16.942453    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.924181    7.391379   16.934722    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.863967    0.000018   16.943640    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.131628    7.384071   16.937845    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:44:16  -182.948907  -2.45
iter:   2 15:47:28  -192.016073  -2.13  -2.24
iter:   3 15:50:42  -181.946810  -2.59  -1.85
iter:   4 15:54:00  -181.591180  -3.29  -2.58
iter:   5 15:57:12  -181.568271c -4.00  -2.97
iter:   6 16:00:23  -181.559774c -4.33  -3.09
iter:   7 16:03:39  -181.554045c -4.81  -3.18
iter:   8 16:06:54  -181.553098c -4.80  -3.34
iter:   9 16:10:10  -181.551639c -5.24  -3.37
iter:  10 16:13:27  -181.550856c -5.65  -3.53
iter:  11 16:16:42  -181.550501c -5.81  -3.57
iter:  12 16:20:00  -181.549921c -5.72  -3.71
iter:  13 16:23:17  -181.549921c -5.73  -3.82
iter:  14 16:26:35  -181.549959c -6.38  -3.92
iter:  15 16:29:52  -181.550020c -6.45  -4.00c
iter:  16 16:33:06  -181.549569c -6.70  -3.88
iter:  17 16:36:24  -181.549577c -6.56  -4.12c
iter:  18 16:39:40  -181.549453c -6.85  -4.18c
iter:  19 16:42:56  -181.549449c -7.15  -4.31c
iter:  20 16:46:12  -181.549521c -6.88  -4.43c
iter:  21 16:49:27  -181.549504c -7.41c -4.53c

Converged after 21 iterations.

Dipole moment: (-34.712207, -3.102304, 0.085884) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -320.104710
Potential:      +46.899222
External:        +0.000000
XC:             +98.170470
Entropy (-ST):   -3.609555
Local:           -4.709708
--------------------------
Free energy:   -183.354281
Extrapolated:  -181.549504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51713    1.42169
  0   473     -0.49824    1.34103
  0   474     -0.49362    1.32046
  0   475     -0.47000    1.21086

  1   472     -0.46171    1.17090
  1   473     -0.45333    1.12997
  1   474     -0.43005    1.01429
  1   475     -0.41541    0.94119


Fermi level: -0.42719

No gap

Forces in eV/Ang:
  0 Pd    0.02866    0.00096    0.01906
  1 Au    0.00941   -0.00898   -0.12538
  2 Au   -0.03132    0.00440   -0.10354
  3 Pd   -0.00878   -0.01998    0.03502
  4 Pd    0.00867   -0.03124    0.07116
  5 Pd   -0.02914   -0.02996   -0.05731
  6 Pd   -0.03382   -0.02793   -0.05599
  7 Au   -0.01035   -0.03548   -0.10653
  8 Pd   -0.02272   -0.02565   -0.07120
  9 Pd    0.01588   -0.01788    0.01978
 10 Au   -0.00215   -0.03308   -0.02518
 11 Pd    0.01388   -0.02522    0.03208
 12 Pd    0.03168    0.01041   -0.02713
 13 Pd    0.01874   -0.03579    0.01306
 14 Pd    0.01660   -0.00524    0.06559
 15 Pd   -0.02513    0.01363    0.01482
 16 Pd    0.00029    0.01252   -0.00390
 17 Pd    0.02188    0.01886   -0.01011
 18 Pd    0.00668   -0.00890    0.00060
 19 Pd   -0.04867    0.07617   -0.05317
 20 Pd   -0.02563    0.01953    0.09248
 21 Au   -0.00478    0.01950    0.02985
 22 Pd    0.01939    0.05868    0.07089
 23 Au    0.02600    0.02631    0.09541
 24 Pd   -0.03200   -0.03021   -0.01990
 25 Pd   -0.04564   -0.00670    0.04526
 26 Pd    0.00208    0.03112   -0.02729
 27 Pd   -0.00295    0.02242    0.03389
 28 Pd    0.02458   -0.01594   -0.03117
 29 Pd    0.01830    0.00834    0.03143
 30 Au    0.01970    0.03455    0.13410
 31 Pd    0.01380   -0.00699    0.01220
 32 Pd   -0.01307    0.01497   -0.03702
 33 Pd   -0.00288   -0.02476    0.01633
 34 Pd    0.00219    0.00853   -0.01136
 35 Pd    0.04427   -0.03765   -0.02660
 36 Pd    0.04186   -0.05633    0.01793
 37 Pd   -0.01752    0.00388    0.06292
 38 Au   -0.00608   -0.03141   -0.02682
 39 Pd   -0.02225    0.02187   -0.04802
 40 Au    0.03025    0.01622    0.04042
 41 Pd    0.03354    0.01027   -0.04967
 42 Pd   -0.08624    0.00415    0.02704
 43 Pd   -0.01700   -0.00032    0.00300
 44 Pd   -0.02321    0.01913    0.02247
 45 Au   -0.00402   -0.00756    0.10112
 46 Pd    0.01007    0.02408    0.04707
 47 Pd   -0.00582    0.00012   -0.04633
 48 Pd    0.00081    0.00921   -0.02201
 49 Pd    0.00736   -0.00665   -0.00266
 50 Au    0.01920    0.01646   -0.09631
 51 Au    0.01103    0.00083   -0.08879
 52 Pd    0.00991    0.04269   -0.06916
 53 Pd    0.06573    0.01727   -0.06931
 54 Pd   -0.00889   -0.00931    0.05924
 55 Pd   -0.01528   -0.07295    0.05362
 56 Pd   -0.00526    0.01904   -0.05650
 57 Pd    0.00052    0.01486   -0.06257
 58 Pd    0.03400   -0.04218   -0.09699
 59 Pd    0.01994   -0.00922    0.04751
 60 Pd   -0.03723    0.06500    0.03861
 61 Pd   -0.02493    0.01908    0.04830
 62 Pd   -0.02166   -0.01861    0.01955

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.672816    0.005007    9.961703    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.110941    2.485067    9.875001    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.553442   -0.027328    9.873525    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.987026    2.476487   10.019417    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371249    3.302424   12.330535    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951295    0.816037   12.319655    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550898    3.292938   12.317809    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.130435    0.840903   12.317461    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.534777    1.654198   14.640526    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956818    4.096923   14.676236    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.366990    1.649630   14.655947    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.770941    4.095175   14.668332    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212964    4.902922   16.926892    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.821208    2.443089   16.935040    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.937965    2.459336   16.948909    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.556319    4.916756   10.012551    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.975494    7.355249    9.963618    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.381995    4.919005   10.011561    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.805185    7.336415    9.990466    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.239437    8.172301   12.330422    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.810087    5.702562   12.331238    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.395704    8.172032   12.307237    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.960734    5.699490   12.326907    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.366773    6.500028   14.720353    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.806372    9.009083   14.661934    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.212390    6.557220   14.628567    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.625445    9.003962   14.632077    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.371941   -0.008365   16.957045    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.649328    7.393160   16.929706    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.557314    0.024920   16.946953    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.812734    7.380315   17.046497    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.379993    0.007931    9.988584    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.791045    2.481446    9.984248    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.891720    0.019410    9.970023    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.260547    2.462686   10.006570    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702830    3.296965   12.319018    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.285682    0.854699   12.335975    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.208314    3.299751   12.299256    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.791138    0.834419   12.297997    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.218621    1.629747   14.635944    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.626902    4.094813   14.633022    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.701825    1.638327   14.657627    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.139354    4.091260   14.622487    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.542276    4.902565   16.909185    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.134652    2.442114   16.936618    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.717420    4.919661   17.062880    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.273977    2.436218   16.969607    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.218878    4.913182   10.011983    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.624020    7.352182   10.002968    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.675544    4.916013   10.018760    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.110167    7.365389    9.884056    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.532344    8.167849   12.320869    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.106858    5.713850   12.330265    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.030731    8.175663   12.324592    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.630839    5.738145   12.312461    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.059260    6.558963   14.622636    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.466106    8.998863   14.657973    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.527877    6.535538   14.641742    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.961765    9.024202   14.654680    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.700506    0.022166   16.948770    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.911766    7.405622   16.937661    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.859113    0.003222   16.951539    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.129906    7.383112   16.939268    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:54:14  -182.536750  -2.57
iter:   2 16:57:28  -191.302690  -2.22  -2.31
iter:   3 17:00:48  -181.940155  -2.65  -1.87
iter:   4 17:04:03  -181.611799  -3.40  -2.61
iter:   5 17:07:19  -181.594166c -4.13  -3.06
iter:   6 17:10:33  -181.590377c -4.63  -3.18
iter:   7 17:13:46  -181.587608c -5.01  -3.25
iter:   8 17:17:01  -181.586005c -4.91  -3.38
iter:   9 17:20:19  -181.585974c -5.33  -3.50
iter:  10 17:23:39  -181.585167c -5.78  -3.57
iter:  11 17:26:57  -181.584502c -5.67  -3.64
iter:  12 17:30:13  -181.584336c -5.96  -3.80
iter:  13 17:33:29  -181.583918c -6.07  -3.95
iter:  14 17:36:41  -181.583780c -6.61  -4.03c
iter:  15 17:39:56  -181.583870c -6.72  -4.12c
iter:  16 17:43:10  -181.583684c -6.91  -4.01c
iter:  17 17:46:23  -181.583544c -6.75  -4.19c
iter:  18 17:49:38  -181.583549c -6.86  -4.30c
iter:  19 17:52:54  -181.583544c -7.40c -4.45c

Converged after 19 iterations.

Dipole moment: (-35.307890, -3.974485, 0.085638) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -325.345722
Potential:      +51.257295
External:        +0.000000
XC:             +99.006735
Entropy (-ST):   -3.598774
Local:           -4.702464
--------------------------
Free energy:   -183.382931
Extrapolated:  -181.583544

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51861    1.41369
  0   473     -0.50371    1.35009
  0   474     -0.49631    1.31724
  0   475     -0.47219    1.20501

  1   472     -0.46586    1.17449
  1   473     -0.45476    1.12020
  1   474     -0.43241    1.00908
  1   475     -0.41745    0.93433


Fermi level: -0.43060

No gap

Forces in eV/Ang:
  0 Pd    0.00608   -0.02833    0.02155
  1 Au    0.00123    0.01793   -0.05480
  2 Au    0.01891   -0.00457   -0.04355
  3 Pd   -0.01106   -0.01332    0.01160
  4 Pd   -0.02066   -0.02156    0.00504
  5 Pd    0.00323   -0.03522   -0.05921
  6 Pd   -0.02283    0.03445   -0.00415
  7 Au   -0.03394   -0.03781   -0.02158
  8 Pd   -0.03679   -0.03101   -0.05219
  9 Pd   -0.02615   -0.01335   -0.02954
 10 Au   -0.04254   -0.02708    0.01966
 11 Pd    0.02302   -0.01327    0.02562
 12 Pd    0.00885    0.03097    0.04544
 13 Pd   -0.00371   -0.02213    0.02133
 14 Pd    0.03086   -0.01533    0.02400
 15 Pd   -0.00754    0.00282    0.01441
 16 Pd    0.02505    0.01941    0.02195
 17 Pd   -0.00996    0.00198    0.04268
 18 Pd   -0.01802    0.02078    0.03107
 19 Pd    0.01882    0.01880   -0.03545
 20 Pd   -0.02003    0.04299    0.03884
 21 Au   -0.01936    0.00387   -0.03012
 22 Pd    0.02161    0.00132    0.04220
 23 Au    0.00832    0.00731    0.07856
 24 Pd    0.00773    0.03919   -0.00800
 25 Pd   -0.00681    0.04463    0.02731
 26 Pd    0.00011   -0.03190   -0.05481
 27 Pd    0.00634    0.02081    0.01095
 28 Pd    0.00042   -0.01418   -0.00744
 29 Pd   -0.00615   -0.00347    0.00395
 30 Au    0.01679    0.03192    0.05756
 31 Pd   -0.01693   -0.00291   -0.01042
 32 Pd   -0.00392   -0.01775    0.01825
 33 Pd   -0.00628    0.00135    0.02048
 34 Pd    0.01065   -0.00831    0.01974
 35 Pd    0.00319   -0.03515   -0.02782
 36 Pd    0.00413   -0.03447   -0.02059
 37 Pd    0.02973   -0.02864    0.03911
 38 Au    0.02743    0.01000   -0.05346
 39 Pd    0.05472    0.00179    0.00396
 40 Au   -0.00404   -0.04590   -0.01460
 41 Pd    0.02102   -0.05065   -0.05685
 42 Pd    0.00161    0.01829   -0.01262
 43 Pd   -0.01750    0.02890    0.02655
 44 Pd   -0.01168    0.00772    0.02067
 45 Au   -0.00233   -0.00430    0.05683
 46 Pd    0.00957    0.00306    0.00712
 47 Pd   -0.00710    0.00231    0.00148
 48 Pd    0.01284    0.02834    0.00218
 49 Pd    0.02718   -0.00542   -0.01331
 50 Au    0.00456    0.00407   -0.04157
 51 Au    0.02987    0.02630   -0.06114
 52 Pd    0.01157    0.01903   -0.03417
 53 Pd   -0.01881   -0.03226   -0.02060
 54 Pd   -0.02516    0.03015    0.04716
 55 Pd   -0.00154    0.02189    0.00058
 56 Pd    0.02516   -0.03889   -0.03055
 57 Pd   -0.00660    0.02566   -0.03345
 58 Pd   -0.04056    0.01683   -0.01274
 59 Pd   -0.00271   -0.01065    0.00420
 60 Pd   -0.01231    0.04638    0.03955
 61 Pd    0.00720    0.01040   -0.02585
 62 Pd   -0.01681   -0.00817   -0.00594

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.673339    0.003785    9.961039    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.111390    2.486505    9.852231    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.552866   -0.028482    9.852663    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.987360    2.475889   10.024964    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.369150    3.300411   12.336691    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.948418    0.811017   12.310089    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547063    3.294910   12.313336    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.129878    0.838907   12.302250    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530631    1.652115   14.632940    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.953905    4.093563   14.679047    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.361778    1.644798   14.657589    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.771454    4.091382   14.676456    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216084    4.905845   16.928117    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.824397    2.437185   16.936685    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.939734    2.457857   16.954473    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.556198    4.918567   10.016426    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.979106    7.355760    9.962006    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.382460    4.920606   10.017558    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.804987    7.334609    9.993287    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.240194    8.176814   12.323644    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.807339    5.705828   12.342069    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.395721    8.168992   12.307094    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.965051    5.700213   12.336479    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.368559    6.500132   14.742816    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.805834    9.008234   14.665711    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.207953    6.562850   14.634914    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.625041    9.002577   14.625679    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.371975   -0.005999   16.960171    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.652288    7.392905   16.924790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.559306    0.027199   16.947994    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.817213    7.387559   17.068083    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.379585    0.007480    9.986551    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789725    2.483335    9.982923    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.893506    0.019769    9.970059    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.259565    2.462726   10.009362    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.706311    3.292887   12.313390    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.287396    0.852112   12.335940    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.209229    3.298729   12.304104    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.793319    0.835118   12.291217    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.222773    1.629566   14.633931    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.629974    4.091177   14.636765    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.704519    1.634850   14.653857    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.135476    4.093117   14.623401    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539733    4.904534   16.907736    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.133326    2.442737   16.937784    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.717762    4.918631   17.083212    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.275353    2.436090   16.973928    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.218288    4.913208   10.011741    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.624853    7.353062   10.002623    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.675716    4.915842   10.019752    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.111175    7.366474    9.864759    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.533520    8.167885   12.308085    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.106768    5.717795   12.322883    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.032215    8.171122   12.317963    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.627652    5.741101   12.319317    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.058834    6.556168   14.625720    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.467709    8.996069   14.653352    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.526654    6.537388   14.635921    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.960368    9.024099   14.650893    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.701180    0.022569   16.951025    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.903780    7.417882   16.942645    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.857935    0.005757   16.951239    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.127644    7.382350   16.938567    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:57:34  -181.783336  -2.92
iter:   2 18:00:52  -181.767437  -3.24  -2.66
iter:   3 18:04:05  -181.808155c -3.71  -2.75
iter:   4 18:07:20  -181.604374c -4.26  -2.63
iter:   5 18:10:38  -181.601989c -5.05  -3.30
iter:   6 18:13:59  -181.599746c -5.08  -3.40
iter:   7 18:17:20  -181.598914c -5.23  -3.52
iter:   8 18:20:41  -181.598474c -5.61  -3.68
iter:   9 18:23:59  -181.598662c -5.94  -3.76
iter:  10 18:27:17  -181.599686c -5.86  -3.78
iter:  11 18:30:33  -181.598165c -5.97  -3.64
iter:  12 18:33:46  -181.598013c -6.40  -4.02c
iter:  13 18:36:58  -181.598018c -6.82  -4.16c
iter:  14 18:40:11  -181.597940c -7.01  -4.20c
iter:  15 18:43:26  -181.597918c -6.94  -4.28c
iter:  16 18:46:40  -181.597917c -7.11  -4.33c
iter:  17 18:49:57  -181.597851c -7.38  -4.29c
iter:  18 18:53:12  -181.597830c -7.52c -4.49c

Converged after 18 iterations.

Dipole moment: (-36.326211, -4.529467, 0.084735) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -327.930996
Potential:      +53.396870
External:        +0.000000
XC:             +99.451442
Entropy (-ST):   -3.591975
Local:           -4.719158
--------------------------
Free energy:   -183.393817
Extrapolated:  -181.597830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51996    1.40805
  0   473     -0.50760    1.35525
  0   474     -0.49929    1.31844
  0   475     -0.47383    1.19989

  1   472     -0.46915    1.17732
  1   473     -0.45667    1.11626
  1   474     -0.43489    1.00793
  1   475     -0.42018    0.93444


Fermi level: -0.43331

No gap

Forces in eV/Ang:
  0 Pd    0.01242   -0.01981   -0.00693
  1 Au    0.00216    0.00856   -0.01321
  2 Au    0.01423    0.00442   -0.01841
  3 Pd   -0.01886   -0.00594   -0.01953
  4 Pd   -0.00268   -0.02315    0.00266
  5 Pd    0.02365   -0.01436   -0.02697
  6 Pd   -0.02316    0.01999    0.01340
  7 Au   -0.01871   -0.03022    0.01233
  8 Pd   -0.03100   -0.02102   -0.03037
  9 Pd   -0.01698   -0.00132   -0.02918
 10 Au   -0.00112   -0.02160   -0.00789
 11 Pd    0.01488   -0.00298    0.00371
 12 Pd    0.00489    0.02532    0.05442
 13 Pd   -0.01052   -0.00219    0.01667
 14 Pd    0.01202   -0.00920   -0.00248
 15 Pd    0.00236    0.00508   -0.00278
 16 Pd    0.01030    0.00476    0.00702
 17 Pd   -0.00803   -0.01135    0.05044
 18 Pd   -0.00526    0.02364    0.01435
 19 Pd    0.00059   -0.00089   -0.01337
 20 Pd    0.00017    0.01274    0.02955
 21 Au   -0.01055    0.00938    0.01965
 22 Pd    0.00978   -0.00294    0.02958
 23 Au   -0.00496   -0.00777    0.04111
 24 Pd    0.00273    0.04265   -0.03390
 25 Pd    0.00616    0.00821    0.01838
 26 Pd    0.00881   -0.02636   -0.03562
 27 Pd    0.00878    0.00009   -0.00371
 28 Pd   -0.00489   -0.00430    0.01738
 29 Pd   -0.00633   -0.00007   -0.00805
 30 Au    0.00553    0.02233    0.02072
 31 Pd   -0.01394   -0.00692   -0.03153
 32 Pd    0.00366   -0.00810    0.02386
 33 Pd   -0.01385    0.00388   -0.01601
 34 Pd    0.01609   -0.00343    0.00720
 35 Pd   -0.01015   -0.00242   -0.00718
 36 Pd    0.00209   -0.02984   -0.02412
 37 Pd    0.02082    0.00094    0.02242
 38 Au   -0.00661    0.00735    0.01004
 39 Pd    0.01353   -0.00618    0.01439
 40 Au   -0.01026   -0.00972   -0.01211
 41 Pd    0.02418   -0.04614   -0.04795
 42 Pd    0.01173    0.01646   -0.01559
 43 Pd   -0.01788    0.02980    0.02685
 44 Pd    0.00172    0.00827    0.00555
 45 Au   -0.00723   -0.00838    0.00308
 46 Pd    0.01359    0.00874   -0.00433
 47 Pd   -0.00744    0.00263    0.03569
 48 Pd    0.01236    0.01255   -0.00949
 49 Pd    0.01705    0.00159   -0.01673
 50 Au    0.00530    0.00164   -0.01095
 51 Au    0.01280    0.01526   -0.01938
 52 Pd    0.00037    0.00705   -0.00442
 53 Pd   -0.00125   -0.01245   -0.00581
 54 Pd   -0.02299   -0.00678    0.02412
 55 Pd   -0.00152    0.01295   -0.01229
 56 Pd    0.01494   -0.01805   -0.03688
 57 Pd    0.01040    0.02343   -0.01195
 58 Pd   -0.03615    0.00467   -0.00614
 59 Pd   -0.00707   -0.00355    0.00088
 60 Pd    0.00826    0.01563    0.04206
 61 Pd    0.00522    0.00956   -0.03142
 62 Pd   -0.01781   -0.00003   -0.00674

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.675573    0.001439    9.958573    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.112119    2.487497    9.837463    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.553348   -0.028073    9.837874    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.985059    2.475143   10.025358    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368324    3.296341   12.341240    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.949717    0.807090   12.302029    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541807    3.297358   12.312247    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.128608    0.834889   12.293450    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.524985    1.649029   14.625604    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.950450    4.091487   14.677993    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.360101    1.639202   14.656334    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.773020    4.088763   14.681435    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.218706    4.910321   16.935133    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.825167    2.433770   16.939424    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.941331    2.456185   16.956838    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.556826    4.920556   10.018039    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.981847    7.355885    9.960964    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.382033    4.919900   10.027450    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.804961    7.336030    9.996031    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.239658    8.179080   12.318295    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.806265    5.708180   12.352348    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.395078    8.167819   12.311814    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.968632    5.700460   12.345709    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.368775    6.499261   14.760900    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.805358    9.011776   14.663884    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.205947    6.565982   14.641090    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.626156    8.999309   14.618550    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.373047   -0.005324   16.961205    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.653578    7.392690   16.924331    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.559993    0.028854   16.947244    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.820349    7.394653   17.083245    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.378052    0.006150    9.980812    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.789592    2.484306    9.984798    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.892868    0.020423    9.966746    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.260880    2.462617   10.011523    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.707176    3.291229   12.309475    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.288579    0.847364   12.333104    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.211519    3.299413   12.308989    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.792537    0.836153   12.290910    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.224957    1.628356   14.634467    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.631144    4.089444   14.638712    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.708922    1.628030   14.646910    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.134186    4.096071   14.622586    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.536054    4.909102   16.909595    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.133144    2.444153   16.938383    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.716876    4.916734   17.094638    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.278059    2.437305   16.975819    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.217080    4.913509   10.016985    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.626775    7.354194   10.000851    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.677135    4.916305   10.018584    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.112588    7.367376    9.852070    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.534627    8.168961   12.298799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.106187    5.721017   12.318418    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.034365    8.167593   12.313158    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.623171    5.740641   12.325444    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.058331    6.554809   14.626219    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.469861    8.993485   14.645771    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.527817    6.541075   14.631612    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.955968    9.023721   14.647886    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.700735    0.022737   16.952499    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.900132    7.426634   16.950687    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.857548    0.008502   16.947496    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.124095    7.382164   16.937381    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:57:55  -181.692099  -3.06
iter:   2 19:01:04  -182.000533  -3.43  -2.85
iter:   3 19:04:19  -181.681510c -3.74  -2.51
iter:   4 19:07:34  -181.609376c -4.52  -2.85
iter:   5 19:10:47  -181.608595c -5.11  -3.39
iter:   6 19:14:01  -181.607007c -5.27  -3.48
iter:   7 19:17:18  -181.606343c -5.26  -3.58
iter:   8 19:20:35  -181.606264c -5.76  -3.75
iter:   9 19:23:48  -181.606209c -6.03  -3.84
iter:  10 19:27:03  -181.607114c -5.95  -3.83
iter:  11 19:30:20  -181.605908c -6.06  -3.68
iter:  12 19:33:39  -181.605634c -6.53  -4.09c
iter:  13 19:36:55  -181.605642c -6.86  -4.17c
iter:  14 19:40:08  -181.605607c -7.13  -4.23c
iter:  15 19:43:23  -181.605554c -7.02  -4.30c
iter:  16 19:46:39  -181.605612c -6.99  -4.29c
iter:  17 19:49:56  -181.605526c -7.18  -4.20c
iter:  18 19:53:12  -181.605471c -7.45c -4.51c

Converged after 18 iterations.

Dipole moment: (-37.055171, -4.954307, 0.084283) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -329.569798
Potential:      +54.742097
External:        +0.000000
XC:             +99.741098
Entropy (-ST):   -3.586756
Local:           -4.725490
--------------------------
Free energy:   -183.398849
Extrapolated:  -181.605471

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.52027    1.40544
  0   473     -0.50932    1.35866
  0   474     -0.50075    1.32079
  0   475     -0.47411    1.19671

  1   472     -0.47034    1.17852
  1   473     -0.45710    1.11378
  1   474     -0.43574    1.00745
  1   475     -0.42163    0.93702


Fermi level: -0.43425

No gap

Forces in eV/Ang:
  0 Pd    0.00580   -0.01428   -0.01157
  1 Au   -0.00064    0.00353    0.02276
  2 Au    0.00857    0.00404    0.00709
  3 Pd   -0.01264    0.00252   -0.02233
  4 Pd   -0.00764   -0.00687   -0.00625
  5 Pd    0.00340   -0.00057   -0.01192
  6 Pd   -0.00564   -0.00248    0.00338
  7 Au    0.00881    0.00055   -0.00807
  8 Pd    0.01610   -0.00178   -0.00528
  9 Pd   -0.00569   -0.01108   -0.00517
 10 Au   -0.01093    0.00606    0.01867
 11 Pd    0.00221    0.00117    0.01005
 12 Pd   -0.00183    0.01053    0.03692
 13 Pd   -0.01209    0.01268    0.00098
 14 Pd   -0.00179   -0.00329   -0.03856
 15 Pd    0.00778    0.00392   -0.00265
 16 Pd    0.00895   -0.00367    0.01600
 17 Pd   -0.00310   -0.00734    0.04969
 18 Pd   -0.00196    0.01334    0.01684
 19 Pd    0.00665   -0.01943    0.00069
 20 Pd   -0.00236    0.00274    0.02107
 21 Au   -0.00764   -0.01002    0.01031
 22 Pd   -0.00314   -0.00334    0.00370
 23 Au    0.00033   -0.00978    0.02490
 24 Pd    0.00773   -0.00157   -0.01071
 25 Pd    0.00393    0.00111    0.01868
 26 Pd    0.00436   -0.01917   -0.00884
 27 Pd    0.00310   -0.01219   -0.02436
 28 Pd   -0.00519    0.01128    0.02115
 29 Pd    0.00219    0.00326   -0.02519
 30 Au   -0.00089    0.01693   -0.01672
 31 Pd    0.00225   -0.00142   -0.02209
 32 Pd    0.00524   -0.00975    0.03306
 33 Pd   -0.01462    0.01171   -0.01488
 34 Pd    0.01166   -0.00401    0.00143
 35 Pd   -0.01080    0.00461    0.00691
 36 Pd   -0.01742   -0.00495   -0.02970
 37 Pd    0.00762   -0.01571    0.00786
 38 Au    0.00842   -0.00423   -0.01502
 39 Pd    0.01222    0.00627    0.01336
 40 Au   -0.00628   -0.00980    0.01402
 41 Pd   -0.01247   -0.00094   -0.01630
 42 Pd    0.00998    0.00966   -0.00717
 43 Pd   -0.01085    0.02088    0.00807
 44 Pd    0.01006    0.00426   -0.01561
 45 Au   -0.00364   -0.00210   -0.03130
 46 Pd    0.01045    0.00619   -0.02425
 47 Pd   -0.00428    0.00866    0.04378
 48 Pd    0.00525   -0.00275   -0.00504
 49 Pd    0.00567    0.00850   -0.00936
 50 Au    0.00437   -0.00085    0.01230
 51 Au    0.00348    0.00170   -0.01442
 52 Pd   -0.00545    0.00002    0.00958
 53 Pd   -0.00775   -0.00617   -0.01194
 54 Pd    0.00216    0.00392   -0.00605
 55 Pd   -0.00010    0.01066   -0.01337
 56 Pd   -0.00399   -0.01651   -0.00643
 57 Pd    0.00829    0.00952    0.02053
 58 Pd   -0.01301   -0.00784    0.01692
 59 Pd   -0.00706    0.00745   -0.01180
 60 Pd    0.00895   -0.00153    0.02499
 61 Pd   -0.00100    0.00425   -0.02702
 62 Pd   -0.00911    0.00850   -0.01764

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.677528   -0.001490    9.956685    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.112425    2.488184    9.835220    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.554541   -0.027195    9.833758    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.982241    2.474878   10.022633    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.367000    3.293491   12.342278    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.950637    0.805272   12.296946    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538787    3.297929   12.312070    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.128926    0.832912   12.288743    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.524691    1.647235   14.621578    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948365    4.089156   14.676452    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.357912    1.637548   14.658111    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.774287    4.087794   14.684528    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.219613    4.913656   16.942871    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.823718    2.434012   16.940869    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.942110    2.455013   16.953131    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.557783    4.921840   10.018315    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.984022    7.355766    9.963065    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.381455    4.918729   10.037629    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.804536    7.338677    9.999475    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.240048    8.177950   12.315911    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.805250    5.709979   12.359297    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.393562    8.166386   12.314893    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.969720    5.700620   12.350016    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.369117    6.498229   14.770848    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.806027    9.013069   14.661418    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.205548    6.567468   14.646130    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.627210    8.995592   14.614354    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.373919   -0.006375   16.958580    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.653339    7.393744   16.926925    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.560405    0.029685   16.943891    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.821418    7.399686   17.086701    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377694    0.005368    9.975914    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.790191    2.483147    9.989865    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.890466    0.021933    9.964024    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.263141    2.461997   10.012516    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.706262    3.290708   12.308661    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.286941    0.844249   12.328009    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.213526    3.297305   12.312423    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.793500    0.835811   12.288613    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.227549    1.628880   14.636227    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.630876    4.087339   14.641262    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.709214    1.625097   14.641484    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.134561    4.098570   14.621452    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.533106    4.913761   16.911854    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.134110    2.445469   16.936923    ( 0.0000,  0.0000,  0.0000)
  45 Au     3.715926    4.915672   17.094575    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.280576    2.438837   16.973446    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.215982    4.914765   10.024314    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.628322    7.354635    9.999445    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.678813    4.917500   10.016685    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.113856    7.367735    9.849355    ( 0.0000,  0.0000,  0.0000)
  51 Au     6.535782    8.169943   12.292828    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.105497    5.722626   12.317462    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.034453    8.165507   12.309429    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.621626    5.741071   12.327467    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.058011    6.555518   14.624949    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.470320    8.990326   14.641545    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.529382    6.544024   14.632173    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.952503    9.022411   14.648346    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.699727    0.023476   16.951739    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.900142    7.429879   16.957373    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.857280    0.010168   16.942635    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121355    7.382984   16.934800    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:58:05  -181.637699  -3.37
iter:   2 20:01:22  -181.733009  -3.86  -3.07
iter:   3 20:04:42  -181.636497c -4.17  -2.76
iter:   4 20:08:01  -181.610305c -4.88  -3.07
iter:   5 20:11:17  -181.609866c -5.42  -3.58
iter:   6 20:14:34  -181.609421c -5.59  -3.67
iter:   7 20:17:51  -181.609147c -5.64  -3.77
iter:   8 20:21:06  -181.609090c -6.03  -3.96
iter:   9 20:24:21  -181.609307c -6.29  -4.06c
iter:  10 20:27:37  -181.609028c -6.44  -3.93
iter:  11 20:30:55  -181.609008c -6.60  -4.11c
iter:  12 20:34:13  -181.608934c -6.78  -4.25c
iter:  13 20:37:32  -181.608939c -7.09  -4.34c
iter:  14 20:40:50  -181.608941c -7.33  -4.41c
iter:  15 20:44:10  -181.608947c -7.33  -4.47c
iter:  16 20:47:36  -181.608909c -7.41c -4.37c

Converged after 16 iterations.

Dipole moment: (-37.466518, -5.261018, 0.083295) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -329.342853
Potential:      +54.528777
External:        +0.000000
XC:             +99.720679
Entropy (-ST):   -3.585386
Local:           -4.722818
--------------------------
Free energy:   -183.401601
Extrapolated:  -181.608909

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.52085    1.40717
  0   473     -0.50985    1.36027
  0   474     -0.50154    1.32360
  0   475     -0.47407    1.19575

  1   472     -0.47074    1.17967
  1   473     -0.45701    1.11255
  1   474     -0.43605    1.00821
  1   475     -0.42257    0.94087


Fermi level: -0.43441

No gap

Forces in eV/Ang:
  0 Pd    0.00074   -0.00202   -0.01115
  1 Au   -0.00546    0.00315    0.02367
  2 Au    0.00192   -0.00035    0.00593
  3 Pd    0.00016    0.00830   -0.01803
  4 Pd   -0.00313   -0.00175    0.00720
  5 Pd    0.00564    0.00772    0.01204
  6 Pd    0.00882   -0.00682   -0.00046
  7 Au    0.00333    0.00519    0.00247
  8 Pd    0.00788    0.00494   -0.00107
  9 Pd    0.00016    0.01252    0.00559
 10 Au    0.02491   -0.00011   -0.01891
 11 Pd   -0.00682    0.00450    0.00388
 12 Pd   -0.01041    0.00031    0.01319
 13 Pd   -0.00522    0.01578    0.00113
 14 Pd   -0.01898    0.01079   -0.01798
 15 Pd    0.00368    0.00108   -0.00214
 16 Pd    0.00165   -0.01047    0.00483
 17 Pd    0.00954   -0.00255    0.02123
 18 Pd    0.00388   -0.00417    0.00593
 19 Pd   -0.00107   -0.01615    0.01667
 20 Pd    0.00164   -0.01778    0.02059
 21 Au    0.00293    0.00016    0.02065
 22 Pd   -0.02039   -0.00697    0.00649
 23 Au   -0.00911   -0.01510    0.00501
 24 Pd   -0.00300   -0.01004   -0.00825
 25 Pd    0.00746   -0.02059    0.00857
 26 Pd    0.00098   -0.00041    0.00278
 27 Pd    0.00068   -0.01030   -0.01541
 28 Pd   -0.00405    0.01240    0.01971
 29 Pd   -0.00021    0.01056   -0.02058
 30 Au   -0.00391    0.01062   -0.01399
 31 Pd    0.00389    0.00180   -0.01249
 32 Pd    0.00092    0.01257    0.01219
 33 Pd    0.00168    0.00383   -0.02737
 34 Pd    0.00608    0.00823   -0.00905
 35 Pd   -0.00621    0.01105    0.01761
 36 Pd    0.00146    0.00369   -0.00340
 37 Pd   -0.00745   -0.00270    0.00531
 38 Au   -0.01215   -0.01247    0.02476
 39 Pd   -0.02037   -0.00799   -0.00773
 40 Au   -0.00491    0.02093    0.00766
 41 Pd   -0.00705    0.01046   -0.00221
 42 Pd    0.00936   -0.00372   -0.00474
 43 Pd    0.00002   -0.00004   -0.00326
 44 Pd    0.01321   -0.00235   -0.02265
 45 Au    0.00418    0.00690   -0.03038
 46 Pd    0.00343   -0.00506   -0.01035
 47 Pd   -0.00324    0.00145    0.03113
 48 Pd   -0.00422   -0.00925   -0.00812
 49 Pd   -0.00304    0.00218    0.00086
 50 Au    0.00536   -0.00548    0.00885
 51 Au   -0.00844   -0.01359    0.01691
 52 Pd    0.00204   -0.00955    0.02086
 53 Pd    0.00039    0.01177   -0.00528
 54 Pd    0.01519   -0.00914   -0.00599
 55 Pd   -0.00293   -0.00368   -0.01027
 56 Pd   -0.00879    0.01212   -0.00847
 57 Pd    0.00868   -0.00756    0.01883
 58 Pd    0.01230   -0.01008    0.00923
 59 Pd    0.00118    0.01949   -0.01567
 60 Pd    0.00444   -0.01040    0.01134
 61 Pd   -0.00567    0.00360   -0.00800
 62 Pd    0.00312    0.00775   -0.00937

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    61.949    61.949   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    377.053   377.053   1.2% |
Hamiltonian:                                39.475     0.149   0.0% |
 Atomic:                                     6.345     4.212   0.0% |
  XC Correction:                             2.132     2.132   0.0% |
 Calculate atomic Hamiltonians:             24.367    24.367   0.1% |
 Communicate:                                0.019     0.019   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.115     0.115   0.0% |
 XC 3D grid:                                 8.479     8.479   0.0% |
LCAO initialization:                       260.589     0.446   0.0% |
 LCAO eigensolver:                          11.184     0.004   0.0% |
  Calculate projections:                     0.179     0.179   0.0% |
  DenseAtomicCorrection:                     0.160     0.160   0.0% |
  Distribute overlap matrix:                 0.042     0.042   0.0% |
  Orbital Layouts:                           1.558     1.558   0.0% |
  Potential matrix:                          9.175     9.175   0.0% |
  Sum over cells:                            0.067     0.067   0.0% |
 LCAO to grid:                             245.853   245.853   0.8% |
 Set positions (LCAO WFS):                   3.106     0.919   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.541     1.541   0.0% |
  ST tci:                                    0.524     0.524   0.0% |
  mktci:                                     0.118     0.118   0.0% |
PWDescriptor:                                0.757     0.757   0.0% |
Redistribute:                                0.068     0.068   0.0% |
SCF-cycle:                               30944.330  1274.062   4.0% |-|
 Davidson:                               27056.467  6302.825  19.7% |-------|
  Apply H:                                1745.121  1716.970   5.4% |-|
   HMM T:                                   28.151    28.151   0.1% |
  Subspace diag:                          4163.182     0.045   0.0% |
   calc_h_matrix:                         2623.636   874.531   2.7% ||
    Apply H:                              1749.105  1719.811   5.4% |-|
     HMM T:                                 29.294    29.294   0.1% |
   diagonalize:                             95.736    95.736   0.3% |
   rotate_psi:                            1443.765  1443.765   4.5% |-|
  calc. matrices:                         9259.356  5803.872  18.2% |------|
   Apply H:                               3455.484  3398.898  10.6% |---|
    HMM T:                                  56.586    56.586   0.2% |
  diagonalize:                            2519.291  2519.291   7.9% |--|
  rotate_psi:                             3066.692  3066.692   9.6% |---|
 Density:                                 1593.359     0.010   0.0% |
  Atomic density matrices:                   3.648     3.648   0.0% |
  Mix:                                     622.079   622.079   1.9% ||
  Multipole moments:                         0.239     0.239   0.0% |
  Pseudo density:                          967.384   967.375   3.0% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              899.872     3.433   0.0% |
  Atomic:                                  156.965   110.350   0.3% |
   XC Correction:                           46.615    46.615   0.1% |
  Calculate atomic Hamiltonians:           551.305   551.305   1.7% ||
  Communicate:                               0.799     0.799   0.0% |
  Poisson:                                   2.482     2.482   0.0% |
  XC 3D grid:                              184.890   184.890   0.6% |
 Orthonormalize:                           120.570     0.003   0.0% |
  calc_s_matrix:                            19.520    19.520   0.1% |
  inverse-cholesky:                          1.793     1.793   0.0% |
  projections:                              67.451    67.451   0.2% |
  rotate_psi_s:                             31.803    31.803   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     255.268   255.268   0.8% |
-------------------------------------------------------------------
Total:                                             31939.492 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 20:48:30 2023
